CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-312.317545
Energy at 298.15K	-312.333034
HF Energy	-312.317545
Nuclear repulsion energy	314.238701

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3107	2999	44.19
2	A₁	3039	2932	56.20
3	A₁	3031	2925	9.43
4	A₁	2946	2843	85.63
5	A₁	1538	1485	0.97
6	A₁	1509	1456	3.84
7	A₁	1493	1441	0.00
8	A₁	1458	1406	1.64
9	A₁	1412	1363	1.24
10	A₁	1341	1294	1.98
11	A₁	1172	1131	2.40
12	A₁	1063	1026	6.36
13	A₁	1003	968	16.40
14	A₁	923	891	5.92
15	A₁	434	419	0.42
16	A₁	317	306	0.19
17	A₁	104	100	0.17
18	A₂	3098	2990	0.00
19	A₂	3070	2963	0.00
20	A₂	2963	2859	0.00
21	A₂	1500	1448	0.00
22	A₂	1314	1268	0.00
23	A₂	1266	1222	0.00
24	A₂	1181	1140	0.00
25	A₂	896	865	0.00
26	A₂	765	738	0.00
27	A₂	232	224	0.00
28	A₂	138	134	0.00
29	A₂	77	74	0.00
30	B₁	3099	2990	117.77
31	B₁	3071	2963	9.23
32	B₁	2962	2858	108.40
33	B₁	1500	1448	10.22
34	B₁	1316	1270	0.64
35	B₁	1275	1230	3.57
36	B₁	1205	1163	4.18
37	B₁	908	876	2.78
38	B₁	766	740	2.97
39	B₁	234	226	0.26
40	B₁	159	153	4.41
41	B₁	56	54	0.22
42	B₂	3107	2998	21.29
43	B₂	3038	2932	6.28
44	B₂	3031	2925	34.80
45	B₂	2933	2830	15.19
46	B₂	1519	1466	8.69
47	B₂	1506	1453	0.00
48	B₂	1491	1439	2.00
49	B₂	1414	1365	10.96
50	B₂	1405	1356	25.96
51	B₂	1327	1281	21.78
52	B₂	1162	1121	250.22
53	B₂	1123	1084	0.10
54	B₂	1048	1012	0.12
55	B₂	897	865	1.04
56	B₂	512	494	4.37
57	B₂	249	240	0.57

Unscaled Zero Point Vibrational Energy (zpe) 42351.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 40868.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G(2df,p)

A	B	C
0.45376	0.02644	0.02570

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.376
C2	0.000	1.180	-0.399
C3	0.000	-1.180	-0.399
C4	0.000	2.382	0.535
C5	0.000	-2.382	0.535
C6	0.000	3.712	-0.222
C7	0.000	-3.712	-0.222
H8	0.886	1.207	-1.058
H9	-0.886	1.207	-1.058
H10	-0.886	-1.207	-1.058
H11	0.886	-1.207	-1.058
H12	0.878	2.315	1.188
H13	-0.878	2.315	1.188
H14	-0.878	-2.315	1.188
H15	0.878	-2.315	1.188
H16	0.000	4.559	0.470
H17	-0.884	3.808	-0.862
H18	0.884	3.808	-0.862
H19	0.000	-4.559	0.470
H20	0.884	-3.808	-0.862
H21	-0.884	-3.808	-0.862

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4109	1.4109	2.3877	2.3877	3.7602	3.7602	2.0727	2.0727	2.0727	2.0727	2.6060	2.6060	2.6060	2.6060	4.5604	4.1006	4.1006	4.5604	4.1006	4.1006
C2	1.4109		2.3591	1.5228	3.6823	2.5391	4.8952	1.1048	1.1048	2.6297	2.6297	2.1394	2.1394	3.9371	3.9371	3.4898	2.8117	2.8117	5.8044	5.0866	5.0866
C3	1.4109	2.3591		3.6823	1.5228	4.8952	2.5391	2.6297	2.6297	1.1048	1.1048	3.9371	3.9371	2.1394	2.1394	5.8044	5.0866	5.0866	3.4898	2.8117	2.8117
C4	2.3877	1.5228	3.6823		4.7648	1.5304	6.1417	2.1689	2.1689	4.0257	4.0257	1.0961	1.0961	4.8233	4.8233	2.1780	2.1834	2.1834	6.9421	6.4076	6.4076
C5	2.3877	3.6823	1.5228	4.7648		6.1417	1.5304	4.0257	4.0257	2.1689	2.1689	4.8233	4.8233	1.0961	1.0961	6.9421	6.4076	6.4076	2.1780	2.1834	2.1834
C6	3.7602	2.5391	4.8952	1.5304	6.1417		7.4249	2.7859	2.7859	5.0681	5.0681	2.1702	2.1702	6.2522	6.2522	1.0938	1.0958	1.0958	8.3008	7.5994	7.5994
C7	3.7602	4.8952	2.5391	6.1417	1.5304	7.4249		5.0681	5.0681	2.7859	2.7859	6.2522	6.2522	2.1702	2.1702	8.3008	7.5994	7.5994	1.0938	1.0958	1.0958
H8	2.0727	1.1048	2.6297	2.1689	4.0257	2.7859	5.0681		1.7725	2.9949	2.4140	2.5038	3.0631	4.5344	4.1770	3.7893	3.1523	2.6084	6.0310	5.0190	5.3220
H9	2.0727	1.1048	2.6297	2.1689	4.0257	2.7859	5.0681	1.7725		2.4140	2.9949	3.0631	2.5038	4.1770	4.5344	3.7893	2.6084	3.1523	6.0310	5.3220	5.0190
H10	2.0727	2.6297	1.1048	4.0257	2.1689	5.0681	2.7859	2.9949	2.4140		1.7725	4.5344	4.1770	2.5038	3.0631	6.0310	5.0190	5.3220	3.7893	3.1523	2.6084
H11	2.0727	2.6297	1.1048	4.0257	2.1689	5.0681	2.7859	2.4140	2.9949	1.7725		4.1770	4.5344	3.0631	2.5038	6.0310	5.3220	5.0190	3.7893	2.6084	3.1523
H12	2.6060	2.1394	3.9371	1.0961	4.8233	2.1702	6.2522	2.5038	3.0631	4.5344	4.1770		1.7566	4.9524	4.6304	2.5145	3.0881	2.5360	6.9675	6.4574	6.6935
H13	2.6060	2.1394	3.9371	1.0961	4.8233	2.1702	6.2522	3.0631	2.5038	4.1770	4.5344	1.7566		4.6304	4.9524	2.5145	2.5360	3.0881	6.9675	6.6935	6.4574
H14	2.6060	3.9371	2.1394	4.8233	1.0961	6.2522	2.1702	4.5344	4.1770	2.5038	3.0631	4.9524	4.6304		1.7566	6.9675	6.4574	6.6935	2.5145	3.0881	2.5360
H15	2.6060	3.9371	2.1394	4.8233	1.0961	6.2522	2.1702	4.1770	4.5344	3.0631	2.5038	4.6304	4.9524	1.7566		6.9675	6.6935	6.4574	2.5145	2.5360	3.0881
H16	4.5604	3.4898	5.8044	2.1780	6.9421	1.0938	8.3008	3.7893	3.7893	6.0310	6.0310	2.5145	2.5145	6.9675	6.9675		1.7669	1.7669	9.1189	8.5190	8.5190
H17	4.1006	2.8117	5.0866	2.1834	6.4076	1.0958	7.5994	3.1523	2.6084	5.0190	5.3220	3.0881	2.5360	6.4574	6.6935	1.7669		1.7677	8.5190	7.8187	7.6163
H18	4.1006	2.8117	5.0866	2.1834	6.4076	1.0958	7.5994	2.6084	3.1523	5.3220	5.0190	2.5360	3.0881	6.6935	6.4574	1.7669	1.7677		8.5190	7.6163	7.8187
H19	4.5604	5.8044	3.4898	6.9421	2.1780	8.3008	1.0938	6.0310	6.0310	3.7893	3.7893	6.9675	6.9675	2.5145	2.5145	9.1189	8.5190	8.5190		1.7669	1.7669
H20	4.1006	5.0866	2.8117	6.4076	2.1834	7.5994	1.0958	5.0190	5.3220	3.1523	2.6084	6.4574	6.6935	3.0881	2.5360	8.5190	7.8187	7.6163	1.7669		1.7677
H21	4.1006	5.0866	2.8117	6.4076	2.1834	7.5994	1.0958	5.3220	5.0190	2.6084	3.1523	6.6935	6.4574	2.5360	3.0881	8.5190	7.6163	7.8187	1.7669	1.7677

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.899	O1	C2	H8	110.369
O1	C2	H9	110.369	O1	C3	C5	108.899
O1	C3	H10	110.369	O1	C3	H11	110.369
C2	O1	C3	113.451	C2	C4	C6	112.528
C2	C4	H12	108.455	C2	C4	H13	108.455
C3	C5	C7	112.528	C3	C5	H14	108.455
C3	C5	H15	108.455	C4	C2	H8	110.255
C4	C2	H9	110.255	C4	C6	H16	111.100
C4	C6	H17	111.412	C4	C6	H18	111.412
C5	C3	H10	110.255	C5	C3	H11	110.255
C5	C7	H19	111.100	C5	C7	H20	111.412
C5	C7	H21	111.412	C6	C4	H12	110.345
C6	C4	H13	110.345	C7	C5	H14	110.345
C7	C5	H15	110.345	H8	C2	H9	106.682
H10	C3	H11	106.682	H12	C4	H13	106.504
H14	C5	H15	106.504	H16	C6	H17	107.597
H16	C6	H18	107.597	H17	C6	H18	107.526
H19	C7	H20	107.597	H19	C7	H21	107.597
H20	C7	H21	107.526

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.248
2	C	-0.030
3	C	-0.030
4	C	-0.181
5	C	-0.181
6	C	-0.382
7	C	-0.382
8	H	0.079
9	H	0.079
10	H	0.079
11	H	0.079
12	H	0.106
13	H	0.106
14	H	0.106
15	H	0.106
16	H	0.116
17	H	0.115
18	H	0.115
19	H	0.116
20	H	0.115
21	H	0.115

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.804	0.804
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.538	0.000	0.000
y	0.000	-43.684	0.000
z	0.000	0.000	-46.701

Traceless
	x	y	z
x	-0.345	0.000	0.000
y	0.000	2.435	0.000
z	0.000	0.000	-2.090

Polar
3z²-r²	-4.180
x²-y²	-1.854
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.298	0.000	0.000
y	0.000	13.474	0.000
z	0.000	0.000	9.607

<r²> (average value of r²) Å²

<r²>	435.292
(<r²>)^1/2	20.864

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-312.318310
Energy at 298.15K	-312.333993
HF Energy	-312.318310
Nuclear repulsion energy	324.716696

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3016	6.47
2	A	3101	2992	57.22
3	A	3068	2960	12.45
4	A	3036	2929	6.09
5	A	3033	2927	3.29
6	A	2971	2867	9.77
7	A	2948	2845	89.58
8	A	1532	1479	2.19
9	A	1511	1458	2.99
10	A	1496	1443	5.31
11	A	1478	1426	0.69
12	A	1451	1400	4.56
13	A	1406	1357	0.89
14	A	1379	1331	1.51
15	A	1313	1267	2.49
16	A	1266	1222	0.10
17	A	1182	1141	5.91
18	A	1144	1104	9.31
19	A	1079	1042	5.74
20	A	954	921	6.24
21	A	921	889	6.55
22	A	899	868	0.50
23	A	752	726	0.38
24	A	480	463	0.07
25	A	333	321	0.30
26	A	266	257	0.64
27	A	166	160	0.04
28	A	112	108	0.01
29	A	45	44	0.00
30	B	3125	3015	49.86
31	B	3101	2992	27.50
32	B	3067	2960	30.81
33	B	3036	2929	49.78
34	B	3033	2926	63.23
35	B	2968	2865	104.58
36	B	2935	2833	14.92
37	B	1511	1458	0.37
38	B	1508	1456	11.24
39	B	1495	1442	5.43
40	B	1478	1426	2.15
41	B	1411	1362	17.82
42	B	1393	1344	29.87
43	B	1375	1326	22.15
44	B	1304	1258	1.95
45	B	1277	1232	6.59
46	B	1185	1143	7.48
47	B	1164	1123	166.85
48	B	1105	1066	30.44
49	B	1025	989	30.90
50	B	933	901	0.88
51	B	877	846	0.16
52	B	786	758	2.27
53	B	496	478	1.00
54	B	322	310	0.57
55	B	219	212	2.13
56	B	167	161	3.49
57	B	75	73	1.15

Unscaled Zero Point Vibrational Energy (zpe) 42405.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 40921.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G(2df,p)

A	B	C
0.17753	0.03706	0.03525

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.123
C2	0.023	1.181	0.896
C3	-0.023	-1.181	0.896
C4	0.000	2.384	-0.039
C5	0.000	-2.384	-0.039
C6	-1.274	2.464	-0.885
C7	1.274	-2.464	-0.885
H8	-0.850	1.208	1.574
H9	0.925	1.203	1.531
H10	0.850	-1.208	1.574
H11	-0.925	-1.203	1.531
H12	0.880	2.331	-0.692
H13	0.111	3.291	0.568
H14	-0.880	-2.331	-0.692
H15	-0.111	-3.291	0.568
H16	-1.245	3.320	-1.566
H17	-1.396	1.555	-1.481
H18	-2.162	2.570	-0.251
H19	1.245	-3.320	-1.566
H20	1.396	-1.555	-1.481
H21	2.162	-2.570	-0.251

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4119	1.4119	2.3898	2.3898	2.9510	2.9510	2.0703	2.0702	2.0703	2.0702	2.6217	3.3224	2.6217	3.3224	3.9274	2.6340	3.3791	3.9274	2.6340	3.3791
C2	1.4119		2.3633	1.5237	3.6863	2.5488	4.2455	1.1050	1.1036	2.6180	2.6436	2.1394	2.1362	3.9590	4.4859	3.4986	2.7924	2.8310	5.2741	3.8758	4.4682
C3	1.4119	2.3633		3.6863	1.5237	4.2455	2.5488	2.6180	2.6436	1.1050	1.1036	3.9590	4.4859	2.1394	2.1362	5.2741	3.8758	4.4682	3.4986	2.7924	2.8310
C4	2.3898	1.5237	3.6863		4.7685	1.5311	5.0833	2.1695	2.1714	4.0286	4.0240	1.0966	1.0968	4.8412	5.7083	2.1809	2.1706	2.1799	6.0347	4.4210	5.4096
C5	2.3898	3.6863	1.5237	4.7685		5.0833	1.5311	4.0286	4.0240	2.1695	2.1714	4.8412	5.7083	1.0966	1.0968	6.0347	4.4210	5.4096	2.1809	2.1706	2.1799
C6	2.9510	2.5488	4.2455	1.5311	5.0833		5.5470	2.7932	3.5012	4.9028	4.4053	2.1665	2.1712	4.8151	6.0478	1.0942	1.0929	1.0961	6.3450	4.8614	6.1273
C7	2.9510	4.2455	2.5488	5.0833	1.5311	5.5470		4.9028	4.4053	2.7932	3.5012	4.8151	6.0478	2.1665	2.1712	6.3450	4.8614	6.1273	1.0942	1.0929	1.0961
H8	2.0703	1.1050	2.6180	2.1695	4.0286	2.7932	4.9028		1.7749	2.9540	2.4132	3.0634	2.5039	4.2025	4.6685	3.8043	3.1220	2.6281	5.8948	4.6911	5.1647
H9	2.0702	1.1036	2.6436	2.1714	4.0240	3.5012	4.4053	1.7749		2.4132	3.0355	2.4926	2.4381	4.5488	4.7112	4.3333	3.8178	3.8170	5.4911	4.1111	4.3526
H10	2.0703	2.6180	1.1050	4.0286	2.1695	4.9028	2.7932	2.9540	2.4132		1.7749	4.2025	4.6685	3.0634	2.5039	5.8948	4.6911	5.1647	3.8043	3.1220	2.6281
H11	2.0702	2.6436	1.1036	4.0240	2.1714	4.4053	3.5012	2.4132	3.0355	1.7749		4.5488	4.7112	2.4926	2.4381	5.4911	4.1111	4.3526	4.3333	3.8178	3.8170
H12	2.6217	2.1394	3.9590	1.0966	4.8412	2.1665	4.8151	3.0634	2.4926	4.2025	4.5488		1.7603	4.9839	5.8460	2.5016	2.5303	3.0825	5.7302	3.9994	5.0854
H13	3.3224	2.1362	4.4859	1.0968	5.7083	2.1712	6.0478	2.5039	2.4381	4.6685	4.7112	1.7603		5.8460	6.5848	2.5289	3.0787	2.5211	7.0384	5.4158	6.2629
H14	2.6217	3.9590	2.1394	4.8412	1.0966	4.8151	2.1665	4.2025	4.5488	3.0634	2.4926	4.9839	5.8460		1.7603	5.7302	3.9994	5.0854	2.5016	2.5303	3.0825
H15	3.3224	4.4859	2.1362	5.7083	1.0968	6.0478	2.1712	4.6685	4.7112	2.5039	2.4381	5.8460	6.5848	1.7603		7.0384	5.4158	6.2629	2.5289	3.0787	2.5211
H16	3.9274	3.4986	5.2741	2.1809	6.0347	1.0942	6.3450	3.8043	4.3333	5.8948	5.4911	2.5016	2.5289	5.7302	7.0384		1.7729	1.7692	7.0915	5.5453	6.9302
H17	2.6340	2.7924	3.8758	2.1706	4.4210	1.0929	4.8614	3.1220	3.8178	4.6911	4.1111	2.5303	3.0787	3.9994	5.4158	1.7729		1.7685	5.5453	4.1794	5.5843
H18	3.3791	2.8310	4.4682	2.1799	5.4096	1.0961	6.1273	2.6281	3.8170	5.1647	4.3526	3.0825	2.5211	5.0854	6.2629	1.7692	1.7685		6.9302	5.5843	6.7166
H19	3.9274	5.2741	3.4986	6.0347	2.1809	6.3450	1.0942	5.8948	5.4911	3.8043	4.3333	5.7302	7.0384	2.5016	2.5289	7.0915	5.5453	6.9302		1.7729	1.7692
H20	2.6340	3.8758	2.7924	4.4210	2.1706	4.8614	1.0929	4.6911	4.1111	3.1220	3.8178	3.9994	5.4158	2.5303	3.0787	5.5453	4.1794	5.5843	1.7729		1.7685
H21	3.3791	4.4682	2.8310	5.4096	2.1799	6.1273	1.0961	5.1647	4.3526	2.6281	3.8170	5.0854	6.2629	3.0825	2.5211	6.9302	5.5843	6.7166	1.7692	1.7685

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.930	O1	C2	H8	110.093
O1	C2	H9	110.166	O1	C3	C5	108.930
O1	C3	H10	110.093	O1	C3	H11	110.166
C2	O1	C3	113.630	C2	C4	C6	113.096
C2	C4	H12	108.366	C2	C4	H13	108.102
C3	C5	C7	113.096	C3	C5	H14	108.366
C3	C5	H15	108.102	C4	C2	H8	110.226
C4	C2	H9	110.455	C4	C6	H16	111.260
C4	C6	H17	110.518	C4	C6	H18	111.068
C5	C3	H10	110.226	C5	C3	H11	110.455
C5	C7	H19	111.260	C5	C7	H20	110.518
C5	C7	H21	111.068	C6	C4	H12	109.973
C6	C4	H13	110.332	C7	C5	H14	109.973
C7	C5	H15	110.332	H8	C2	H9	106.962
H10	C3	H11	106.962	H12	C4	H13	106.745
H14	C5	H15	106.745	H16	C6	H17	108.318
H16	C6	H18	107.753	H17	C6	H18	107.790
H19	C7	H20	108.318	H19	C7	H21	107.753
H20	C7	H21	107.790

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.242
2	C	-0.034
3	C	-0.034
4	C	-0.187
5	C	-0.187
6	C	-0.364
7	C	-0.364
8	H	0.079
9	H	0.081
10	H	0.079
11	H	0.081
12	H	0.105
13	H	0.093
14	H	0.105
15	H	0.093
16	H	0.108
17	H	0.132
18	H	0.108
19	H	0.108
20	H	0.132
21	H	0.108

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.866	0.866
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.439	0.358	0.000
y	0.358	-43.916	0.000
z	0.000	0.000	-45.513

Traceless
	x	y	z
x	-1.725	0.358	0.000
y	0.358	2.061	0.000
z	0.000	0.000	-0.336

Polar
3z²-r²	-0.672
x²-y²	-2.524
xy	0.358
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.871	-0.561	0.000
y	-0.561	12.187	0.000
z	0.000	0.000	9.998

<r²> (average value of r²) Å²

<r²>	344.895
(<r²>)^1/2	18.571

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)