CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-310.981172
Energy at 298.15K
HF Energy	-310.981172
Nuclear repulsion energy	334.765339

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	2982	85.21
2	A	3086	2978	43.48
3	A	3082	2974	11.73
4	A	3072	2965	62.63
5	A	3070	2962	35.20
6	A	3066	2958	24.00
7	A	3036	2930	15.41
8	A	3032	2926	27.00
9	A	3030	2924	31.36
10	A	3016	2910	23.87
11	A	2996	2891	45.33
12	A	2971	2867	80.79
13	A	1482	1430	4.46
14	A	1471	1420	3.90
15	A	1462	1411	5.99
16	A	1456	1405	6.17
17	A	1451	1401	4.64
18	A	1439	1389	2.36
19	A	1406	1357	5.42
20	A	1391	1342	6.63
21	A	1389	1341	5.95
22	A	1380	1332	4.51
23	A	1371	1323	0.80
24	A	1345	1298	0.71
25	A	1316	1270	3.96
26	A	1305	1259	14.62
27	A	1281	1236	3.28
28	A	1259	1215	27.42
29	A	1232	1189	2.55
30	A	1199	1157	9.18
31	A	1181	1140	99.34
32	A	1131	1092	4.04
33	A	1125	1086	9.86
34	A	1056	1019	7.03
35	A	1027	991	14.84
36	A	1026	990	4.65
37	A	985	950	7.74
38	A	909	877	3.47
39	A	902	871	0.40
40	A	865	834	1.91
41	A	833	803	4.99
42	A	814	785	5.60
43	A	763	736	1.03
44	A	567	547	5.20
45	A	498	481	2.20
46	A	410	396	1.45
47	A	354	341	0.57
48	A	323	312	0.14
49	A	272	263	2.07
50	A	190	184	2.00
51	A	135	130	2.09

Unscaled Zero Point Vibrational Energy (zpe) 38272.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 36933.1 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 B3PW91/cc-pVDZ

A	B	C
0.11074	0.10075	0.06049

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.776	-1.206	-0.490
C2	-1.691	-0.231	-0.033
C3	-1.074	1.104	0.402
C4	0.176	1.521	-0.380
C5	1.458	0.852	0.130
C6	1.554	-0.656	-0.101
C7	0.338	-1.459	0.349
H8	-2.363	-0.069	-0.891
H9	-2.313	-0.636	0.793
H10	-1.860	1.873	0.305
H11	-0.822	1.079	1.478
H12	0.038	1.312	-1.456
H13	0.300	2.613	-0.290
H14	2.332	1.336	-0.340
H15	1.546	1.061	1.213
H16	1.691	-0.861	-1.177
H17	2.452	-1.048	0.409
H18	0.094	-1.266	1.412
H19	0.554	-2.537	0.261

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4130	2.4945	2.8900	3.1002	2.4253	1.4168	1.9924	2.0811	3.3596	3.0154	2.8173	3.9726	4.0177	3.6653	2.5842	3.3547	2.0926	2.0256
C2	1.4130		1.5334	2.5829	3.3336	3.2730	2.4015	1.1019	1.1104	2.1374	2.1794	2.7195	3.4807	4.3275	3.7013	3.6254	4.2456	2.5186	3.2313
C3	2.4945	1.5334		1.5325	2.5593	3.2032	2.9267	2.1703	2.1718	1.1037	1.1048	2.1760	2.1551	3.4935	2.7436	3.7425	4.1314	2.8287	3.9910
C4	2.8900	2.5829	1.5325		1.5332	2.5914	3.0714	3.0386	3.4960	2.1771	2.1546	1.1045	1.1030	2.1640	2.1513	2.9333	3.5218	3.3140	4.1248
C5	3.1002	3.3336	2.5593	1.5332		1.5291	2.5775	4.0607	4.1079	3.4762	2.6580	2.1778	2.1487	1.1037	1.1067	2.1678	2.1628	2.8268	3.5098
C6	2.4253	3.2730	3.2032	2.5914	1.5291		1.5249	4.0384	3.9688	4.2684	3.3386	2.8298	3.5064	2.1520	2.1625	1.1043	1.1048	2.1894	2.1602
C7	1.4168	2.4015	2.9267	3.0714	2.5775	1.5249		3.2800	2.8105	3.9916	3.0095	3.3202	4.1215	3.5015	2.9254	2.1254	2.1547	1.1083	1.1030
H8	1.9924	1.1019	2.1703	3.0386	4.0607	4.0384	3.2800		1.7771	2.3357	3.0499	2.8271	3.8271	4.9311	4.5811	4.1403	5.0823	3.5736	3.9900
H9	2.0811	1.1104	2.1718	3.4960	4.1079	3.9688	2.8105	1.7771		2.5961	2.3735	3.7923	4.3080	5.1716	4.2371	4.4680	4.7981	2.5637	3.4804
H10	3.3596	2.1374	1.1037	2.1771	3.4762	4.2684	3.9916	2.3357	2.5961		1.7563	2.6497	2.3600	4.2752	3.6180	4.7208	5.2097	3.8596	5.0275
H11	3.0154	2.1794	1.1048	2.1546	2.6580	3.3386	3.0095	3.0499	2.3735	1.7563		3.0661	2.5958	3.6489	2.3831	4.1385	4.0477	2.5176	4.0552
H12	2.8173	2.7195	2.1760	1.1045	2.1778	2.8298	3.3202	2.8271	3.7923	2.6497	3.0661		1.7663	2.5507	3.0761	2.7445	3.8571	3.8569	4.2456
H13	3.9726	3.4807	2.1551	1.1030	2.1487	3.5064	4.1215	3.8271	4.3080	2.3600	2.5958	1.7663		2.3999	2.4942	3.8458	4.3038	4.2408	5.1851
H14	4.0177	4.3275	3.4935	2.1640	1.1037	2.1520	3.5015	4.9311	5.1716	4.2752	3.6489	2.5507	2.3999		1.7618	2.4372	2.5021	3.8531	4.3033
H15	3.6653	3.7013	2.7436	2.1513	1.1067	2.1625	2.9254	4.5811	4.2371	3.6180	2.3831	3.0761	2.4942	1.7618		3.0710	2.4322	2.7502	3.8518
H16	2.5842	3.6254	3.7425	2.9333	2.1678	1.1043	2.1254	4.1403	4.4680	4.7208	4.1385	2.7445	3.8458	2.4372	3.0710		1.7697	3.0694	2.4835
H17	3.3547	4.2456	4.1314	3.5218	2.1628	1.1048	2.1547	5.0823	4.7981	5.2097	4.0477	3.8571	4.3038	2.5021	2.4322	1.7697		2.5718	2.4166
H18	2.0926	2.5186	2.8287	3.3140	2.8268	2.1894	1.1083	3.5736	2.5637	3.8596	2.5176	3.8569	4.2408	3.8531	2.7502	3.0694	2.5718		1.7759
H19	2.0256	3.2313	3.9910	4.1248	3.5098	2.1602	1.1030	3.9900	3.4804	5.0275	4.0552	4.2456	5.1851	4.3033	3.8518	2.4835	2.4166	1.7759

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.629	O1	C2	H8	104.107
O1	C2	H9	110.553	O1	C7	C6	111.012
O1	C7	H18	111.351	O1	C7	H19	106.334
C2	O1	C7	116.128	C2	C3	C4	114.802
C2	C3	H10	107.159	C2	C3	H11	110.343
C3	C2	H8	109.794	C3	C2	H9	109.424
C3	C4	C5	113.195	C3	C4	H12	110.152
C3	C4	H13	108.619	C4	C3	H10	110.291
C4	C3	H11	108.480	C4	C5	C6	115.610
C4	C5	H14	109.221	C4	C5	H15	108.073
C5	C4	H12	110.245	C5	C4	H13	108.075
C5	C6	C7	115.121	C5	C6	H16	109.764
C5	C6	H17	109.344	C6	C5	H14	108.570
C6	C5	H15	109.214	C6	C7	H18	111.517
C6	C7	H19	109.531	C7	C6	H16	106.785
C7	C6	H17	108.994	H8	C2	H9	106.888
H10	C3	H11	105.354	H12	C4	H13	106.284
H14	C5	H15	105.701	H16	C6	H17	106.467
H18	C7	H19	106.862

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.330
2	C	0.132
3	C	-0.111
4	C	-0.040
5	C	-0.064
6	C	-0.058
7	C	0.115
8	H	0.038
9	H	0.021
10	H	0.030
11	H	0.031
12	H	0.037
13	H	0.027
14	H	0.026
15	H	0.028
16	H	0.041
17	H	0.023
18	H	0.018
19	H	0.035

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

	x	y	z	Total
	0.300	0.782	0.880	1.215
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.402	-2.007	-0.448
y	-2.007	-45.235	-1.637
z	-0.448	-1.637	-44.891

Traceless
	x	y	z
x	1.661	-2.007	-0.448
y	-2.007	-1.088	-1.637
z	-0.448	-1.637	-0.573

Polar
3z²-r²	-1.146
x²-y²	1.833
xy	-2.007
xz	-0.448
yz	-1.637

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

	x	y	z
x	11.078	-0.381	-0.088
y	-0.381	10.364	-0.207
z	-0.088	-0.207	9.025

<r²> (average value of r²) Å²

<r²>	212.012
(<r²>)^1/2	14.561

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12O (Oxepane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)