CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-310.926553
Energy at 298.15K
HF Energy	-310.926553
Nuclear repulsion energy	336.616855

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	2993	73.86
2	A	3110	2990	49.53
3	A	3107	2986	14.07
4	A	3096	2976	42.66
5	A	3095	2974	56.11
6	A	3091	2971	22.91
7	A	3058	2940	18.27
8	A	3055	2936	8.62
9	A	3053	2935	42.21
10	A	3037	2919	24.38
11	A	3015	2898	42.73
12	A	2997	2881	78.29
13	A	1490	1432	5.86
14	A	1477	1420	1.99
15	A	1464	1407	6.25
16	A	1455	1398	7.96
17	A	1450	1394	5.65
18	A	1439	1383	1.95
19	A	1410	1356	5.92
20	A	1397	1343	1.39
21	A	1396	1342	11.93
22	A	1385	1331	5.01
23	A	1374	1320	0.73
24	A	1346	1294	1.01
25	A	1320	1269	6.23
26	A	1309	1258	17.37
27	A	1285	1235	4.37
28	A	1265	1216	30.76
29	A	1237	1189	2.69
30	A	1204	1157	25.00
31	A	1192	1146	78.84
32	A	1138	1093	2.09
33	A	1132	1088	7.47
34	A	1063	1021	7.18
35	A	1040	999	14.19
36	A	1029	989	4.45
37	A	988	950	6.60
38	A	917	881	4.05
39	A	906	871	0.29
40	A	874	840	1.58
41	A	834	802	4.59
42	A	819	787	5.85
43	A	767	737	0.71
44	A	564	542	5.29
45	A	493	474	1.89
46	A	414	398	1.67
47	A	359	345	0.55
48	A	317	304	0.14
49	A	269	259	2.13
50	A	194	187	1.63
51	A	149	143	2.45

Unscaled Zero Point Vibrational Energy (zpe) 38492.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 36999.3 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 B1B95/cc-pVDZ

A	B	C
0.11265	0.10144	0.06144

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.772	-1.185	-0.499
C2	-1.688	-0.221	-0.037
C3	-1.059	1.095	0.414
C4	0.177	1.502	-0.385
C5	1.457	0.842	0.124
C6	1.547	-0.662	-0.096
C7	0.324	-1.443	0.353
H8	-2.353	-0.044	-0.893
H9	-2.312	-0.636	0.778
H10	-1.836	1.871	0.348
H11	-0.784	1.042	1.480
H12	0.029	1.271	-1.452
H13	0.302	2.592	-0.316
H14	2.328	1.321	-0.349
H15	1.545	1.057	1.203
H16	1.681	-0.875	-1.168
H17	2.437	-1.056	0.417
H18	0.070	-1.224	1.407
H19	0.527	-2.521	0.288

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4075	2.4723	2.8518	3.0765	2.4106	1.4118	1.9890	2.0748	3.3447	2.9794	2.7535	3.9309	3.9883	3.6452	2.5613	3.3399	2.0838	2.0228
C2	1.4075		1.5265	2.5630	3.3238	3.2649	2.3855	1.0987	1.1069	2.1323	2.1712	2.6791	3.4572	4.3128	3.6905	3.6133	4.2334	2.4860	3.2094
C3	2.4723	1.5265		1.5275	2.5456	3.1838	2.8903	2.1633	2.1668	1.1002	1.1019	2.1675	2.1514	3.4793	2.7211	3.7271	4.1054	2.7636	3.9505
C4	2.8518	2.5630	1.5275		1.5275	2.5772	3.0393	3.0082	3.4810	2.1740	2.1480	1.1015	1.0995	2.1587	2.1426	2.9197	3.5070	3.2642	4.0943
C5	3.0765	3.3238	2.5456	1.5275		1.5228	2.5607	4.0418	4.1010	3.4574	2.6274	2.1695	2.1425	1.1002	1.1036	2.1605	2.1568	2.8001	3.4938
C6	2.4106	3.2649	3.1838	2.5772	1.5228		1.5188	4.0277	3.9565	4.2492	3.2899	2.8067	3.4910	2.1457	2.1545	1.1011	1.1013	2.1809	2.1554
C7	1.4118	2.3855	2.8903	3.0393	2.5607	1.5188		3.2671	2.7891	3.9552	2.9449	3.2726	4.0899	3.4847	2.9084	2.1164	2.1495	1.1054	1.0997
H8	1.9890	1.0987	2.1633	3.0082	4.0418	4.0277	3.2671		1.7736	2.3400	3.0453	2.7777	3.7857	4.9058	4.5604	4.1275	5.0684	3.5431	3.9779
H9	2.0748	1.1069	2.1668	3.4810	4.1010	3.9565	2.7891	1.7736		2.5871	2.3752	3.7536	4.2950	5.1598	4.2330	4.4485	4.7817	2.5329	3.4430
H10	3.3447	2.1323	1.1002	2.1740	3.4574	4.2492	3.9552	2.3400	2.5871		1.7531	2.6606	2.3521	4.2576	3.5810	4.7125	5.1805	3.7859	4.9877
H11	2.9794	2.1712	1.1019	2.1480	2.6274	3.2899	2.9449	3.0453	2.3752	1.7531		3.0513	2.6090	3.6205	2.3456	4.0947	3.9894	2.4235	3.9800
H12	2.7535	2.6791	2.1675	1.1015	2.1695	2.8067	3.2726	2.7777	3.7536	2.6606	3.0513		1.7635	2.5501	3.0645	2.7230	3.8356	3.7949	4.2023
H13	3.9309	3.4572	2.1514	1.0995	2.1425	3.4910	4.0899	3.7857	4.2950	2.3521	2.6090	1.7635		2.3922	2.4918	3.8273	4.2908	4.1937	5.1540
H14	3.9883	4.3128	3.4793	2.1587	1.1002	2.1457	3.4847	4.9058	5.1598	4.2576	3.6205	2.5501	2.3922		1.7582	2.4308	2.4998	3.8284	4.2907
H15	3.6452	3.6905	2.7211	2.1426	1.1036	2.1545	2.9084	4.5604	4.2330	3.5810	2.3456	3.0645	2.4918	1.7582		3.0613	2.4249	2.7239	3.8310
H16	2.5613	3.6133	3.7271	2.9197	2.1605	1.1011	2.1164	4.1275	4.4485	4.7125	4.0947	2.7230	3.8273	2.4308	3.0613		1.7659	3.0575	2.4828
H17	3.3399	4.2334	4.1054	3.5070	2.1568	1.1013	2.1495	5.0684	4.7817	5.1805	3.9894	3.8356	4.2908	2.4998	2.4249	1.7659		2.5715	2.4112
H18	2.0838	2.4860	2.7636	3.2642	2.8001	2.1809	1.1054	3.5431	2.5329	3.7859	2.4235	3.7949	4.1937	3.8284	2.7239	3.0575	2.5715		1.7727
H19	2.0228	3.2094	3.9505	4.0943	3.4938	2.1554	1.0997	3.9779	3.4430	4.9877	3.9800	4.2023	5.1540	4.2907	3.8310	2.4828	2.4112	1.7727

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.779	O1	C2	H8	104.374
O1	C2	H9	110.636	O1	C7	C6	110.628
O1	C7	H18	111.163	O1	C7	H19	106.644
C2	O1	C7	115.587	C2	C3	C4	114.118
C2	C3	H10	107.433	C2	C3	H11	110.347
C3	C2	H8	109.917	C3	C2	H9	109.709
C3	C4	C5	112.875	C3	C4	H12	110.011
C3	C4	H13	108.871	C4	C3	H10	110.607
C4	C3	H11	108.472	C4	C5	C6	115.325
C4	C5	H14	109.402	C4	C5	H15	107.958
C5	C4	H12	110.168	C5	C4	H13	108.191
C5	C6	C7	114.679	C5	C6	H16	109.812
C5	C6	H17	109.511	C6	C5	H14	108.708
C6	C5	H15	109.193	C6	C7	H18	111.441
C6	C7	H19	109.766	C7	C6	H16	106.680
C7	C6	H17	109.216	H8	C2	H9	107.045
H10	C3	H11	105.525	H12	C4	H13	106.499
H14	C5	H15	105.838	H16	C6	H17	106.613
H18	C7	H19	107.012

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.332
2	C	0.155
3	C	-0.094
4	C	-0.021
5	C	-0.044
6	C	-0.033
7	C	0.129
8	H	0.029
9	H	0.012
10	H	0.020
11	H	0.021
12	H	0.028
13	H	0.017
14	H	0.016
15	H	0.019
16	H	0.032
17	H	0.013
18	H	0.009
19	H	0.025

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

	x	y	z	Total
	0.284	0.767	0.892	1.210
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.387	-1.971	-0.461
y	-1.971	-45.189	-1.651
z	-0.461	-1.651	-44.957

Traceless
	x	y	z
x	1.686	-1.971	-0.461
y	-1.971	-1.017	-1.651
z	-0.461	-1.651	-0.669

Polar
3z²-r²	-1.338
x²-y²	1.802
xy	-1.971
xz	-0.461
yz	-1.651

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

	x	y	z
x	10.989	-0.370	-0.093
y	-0.370	10.281	-0.212
z	-0.093	-0.212	8.972

<r²> (average value of r²) Å²

<r²>	209.569
(<r²>)^1/2	14.476

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B1B95/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: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)