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 BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-312.132120
Energy at 298.15K	-312.147395
HF Energy	-312.132120
Nuclear repulsion energy	311.667630

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3029	3012	48.07
2	A₁	2962	2945	68.97
3	A₁	2957	2941	0.34
4	A₁	2862	2846	92.20
5	A₁	1499	1490	0.38
6	A₁	1472	1464	2.67
7	A₁	1455	1447	0.00
8	A₁	1411	1403	2.41
9	A₁	1373	1365	1.35
10	A₁	1303	1296	1.18
11	A₁	1132	1126	1.34
12	A₁	1021	1015	3.81
13	A₁	952	946	17.27
14	A₁	897	892	5.48
15	A₁	422	419	0.35
16	A₁	307	305	0.20
17	A₁	101	100	0.17
18	A₂	3020	3004	0.00
19	A₂	2990	2974	0.00
20	A₂	2874	2858	0.00
21	A₂	1464	1456	0.00
22	A₂	1278	1271	0.00
23	A₂	1229	1222	0.00
24	A₂	1146	1140	0.00
25	A₂	874	869	0.00
26	A₂	748	744	0.00
27	A₂	227	225	0.00
28	A₂	135	134	0.00
29	A₂	75	75	0.00
30	B₁	3020	3004	121.95
31	B₁	2990	2974	13.75
32	B₁	2871	2856	118.37
33	B₁	1464	1456	8.62
34	B₁	1279	1272	0.36
35	B₁	1236	1230	2.86
36	B₁	1170	1164	4.07
37	B₁	885	880	2.64
38	B₁	749	745	2.81
39	B₁	227	226	0.20
40	B₁	150	149	3.96
41	B₁	55	54	0.21
42	B₂	3029	3012	22.60
43	B₂	2961	2945	19.34
44	B₂	2957	2941	25.60
45	B₂	2847	2831	18.21
46	B₂	1481	1473	6.85
47	B₂	1467	1459	0.30
48	B₂	1453	1445	2.74
49	B₂	1376	1369	4.91
50	B₂	1358	1350	26.21
51	B₂	1290	1283	26.91
52	B₂	1090	1084	81.53
53	B₂	1084	1078	163.93
54	B₂	1011	1005	0.07
55	B₂	869	864	0.81
56	B₂	495	493	4.09
57	B₂	242	241	0.52

Unscaled Zero Point Vibrational Energy (zpe) 41159.8 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 40933.4 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 BLYP/6-31G(2df,p)

A	B	C
0.44708	0.02600	0.02527

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.381
C2	0.000	1.191	-0.405
C3	0.000	-1.191	-0.405
C4	0.000	2.402	0.538
C5	0.000	-2.402	0.538
C6	0.000	3.744	-0.221
C7	0.000	-3.744	-0.221
H8	0.892	1.217	-1.069
H9	-0.892	1.217	-1.069
H10	-0.892	-1.217	-1.069
H11	0.892	-1.217	-1.069
H12	0.884	2.334	1.194
H13	-0.884	2.334	1.194
H14	-0.884	-2.334	1.194
H15	0.884	-2.334	1.194
H16	0.000	4.593	0.480
H17	-0.889	3.843	-0.865
H18	0.889	3.843	-0.865
H19	0.000	-4.593	0.480
H20	0.889	-3.843	-0.865
H21	-0.889	-3.843	-0.865

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		1.4275	1.4275	2.4067	2.4067	3.7921	3.7921	2.0929	2.0929	2.0929	2.0929	2.6244	2.6244	2.6244	2.6244	4.5941	4.1372	4.1372	4.5941	4.1372	4.1372
C2	1.4275		2.3826	1.5341	3.7145	2.5594	4.9388	1.1124	1.1124	2.6527	2.6527	2.1548	2.1548	3.9703	3.9703	3.5150	2.8348	2.8348	5.8516	5.1333	5.1333
C3	1.4275	2.3826		3.7145	1.5341	4.9388	2.5594	2.6527	2.6527	1.1124	1.1124	3.9703	3.9703	2.1548	2.1548	5.8516	5.1333	5.1333	3.5150	2.8348	2.8348
C4	2.4067	1.5341	3.7145		4.8033	1.5417	6.1923	2.1862	2.1862	4.0584	4.0584	1.1031	1.1031	4.8616	4.8616	2.1921	2.1991	2.1991	6.9949	6.4621	6.4621
C5	2.4067	3.7145	1.5341	4.8033		6.1923	1.5417	4.0584	4.0584	2.1862	2.1862	4.8616	4.8616	1.1031	1.1031	6.9949	6.4621	6.4621	2.1921	2.1991	2.1991
C6	3.7921	2.5594	4.9388	1.5417	6.1923		7.4881	2.8109	2.8109	5.1115	5.1115	2.1844	2.1844	6.3024	6.3024	1.1007	1.1025	1.1025	8.3664	7.6666	7.6666
C7	3.7921	4.9388	2.5594	6.1923	1.5417	7.4881		5.1115	5.1115	2.8109	2.8109	6.3024	6.3024	2.1844	2.1844	8.3664	7.6666	7.6666	1.1007	1.1025	1.1025
H8	2.0929	1.1124	2.6527	2.1862	4.0584	2.8109	5.1115		1.7849	3.0184	2.4340	2.5232	3.0857	4.5697	4.2103	3.8199	3.1804	2.6344	6.0787	5.0646	5.3689
H9	2.0929	1.1124	2.6527	2.1862	4.0584	2.8109	5.1115	1.7849		2.4340	3.0184	3.0857	2.5232	4.2103	4.5697	3.8199	2.6344	3.1804	6.0787	5.3689	5.0646
H10	2.0929	2.6527	1.1124	4.0584	2.1862	5.1115	2.8109	3.0184	2.4340		1.7849	4.5697	4.2103	2.5232	3.0857	6.0787	5.0646	5.3689	3.8199	3.1804	2.6344
H11	2.0929	2.6527	1.1124	4.0584	2.1862	5.1115	2.8109	2.4340	3.0184	1.7849		4.2103	4.5697	3.0857	2.5232	6.0787	5.3689	5.0646	3.8199	2.6344	3.1804
H12	2.6244	2.1548	3.9703	1.1031	4.8616	2.1844	6.3024	2.5232	3.0857	4.5697	4.2103		1.7676	4.9907	4.6672	2.5290	3.1084	2.5531	7.0192	6.5112	6.7483
H13	2.6244	2.1548	3.9703	1.1031	4.8616	2.1844	6.3024	3.0857	2.5232	4.2103	4.5697	1.7676		4.6672	4.9907	2.5290	2.5531	3.1084	7.0192	6.7483	6.5112
H14	2.6244	3.9703	2.1548	4.8616	1.1031	6.3024	2.1844	4.5697	4.2103	2.5232	3.0857	4.9907	4.6672		1.7676	7.0192	6.5112	6.7483	2.5290	3.1084	2.5531
H15	2.6244	3.9703	2.1548	4.8616	1.1031	6.3024	2.1844	4.2103	4.5697	3.0857	2.5232	4.6672	4.9907	1.7676		7.0192	6.7483	6.5112	2.5290	2.5531	3.1084
H16	4.5941	3.5150	5.8516	2.1921	6.9949	1.1007	8.3664	3.8199	3.8199	6.0787	6.0787	2.5290	2.5290	7.0192	7.0192		1.7778	1.7778	9.1860	8.5891	8.5891
H17	4.1372	2.8348	5.1333	2.1991	6.4621	1.1025	7.6666	3.1804	2.6344	5.0646	5.3689	3.1084	2.5531	6.5112	6.7483	1.7778		1.7786	8.5891	7.8901	7.6870
H18	4.1372	2.8348	5.1333	2.1991	6.4621	1.1025	7.6666	2.6344	3.1804	5.3689	5.0646	2.5531	3.1084	6.7483	6.5112	1.7778	1.7786		8.5891	7.6870	7.8901
H19	4.5941	5.8516	3.5150	6.9949	2.1921	8.3664	1.1007	6.0787	6.0787	3.8199	3.8199	7.0192	7.0192	2.5290	2.5290	9.1860	8.5891	8.5891		1.7778	1.7778
H20	4.1372	5.1333	2.8348	6.4621	2.1991	7.6666	1.1025	5.0646	5.3689	3.1804	2.6344	6.5112	6.7483	3.1084	2.5531	8.5891	7.8901	7.6870	1.7778		1.7786
H21	4.1372	5.1333	2.8348	6.4621	2.1991	7.6666	1.1025	5.3689	5.0646	2.6344	3.1804	6.7483	6.5112	2.5531	3.1084	8.5891	7.6870	7.8901	1.7778	1.7786

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	108.659	O1	C2	H8	110.362
O1	C2	H9	110.362	O1	C3	C5	108.659
O1	C3	H10	110.362	O1	C3	H11	110.362
C2	O1	C3	113.135	C2	C4	C6	112.635
C2	C4	H12	108.485	C2	C4	H13	108.485
C3	C5	C7	112.635	C3	C5	H14	108.485
C3	C5	H15	108.485	C4	C2	H8	110.380
C4	C2	H9	110.380	C4	C6	H16	111.015
C4	C6	H17	111.457	C4	C6	H18	111.457
C5	C3	H10	110.380	C5	C3	H11	110.380
C5	C7	H19	111.015	C5	C7	H20	111.457
C5	C7	H21	111.457	C6	C4	H12	110.267
C6	C4	H13	110.267	C7	C5	H14	110.267
C7	C5	H15	110.267	H8	C2	H9	106.696
H10	C3	H11	106.696	H12	C4	H13	106.488
H14	C5	H15	106.488	H16	C6	H17	107.591
H16	C6	H18	107.591	H17	C6	H18	107.531
H19	C7	H20	107.591	H19	C7	H21	107.591
H20	C7	H21	107.531

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.194
2	C	-0.028
3	C	-0.028
4	C	-0.144
5	C	-0.144
6	C	-0.342
7	C	-0.342
8	H	0.065
9	H	0.065
10	H	0.065
11	H	0.065
12	H	0.088
13	H	0.088
14	H	0.088
15	H	0.088
16	H	0.100
17	H	0.101
18	H	0.101
19	H	0.100
20	H	0.101
21	H	0.101

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	-0.742	0.742
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.863	0.000	0.000
y	0.000	-43.873	0.000
z	0.000	0.000	-46.976

Traceless
	x	y	z
x	-0.439	0.000	0.000
y	0.000	2.546	0.000
z	0.000	0.000	-2.107

Polar
3z²-r²	-4.215
x²-y²	-1.990
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	9.519	0.000	0.000
y	0.000	14.203	0.000
z	0.000	0.000	9.874

<r²> (average value of r²) Å²

<r²>	442.289
(<r²>)^1/2	21.031

Conformer 2 (C2)

Jump to S1C1

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

	hartrees
Energy at 0K	-312.132984
Energy at 298.15K	-312.148444
HF Energy	-312.132984
Nuclear repulsion energy	321.952644

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3030	7.23
2	A	3022	3006	61.01
3	A	2987	2971	13.85
4	A	2962	2946	7.13
5	A	2955	2939	2.52
6	A	2882	2866	12.80
7	A	2863	2848	93.48
8	A	1492	1483	1.50
9	A	1475	1467	2.47
10	A	1459	1451	5.16
11	A	1440	1432	0.69
12	A	1406	1399	5.51
13	A	1365	1357	0.12
14	A	1339	1332	2.80
15	A	1277	1270	1.75
16	A	1225	1219	0.04
17	A	1145	1139	3.82
18	A	1106	1099	7.32
19	A	1037	1031	5.08
20	A	917	912	3.89
21	A	894	889	9.61
22	A	868	863	0.51
23	A	731	727	0.70
24	A	465	462	0.12
25	A	324	322	0.26
26	A	258	256	0.68
27	A	162	161	0.03
28	A	108	108	0.00
29	A	43	43	0.00
30	B	3047	3030	52.88
31	B	3022	3006	27.94
32	B	2987	2970	34.86
33	B	2962	2946	49.85
34	B	2955	2938	65.56
35	B	2879	2863	116.17
36	B	2850	2834	18.00
37	B	1474	1466	2.71
38	B	1468	1460	6.40
39	B	1458	1450	5.89
40	B	1440	1432	1.72
41	B	1372	1364	13.54
42	B	1347	1339	28.99
43	B	1336	1328	28.26
44	B	1268	1261	0.82
45	B	1235	1228	5.83
46	B	1149	1143	2.55
47	B	1100	1094	100.32
48	B	1063	1057	82.15
49	B	989	984	47.58
50	B	908	903	0.68
51	B	846	842	0.10
52	B	765	761	1.98
53	B	480	478	0.86
54	B	314	312	0.53
55	B	212	211	2.05
56	B	162	161	3.04
57	B	72	71	1.04

Unscaled Zero Point Vibrational Energy (zpe) 41204.6 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 40978.0 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 BLYP/6-31G(2df,p)

A	B	C
0.17578	0.03628	0.03461

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.113
C2	0.029	1.194	0.899
C3	-0.029	-1.194	0.899
C4	0.000	2.404	-0.044
C5	0.000	-2.404	-0.044
C6	-1.293	2.493	-0.880
C7	1.293	-2.493	-0.880
H8	-0.844	1.219	1.588
H9	0.942	1.214	1.532
H10	0.844	-1.219	1.588
H11	-0.942	-1.214	1.532
H12	0.877	2.347	-0.711
H13	0.125	3.316	0.567
H14	-0.877	-2.347	-0.711
H15	-0.125	-3.316	0.567
H16	-1.264	3.352	-1.569
H17	-1.431	1.578	-1.474
H18	-2.178	2.611	-0.233
H19	1.264	-3.352	-1.569
H20	1.431	-1.578	-1.474
H21	2.178	-2.611	-0.233

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		1.4291	1.4291	2.4096	2.4096	2.9792	2.9792	2.0911	2.0908	2.0911	2.0908	2.6374	3.3487	2.6374	3.3487	3.9578	2.6569	3.4177	3.9578	2.6569	3.4177
C2	1.4291		2.3879	1.5349	3.7196	2.5693	4.2844	1.1125	1.1112	2.6384	2.6716	2.1542	2.1500	3.9931	4.5240	3.5243	2.8125	2.8563	5.3177	3.9089	4.5139
C3	1.4291	2.3879		3.7196	1.5349	4.2844	2.5693	2.6384	2.6716	1.1125	1.1112	3.9931	4.5240	2.1542	2.1500	5.3177	3.9089	4.5139	3.5243	2.8125	2.8563
C4	2.4096	1.5349	3.7196		4.8090	1.5423	5.1341	2.1863	2.1882	4.0628	4.0571	1.1036	1.1039	4.8772	5.7539	2.1959	2.1854	2.1955	6.0877	4.4671	5.4714
C5	2.4096	3.7196	1.5349	4.8090		5.1341	1.5423	4.0628	4.0571	2.1863	2.1882	4.8772	5.7539	1.1036	1.1039	6.0877	4.4671	5.4714	2.1959	2.1854	2.1955
C6	2.9792	2.5693	4.2844	1.5423	5.1341		5.6170	2.8135	3.5284	4.9438	4.4364	2.1816	2.1864	4.8606	6.0991	1.1010	1.0996	1.1029	6.4171	4.9344	6.2065
C7	2.9792	4.2844	2.5693	5.1341	1.5423	5.6170		4.9438	4.4364	2.8135	3.5284	4.8606	6.0991	2.1816	2.1864	6.4171	4.9344	6.2065	1.1010	1.0996	1.1029
H8	2.0911	1.1125	2.6384	2.1863	4.0628	2.8135	4.9438		1.7873	2.9661	2.4354	3.0852	2.5253	4.2426	4.7036	3.8327	3.1381	2.6513	5.9419	4.7305	5.2076
H9	2.0908	1.1112	2.6716	2.1882	4.0571	3.5284	4.4364	1.7873		2.4354	3.0727	2.5133	2.4529	4.5841	4.7522	4.3652	3.8469	3.8469	5.5282	4.1313	4.3897
H10	2.0911	2.6384	1.1125	4.0628	2.1863	4.9438	2.8135	2.9661	2.4354		1.7873	4.2426	4.7036	3.0852	2.5253	5.9419	4.7305	5.2076	3.8327	3.1381	2.6513
H11	2.0908	2.6716	1.1112	4.0571	2.1882	4.4364	3.5284	2.4354	3.0727	1.7873		4.5841	4.7522	2.5133	2.4529	5.5282	4.1313	4.3897	4.3652	3.8469	3.8469
H12	2.6374	2.1542	3.9931	1.1036	4.8772	2.1816	4.8606	3.0852	2.5133	4.2426	4.5841		1.7711	5.0104	5.8904	2.5166	2.5498	3.1034	5.7757	4.0364	5.1479
H13	3.3487	2.1500	4.5240	1.1039	5.7539	2.1864	6.0991	2.5253	2.4529	4.7036	4.7522	1.7711		5.8904	6.6358	2.5482	3.0992	2.5371	7.0932	5.4606	6.3230
H14	2.6374	3.9931	2.1542	4.8772	1.1036	4.8606	2.1816	4.2426	4.5841	3.0852	2.5133	5.0104	5.8904		1.7711	5.7757	4.0364	5.1479	2.5166	2.5498	3.1034
H15	3.3487	4.5240	2.1500	5.7539	1.1039	6.0991	2.1864	4.7036	4.7522	2.5253	2.4529	5.8904	6.6358	1.7711		7.0932	5.4606	6.3230	2.5482	3.0992	2.5371
H16	3.9578	3.5243	5.3177	2.1959	6.0877	1.1010	6.4171	3.8327	4.3652	5.9419	5.5282	2.5166	2.5482	5.7757	7.0932		1.7840	1.7800	7.1648	5.6195	7.0138
H17	2.6569	2.8125	3.9089	2.1854	4.4671	1.0996	4.9344	3.1381	3.8469	4.7305	4.1313	2.5498	3.0992	4.0364	5.4606	1.7840		1.7794	5.6195	4.2607	5.6671
H18	3.4177	2.8563	4.5139	2.1955	5.4714	1.1029	6.2065	2.6513	3.8469	5.2076	4.3897	3.1034	2.5371	5.1479	6.3230	1.7800	1.7794		7.0138	5.6671	6.8004
H19	3.9578	5.3177	3.5243	6.0877	2.1959	6.4171	1.1010	5.9419	5.5282	3.8327	4.3652	5.7757	7.0932	2.5166	2.5482	7.1648	5.6195	7.0138		1.7840	1.7800
H20	2.6569	3.9089	2.8125	4.4671	2.1854	4.9344	1.0996	4.7305	4.1313	3.1381	3.8469	4.0364	5.4606	2.5498	3.0992	5.6195	4.2607	5.6671	1.7840		1.7794
H21	3.4177	4.5139	2.8563	5.4714	2.1955	6.2065	1.1029	5.2076	4.3897	2.6513	3.8469	5.1479	6.3230	3.1034	2.5371	7.0138	5.6671	6.8004	1.7800	1.7794

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	108.723	O1	C2	H8	110.101
O1	C2	H9	110.156	O1	C3	C5	108.723
O1	C3	H10	110.101	O1	C3	H11	110.156
C2	O1	C3	113.328	C2	C4	C6	113.221
C2	C4	H12	108.354	C2	C4	H13	108.014
C3	C5	C7	113.221	C3	C5	H14	108.354
C3	C5	H15	108.014	C4	C2	H8	110.329
C4	C2	H9	110.550	C4	C6	H16	111.251
C4	C6	H17	110.507	C4	C6	H18	111.104
C5	C3	H10	110.329	C5	C3	H11	110.550
C5	C7	H19	111.251	C5	C7	H20	110.507
C5	C7	H21	111.104	C6	C4	H12	109.973
C6	C4	H13	110.335	C7	C5	H14	109.973
C7	C5	H15	110.335	H8	C2	H9	106.977
H10	C3	H11	106.977	H12	C4	H13	106.705
H14	C5	H15	106.705	H16	C6	H17	108.330
H16	C6	H18	107.732	H17	C6	H18	107.785
H19	C7	H20	108.330	H19	C7	H21	107.732
H20	C7	H21	107.785

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.190
2	C	-0.029
3	C	-0.029
4	C	-0.150
5	C	-0.150
6	C	-0.324
7	C	-0.324
8	H	0.064
9	H	0.065
10	H	0.064
11	H	0.065
12	H	0.088
13	H	0.077
14	H	0.088
15	H	0.077
16	H	0.093
17	H	0.117
18	H	0.094
19	H	0.093
20	H	0.117
21	H	0.094

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	0.802	0.802
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.727	0.351	0.000
y	0.351	-44.172	0.000
z	0.000	0.000	-45.868

Traceless
	x	y	z
x	-1.707	0.351	0.000
y	0.351	2.125	0.000
z	0.000	0.000	-0.418

Polar
3z²-r²	-0.836
x²-y²	-2.555
xy	0.351
xz	0.000
yz	0.000

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

	x	y	z
x	10.161	-0.616	0.000
y	-0.616	12.765	0.000
z	0.000	0.000	10.300

<r²> (average value of r²) Å²

<r²>	351.051
(<r²>)^1/2	18.736

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

using model chemistry: BLYP/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: BLYP/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)