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 LSDA/6-31G*

	hartrees
Energy at 0K	-310.605198
Energy at 298.15K	-310.620595
HF Energy	-310.605198
Nuclear repulsion energy	316.960863

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	3023	22.63
2	A₁	2993	2937	51.28
3	A₁	2985	2929	2.66
4	A₁	2866	2813	88.64
5	A₁	1501	1473	2.90
6	A₁	1471	1443	9.09
7	A₁	1455	1428	0.18
8	A₁	1419	1393	0.08
9	A₁	1375	1349	3.69
10	A₁	1294	1270	3.59
11	A₁	1169	1147	3.48
12	A₁	1083	1063	9.48
13	A₁	1045	1025	14.93
14	A₁	910	893	11.22
15	A₁	427	419	0.31
16	A₁	322	316	0.17
17	A₁	100	98	0.17
18	A₂	3063	3006	0.00
19	A₂	3034	2977	0.00
20	A₂	2888	2834	0.00
21	A₂	1459	1432	0.00
22	A₂	1271	1247	0.00
23	A₂	1226	1203	0.00
24	A₂	1149	1127	0.00
25	A₂	871	855	0.00
26	A₂	754	740	0.00
27	A₂	232	228	0.00
28	A₂	146	143	0.00
29	A₂	82	80	0.00
30	B₁	3063	3006	69.06
31	B₁	3034	2977	9.55
32	B₁	2879	2825	121.84
33	B₁	1459	1432	23.03
34	B₁	1270	1246	0.30
35	B₁	1234	1211	4.52
36	B₁	1173	1151	2.96
37	B₁	883	866	4.08
38	B₁	754	740	7.39
39	B₁	233	229	0.45
40	B₁	161	158	4.13
41	B₁	59	58	0.20
42	B₂	3081	3023	14.59
43	B₂	2993	2937	8.84
44	B₂	2985	2929	18.78
45	B₂	2855	2802	18.59
46	B₂	1478	1451	15.56
47	B₂	1466	1438	0.20
48	B₂	1453	1426	3.29
49	B₂	1378	1352	3.42
50	B₂	1368	1343	53.61
51	B₂	1279	1255	5.14
52	B₂	1218	1195	224.41
53	B₂	1118	1097	4.13
54	B₂	1074	1054	0.24
55	B₂	895	879	4.47
56	B₂	515	505	6.60
57	B₂	241	236	0.57

Unscaled Zero Point Vibrational Energy (zpe) 41632.6 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 40854.1 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 LSDA/6-31G*

A	B	C
0.44842	0.02720	0.02641

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.415
C2	0.000	1.157	-0.364
C3	0.000	-1.157	-0.364
C4	0.000	2.364	0.532
C5	0.000	-2.364	0.532
C6	0.000	3.650	-0.260
C7	0.000	-3.650	-0.260
H8	0.893	1.176	-1.037
H9	-0.893	1.176	-1.037
H10	-0.893	-1.176	-1.037
H11	0.893	-1.176	-1.037
H12	0.885	2.308	1.193
H13	-0.885	2.308	1.193
H14	-0.885	-2.308	1.193
H15	0.885	-2.308	1.193
H16	0.000	4.534	0.399
H17	-0.890	3.721	-0.911
H18	0.890	3.721	-0.911
H19	0.000	-4.534	0.399
H20	0.890	-3.721	-0.911
H21	-0.890	-3.721	-0.911

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		1.3948	1.3948	2.3664	2.3664	3.7121	3.7121	2.0709	2.0709	2.0709	2.0709	2.5913	2.5913	2.5913	2.5913	4.5340	4.0491	4.0491	4.5340	4.0491	4.0491
C2	1.3948		2.3132	1.5031	3.6324	2.4958	4.8079	1.1181	1.1181	2.5865	2.5865	2.1290	2.1290	3.9002	3.9002	3.4626	2.7687	2.7687	5.7416	4.9879	4.9879
C3	1.3948	2.3132		3.6324	1.5031	4.8079	2.4958	2.5865	2.5865	1.1181	1.1181	3.9002	3.9002	2.1290	2.1290	5.7416	4.9879	4.9879	3.4626	2.7687	2.7687
C4	2.3664	1.5031	3.6324		4.7271	1.5105	6.0656	2.1605	2.1605	3.9729	3.9729	1.1059	1.1059	4.8005	4.8005	2.1745	2.1714	2.1714	6.8988	6.3160	6.3160
C5	2.3664	3.6324	1.5031	4.7271		6.0656	1.5105	3.9729	3.9729	2.1605	2.1605	4.8005	4.8005	1.1059	1.1059	6.8988	6.3160	6.3160	2.1745	2.1714	2.1714
C6	3.7121	2.4958	4.8079	1.5105	6.0656		7.3004	2.7430	2.7430	4.9691	4.9691	2.1663	2.1663	6.1963	6.1963	1.1023	1.1050	1.1050	8.2106	7.4530	7.4530
C7	3.7121	4.8079	2.4958	6.0656	1.5105	7.3004		4.9691	4.9691	2.7430	2.7430	6.1963	6.1963	2.1663	2.1663	8.2106	7.4530	7.4530	1.1023	1.1050	1.1050
H8	2.0709	1.1181	2.5865	2.1605	3.9729	2.7430	4.9691		1.7863	2.9531	2.3516	2.5003	3.0680	4.5021	4.1361	3.7599	3.1099	2.5481	5.9549	4.8982	5.2126
H9	2.0709	1.1181	2.5865	2.1605	3.9729	2.7430	4.9691	1.7863		2.3516	2.9531	3.0680	2.5003	4.1361	4.5021	3.7599	2.5481	3.1099	5.9549	5.2126	4.8982
H10	2.0709	2.5865	1.1181	3.9729	2.1605	4.9691	2.7430	2.9531	2.3516		1.7863	4.5021	4.1361	2.5003	3.0680	5.9549	4.8982	5.2126	3.7599	3.1099	2.5481
H11	2.0709	2.5865	1.1181	3.9729	2.1605	4.9691	2.7430	2.3516	2.9531	1.7863		4.1361	4.5021	3.0680	2.5003	5.9549	5.2126	4.8982	3.7599	2.5481	3.1099
H12	2.5913	2.1290	3.9002	1.1059	4.8005	2.1663	6.1963	2.5003	3.0680	4.5021	4.1361		1.7699	4.9441	4.6164	2.5232	3.0935	2.5338	6.9446	6.3854	6.6274
H13	2.5913	2.1290	3.9002	1.1059	4.8005	2.1663	6.1963	3.0680	2.5003	4.1361	4.5021	1.7699		4.6164	4.9441	2.5232	2.5338	3.0935	6.9446	6.6274	6.3854
H14	2.5913	3.9002	2.1290	4.8005	1.1059	6.1963	2.1663	4.5021	4.1361	2.5003	3.0680	4.9441	4.6164		1.7699	6.9446	6.3854	6.6274	2.5232	3.0935	2.5338
H15	2.5913	3.9002	2.1290	4.8005	1.1059	6.1963	2.1663	4.1361	4.5021	3.0680	2.5003	4.6164	4.9441	1.7699		6.9446	6.6274	6.3854	2.5232	2.5338	3.0935
H16	4.5340	3.4626	5.7416	2.1745	6.8988	1.1023	8.2106	3.7599	3.7599	5.9549	5.9549	2.5232	2.5232	6.9446	6.9446		1.7804	1.7804	9.0679	8.4053	8.4053
H17	4.0491	2.7687	4.9879	2.1714	6.3160	1.1050	7.4530	3.1099	2.5481	4.8982	5.2126	3.0935	2.5338	6.3854	6.6274	1.7804		1.7796	8.4053	7.6514	7.4415
H18	4.0491	2.7687	4.9879	2.1714	6.3160	1.1050	7.4530	2.5481	3.1099	5.2126	4.8982	2.5338	3.0935	6.6274	6.3854	1.7804	1.7796		8.4053	7.4415	7.6514
H19	4.5340	5.7416	3.4626	6.8988	2.1745	8.2106	1.1023	5.9549	5.9549	3.7599	3.7599	6.9446	6.9446	2.5232	2.5232	9.0679	8.4053	8.4053		1.7804	1.7804
H20	4.0491	4.9879	2.7687	6.3160	2.1714	7.4530	1.1050	4.8982	5.2126	3.1099	2.5481	6.3854	6.6274	3.0935	2.5338	8.4053	7.6514	7.4415	1.7804		1.7796
H21	4.0491	4.9879	2.7687	6.3160	2.1714	7.4530	1.1050	5.2126	4.8982	2.5481	3.1099	6.6274	6.3854	2.5338	3.0935	8.4053	7.4415	7.6514	1.7804	1.7796

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	109.434	O1	C2	H8	110.507
O1	C2	H9	110.507	O1	C3	C5	109.434
O1	C3	H10	110.507	O1	C3	H11	110.507
C2	O1	C3	112.036	C2	C4	C6	111.825
C2	C4	H12	108.421	C2	C4	H13	108.421
C3	C5	C7	111.825	C3	C5	H14	108.421
C3	C5	H15	108.421	C4	C2	H8	110.160
C4	C2	H9	110.160	C4	C6	H16	111.705
C4	C6	H17	111.296	C4	C6	H18	111.296
C5	C3	H10	110.160	C5	C3	H11	110.160
C5	C7	H19	111.705	C5	C7	H20	111.296
C5	C7	H21	111.296	C6	C4	H12	110.835
C6	C4	H13	110.835	C7	C5	H14	110.835
C7	C5	H15	110.835	H8	C2	H9	106.031
H10	C3	H11	106.031	H12	C4	H13	106.304
H14	C5	H15	106.304	H16	C6	H17	107.525
H16	C6	H18	107.525	H17	C6	H18	107.271
H19	C7	H20	107.525	H19	C7	H21	107.525
H20	C7	H21	107.271

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.392
2	C	-0.085
3	C	-0.085
4	C	-0.330
5	C	-0.330
6	C	-0.542
7	C	-0.542
8	H	0.135
9	H	0.135
10	H	0.135
11	H	0.135
12	H	0.177
13	H	0.177
14	H	0.177
15	H	0.177
16	H	0.181
17	H	0.174
18	H	0.174
19	H	0.181
20	H	0.174
21	H	0.174

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	-0.770	0.770
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.819	0.000	0.000
y	0.000	-42.964	0.000
z	0.000	0.000	-46.901

Traceless
	x	y	z
x	-0.886	0.000	0.000
y	0.000	3.396	0.000
z	0.000	0.000	-2.510

Polar
3z²-r²	-5.019
x²-y²	-2.855
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	9.380	0.000	0.000
y	0.000	13.208	0.000
z	0.000	0.000	9.615

<r²> (average value of r²) Å²

<r²>	424.844
(<r²>)^1/2	20.612

Conformer 2 (C2)

Jump to S1C1

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-310.607049
Energy at 298.15K	-310.622685
HF Energy	-310.607049
Nuclear repulsion energy	328.718467

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	3033	0.02
2	A	3072	3014	38.99
3	A	3034	2977	10.57
4	A	2992	2936	4.81
5	A	2988	2932	0.36
6	A	2908	2853	13.91
7	A	2873	2819	84.03
8	A	1492	1464	6.07
9	A	1474	1446	6.13
10	A	1453	1425	9.66
11	A	1435	1409	2.09
12	A	1407	1380	2.15
13	A	1373	1347	5.63
14	A	1331	1306	0.49
15	A	1278	1254	4.42
16	A	1231	1208	0.53
17	A	1158	1136	11.08
18	A	1126	1105	11.19
19	A	1098	1078	7.19
20	A	950	932	3.42
21	A	919	902	2.76
22	A	896	879	5.80
23	A	737	724	0.07
24	A	481	472	0.27
25	A	338	332	0.39
26	A	271	266	1.00
27	A	173	169	0.02
28	A	114	111	0.00
29	A	49	48	0.00
30	B	3091	3033	30.19
31	B	3072	3014	11.58
32	B	3034	2977	17.15
33	B	2992	2937	65.84
34	B	2988	2932	17.27
35	B	2899	2845	102.84
36	B	2862	2809	28.54
37	B	1472	1445	9.26
38	B	1465	1438	10.55
39	B	1451	1424	12.33
40	B	1435	1409	7.61
41	B	1372	1346	18.78
42	B	1356	1331	38.62
43	B	1324	1299	18.04
44	B	1270	1246	13.21
45	B	1239	1216	12.41
46	B	1209	1186	157.92
47	B	1156	1134	10.57
48	B	1102	1082	8.53
49	B	1017	998	33.88
50	B	910	893	0.62
51	B	900	884	2.38
52	B	768	754	7.40
53	B	496	486	0.91
54	B	322	316	0.91
55	B	224	220	3.15
56	B	176	173	3.17
57	B	77	76	1.04

Unscaled Zero Point Vibrational Energy (zpe) 41708.6 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 40928.7 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 LSDA/6-31G*

A	B	C
0.17923	0.03881	0.03689

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.109
C2	0.030	1.161	0.886
C3	-0.030	-1.161	0.886
C4	0.000	2.353	-0.032
C5	0.000	-2.353	-0.032
C6	-1.252	2.375	-0.879
C7	1.252	-2.375	-0.879
H8	-0.851	1.183	1.573
H9	0.940	1.170	1.531
H10	0.851	-1.183	1.573
H11	-0.940	-1.170	1.531
H12	0.898	2.316	-0.678
H13	0.085	3.270	0.578
H14	-0.898	-2.316	-0.678
H15	-0.085	-3.270	0.578
H16	-1.253	3.214	-1.594
H17	-1.338	1.433	-1.444
H18	-2.154	2.467	-0.247
H19	1.253	-3.214	-1.594
H20	1.338	-1.433	-1.444
H21	2.154	-2.467	-0.247

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		1.3972	1.3972	2.3567	2.3567	2.8606	2.8606	2.0663	2.0681	2.0663	2.0681	2.6057	3.3051	2.6057	3.3051	3.8470	2.5006	3.2947	3.8470	2.5006	3.2947
C2	1.3972		2.3225	1.5046	3.6314	2.4963	4.1362	1.1180	1.1157	2.5771	2.6062	2.1288	2.1326	3.9238	4.4434	3.4659	2.7155	2.7862	5.1753	3.7234	4.3541
C3	1.3972	2.3225		3.6314	1.5046	4.1362	2.4963	2.5771	2.6062	1.1180	1.1157	3.9238	4.4434	2.1288	2.1326	5.1753	3.7234	4.3541	3.4659	2.7155	2.7862
C4	2.3567	1.5046	3.6314		4.7050	1.5111	4.9633	2.1607	2.1742	3.9755	3.9671	1.1064	1.1059	4.7980	5.6567	2.1798	2.1516	2.1679	5.9157	4.2556	5.2838
C5	2.3567	3.6314	1.5046	4.7050		4.9633	1.5111	3.9755	3.9671	2.1607	2.1742	4.7980	5.6567	1.1064	1.1059	5.9157	4.2556	5.2838	2.1798	2.1516	2.1679
C6	2.8606	2.4963	4.1362	1.5111	4.9633		5.3696	2.7554	3.4734	4.8059	4.2982	2.1599	2.1707	4.7091	5.9463	1.1025	1.1027	1.1053	6.1664	4.6394	5.9539
C7	2.8606	4.1362	2.4963	4.9633	1.5111	5.3696		4.8059	4.2982	2.7554	3.4734	4.7091	5.9463	2.1599	2.1707	6.1664	4.6394	5.9539	1.1025	1.1027	1.1053
H8	2.0663	1.1180	2.5771	2.1607	3.9755	2.7554	4.8059		1.7919	2.9153	2.3556	3.0673	2.4943	4.1612	4.6274	3.7838	3.0664	2.5808	5.8134	4.5539	5.0669
H9	2.0681	1.1157	2.6062	2.1742	3.9671	3.4734	4.2982	1.7919		2.3556	3.0021	2.4889	2.4598	4.5181	4.6559	4.3308	3.7566	3.7976	5.3933	3.9731	4.2272
H10	2.0663	2.5771	1.1180	3.9755	2.1607	4.8059	2.7554	2.9153	2.3556		1.7919	4.1612	4.6274	3.0673	2.4943	5.8134	4.5539	5.0669	3.7838	3.0664	2.5808
H11	2.0681	2.6062	1.1157	3.9671	2.1742	4.2982	3.4734	2.3556	3.0021	1.7919		4.5181	4.6559	2.4889	2.4598	5.3933	3.9731	4.2272	4.3308	3.7566	3.7976
H12	2.6057	2.1288	3.9238	1.1064	4.7980	2.1599	4.7091	3.0673	2.4889	4.1612	4.5181		1.7745	4.9686	5.8100	2.5045	2.5235	3.0861	5.6170	3.8516	4.9646
H13	3.3051	2.1326	4.4434	1.1059	5.6567	2.1707	5.9463	2.4943	2.4598	4.6274	4.6559	1.7745		5.8100	6.5431	2.5523	3.0812	2.5181	6.9378	5.2706	6.1552
H14	2.6057	3.9238	2.1288	4.7980	1.1064	4.7091	2.1599	4.1612	4.5181	3.0673	2.4889	4.9686	5.8100		1.7745	5.6170	3.8516	4.9646	2.5045	2.5235	3.0861
H15	3.3051	4.4434	2.1326	5.6567	1.1059	5.9463	2.1707	4.6274	4.6559	2.4943	2.4598	5.8100	6.5431	1.7745		6.9378	5.2706	6.1552	2.5523	3.0812	2.5181
H16	3.8470	3.4659	5.1753	2.1798	5.9157	1.1025	6.1664	3.7838	4.3308	5.8134	5.3933	2.5045	2.5523	5.6170	6.9378		1.7898	1.7844	6.8991	5.3221	6.7602
H17	2.5006	2.7155	3.7234	2.1516	4.2556	1.1027	4.6394	3.0664	3.7566	4.5539	3.9731	2.5235	3.0812	3.8516	5.2706	1.7898		1.7804	5.3221	3.9201	5.3699
H18	3.2947	2.7862	4.3541	2.1679	5.2838	1.1053	5.9539	2.5808	3.7976	5.0669	4.2272	3.0861	2.5181	4.9646	6.1552	1.7844	1.7804		6.7602	5.3699	6.5509
H19	3.8470	5.1753	3.4659	5.9157	2.1798	6.1664	1.1025	5.8134	5.3933	3.7838	4.3308	5.6170	6.9378	2.5045	2.5523	6.8991	5.3221	6.7602		1.7898	1.7844
H20	2.5006	3.7234	2.7155	4.2556	2.1516	4.6394	1.1027	4.5539	3.9731	3.0664	3.7566	3.8516	5.2706	2.5235	3.0812	5.3221	3.9201	5.3699	1.7898		1.7804
H21	3.2947	4.3541	2.7862	5.2838	2.1679	5.9539	1.1053	5.0669	4.2272	2.5808	3.7976	4.9646	6.1552	3.0861	2.5181	6.7602	5.3699	6.5509	1.7844	1.7804

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	108.558	O1	C2	H8	109.973
O1	C2	H9	110.270	O1	C3	C5	108.558
O1	C3	H10	109.973	O1	C3	H11	110.270
C2	O1	C3	112.422	C2	C4	C6	111.737
C2	C4	H12	108.270	C2	C4	H13	108.593
C3	C5	C7	111.737	C3	C5	H14	108.270
C3	C5	H15	108.593	C4	C2	H8	110.076
C4	C2	H9	111.280	C4	C6	H16	112.075
C4	C6	H17	109.824	C4	C6	H18	110.953
C5	C3	H10	110.076	C5	C3	H11	111.280
C5	C7	H19	112.075	C5	C7	H20	109.824
C5	C7	H21	110.953	C6	C4	H12	110.256
C6	C4	H13	111.140	C7	C5	H14	110.256
C7	C5	H15	111.140	H8	C2	H9	106.678
H10	C3	H11	106.678	H12	C4	H13	106.667
H14	C5	H15	106.667	H16	C6	H17	108.512
H16	C6	H18	107.842	H17	C6	H18	107.487
H19	C7	H20	108.512	H19	C7	H21	107.842
H20	C7	H21	107.487

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.382
2	C	-0.093
3	C	-0.093
4	C	-0.333
5	C	-0.333
6	C	-0.531
7	C	-0.531
8	H	0.135
9	H	0.142
10	H	0.135
11	H	0.142
12	H	0.176
13	H	0.164
14	H	0.176
15	H	0.164
16	H	0.171
17	H	0.193
18	H	0.166
19	H	0.171
20	H	0.193
21	H	0.166

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	0.828	0.828
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.568	0.338	0.000
y	0.338	-43.714	0.000
z	0.000	0.000	-45.664

Traceless
	x	y	z
x	-1.879	0.338	0.000
y	0.338	2.402	0.000
z	0.000	0.000	-0.523

Polar
3z²-r²	-1.047
x²-y²	-2.854
xy	0.338
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	-0.545	0.000
y	-0.545	12.072	0.000
z	0.000	0.000	9.991

<r²> (average value of r²) Å²

<r²>	332.231
(<r²>)^1/2	18.227

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

using model chemistry: LSDA/6-31G*

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: LSDA/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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