CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-310.181261
Energy at 298.15K
HF Energy	-309.063217
Nuclear repulsion energy	333.890591

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 QCISD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	2987	77.28
2	A	3105	2979	59.89
3	A	3101	2975	5.56
4	A	3095	2969	67.41
5	A	3089	2964	24.17
6	A	3085	2960	35.62
7	A	3056	2932	16.70
8	A	3050	2926	32.58
9	A	3049	2925	37.34
10	A	3034	2911	21.48
11	A	3027	2904	38.42
12	A	3005	2883	71.11
13	A	1513	1452	4.09
14	A	1501	1440	1.35
15	A	1492	1432	4.08
16	A	1487	1426	4.45
17	A	1481	1421	4.13
18	A	1469	1410	1.86
19	A	1431	1373	7.10
20	A	1415	1358	10.51
21	A	1414	1357	6.57
22	A	1403	1346	6.26
23	A	1392	1336	1.40
24	A	1364	1309	0.37
25	A	1332	1278	3.48
26	A	1319	1265	18.34
27	A	1294	1242	2.35
28	A	1276	1225	28.37
29	A	1250	1199	2.69
30	A	1214	1165	12.39
31	A	1200	1152	78.75
32	A	1147	1101	8.77
33	A	1139	1093	6.31
34	A	1065	1022	7.79
35	A	1043	1000	12.62
36	A	1037	995	4.41
37	A	998	958	7.91
38	A	917	880	3.85
39	A	911	874	0.21
40	A	874	839	2.40
41	A	843	809	3.84
42	A	822	788	4.68
43	A	771	740	0.89
44	A	570	547	5.49
45	A	505	485	2.11
46	A	420	403	1.59
47	A	361	346	0.56
48	A	324	311	0.06
49	A	270	259	2.49
50	A	195	187	2.45
51	A	151	145	1.94

Unscaled Zero Point Vibrational Energy (zpe) 38709.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 37137.9 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 QCISD/cc-pVDZ

A	B	C
0.11057	0.09993	0.06044

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.763	-1.197	-0.512
C2	-1.696	-0.245	-0.027
C3	-1.083	1.099	0.414
C4	0.163	1.516	-0.392
C5	1.460	0.864	0.129
C6	1.567	-0.655	-0.092
C7	0.338	-1.455	0.353
H8	-2.384	-0.079	-0.875
H9	-2.294	-0.673	0.808
H10	-1.875	1.867	0.322
H11	-0.814	1.069	1.488
H12	0.020	1.281	-1.465
H13	0.281	2.614	-0.319
H14	2.331	1.351	-0.350
H15	1.542	1.082	1.214
H16	1.712	-0.866	-1.169
H17	2.461	-1.040	0.438
H18	0.076	-1.242	1.411
H19	0.554	-2.537	0.279

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4186	2.4969	2.8699	3.0981	2.4286	1.4234	2.0022	2.0885	3.3654	3.0232	2.7678	3.9566	4.0114	3.6721	2.5820	3.3646	2.0989	2.0381
C2	1.4186		1.5418	2.5871	3.3483	3.2886	2.3962	1.1047	1.1125	2.1488	2.1907	2.7092	3.4884	4.3437	3.7124	3.6475	4.2575	2.4900	3.2256
C3	2.4969	1.5418		1.5415	2.5698	3.2178	2.9234	2.1775	2.1824	1.1071	1.1079	2.1856	2.1660	3.5078	2.7445	3.7660	4.1400	2.7967	3.9899
C4	2.8699	2.5871	1.5415		1.5420	2.6025	3.0680	3.0444	3.5030	2.1882	2.1654	1.1078	1.1066	2.1747	2.1605	2.9462	3.5357	3.2967	4.1268
C5	3.0981	3.3483	2.5698	1.5420		1.5378	2.5854	4.0829	4.1125	3.4883	2.6573	2.1878	2.1578	1.1071	1.1100	2.1771	2.1727	2.8274	3.5221
C6	2.4286	3.2886	3.2178	2.6025	1.5378		1.5324	4.0683	3.9640	4.2871	3.3370	2.8327	3.5202	2.1615	2.1724	1.1074	1.1083	2.1970	2.1692
C7	1.4234	2.3962	2.9234	3.0680	2.5854	1.5324		3.2872	2.7826	3.9919	2.9975	3.2998	4.1246	3.5126	2.9367	2.1335	2.1653	1.1108	1.1058
H8	2.0022	1.1047	2.1775	3.0444	4.0829	4.0683	3.2872		1.7869	2.3412	3.0604	2.8241	3.8295	4.9551	4.5959	4.1813	5.1106	3.5537	4.0000
H9	2.0885	1.1125	2.1824	3.5030	4.1125	3.9640	2.7826	1.7869		2.6203	2.3847	3.7862	4.3249	5.1795	4.2375	4.4714	4.7834	2.5105	3.4440
H10	3.3654	2.1488	1.1071	2.1882	3.4883	4.2871	3.9919	2.3412	2.6203		1.7672	2.6695	2.3698	4.2911	3.6182	4.7504	5.2221	3.8293	5.0298
H11	3.0232	2.1907	1.1079	2.1654	2.6573	3.3370	2.9975	3.0604	2.3847	1.7672		3.0754	2.6174	3.6539	2.3720	4.1458	4.0347	2.4779	4.0416
H12	2.7678	2.7092	2.1856	1.1078	2.1878	2.8327	3.2998	2.8241	3.7862	2.6695	3.0754		1.7774	2.5672	3.0873	2.7500	3.8683	3.8262	4.2308
H13	3.9566	3.4884	2.1660	1.1066	2.1578	3.5202	4.1246	3.8295	4.3249	2.3698	2.6174	1.7774		2.4091	2.5080	3.8584	4.3220	4.2318	5.1929
H14	4.0114	4.3437	3.5078	2.1747	1.1071	2.1615	3.5126	4.9551	5.1795	4.2911	3.6539	2.5672	2.4091		1.7724	2.4430	2.5200	3.8614	4.3204
H15	3.6721	3.7124	2.7445	2.1605	1.1100	2.1724	2.9367	4.5959	4.2375	3.6182	2.3720	3.0873	2.5080	1.7724		3.0824	2.4388	2.7545	3.8654
H16	2.5820	3.6475	3.7660	2.9462	2.1771	1.1074	2.1335	4.1813	4.4714	4.7504	4.1458	2.7500	3.8584	2.4430	3.0824		1.7808	3.0784	2.4958
H17	3.3646	4.2575	4.1400	3.5357	2.1727	1.1083	2.1653	5.1106	4.7834	5.2221	4.0347	3.8683	4.3220	2.5200	2.4388	1.7808		2.5844	2.4298
H18	2.0989	2.4900	2.7967	3.2967	2.8274	2.1970	1.1108	3.5537	2.5105	3.8293	2.4779	3.8262	4.2318	3.8614	2.7545	3.0784	2.5844		1.7850
H19	2.0381	3.2256	3.9899	4.1268	3.5221	2.1692	1.1058	4.0000	3.4440	5.0298	4.0416	4.2308	5.1929	4.3204	3.8654	2.4958	2.4298	1.7850

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.946	O1	C2	H8	104.335
O1	C2	H9	110.623	O1	C7	C6	110.443
O1	C7	H18	111.239	O1	C7	H19	106.710
C2	O1	C7	114.952	C2	C3	C4	114.079
C2	C3	H10	107.286	C2	C3	H11	110.460
C3	C2	H8	109.620	C3	C2	H9	109.555
C3	C4	C5	112.897	C3	C4	H12	110.095
C3	C4	H13	108.642	C4	C3	H10	110.339
C4	C3	H11	108.518	C4	C5	C6	115.342
C4	C5	H14	109.251	C4	C5	H15	108.002
C5	C4	H12	110.235	C5	C4	H13	107.984
C5	C6	C7	114.718	C5	C6	H16	109.707
C5	C6	H17	109.312	C6	C5	H14	108.517
C6	C5	H15	109.195	C6	C7	H18	111.441
C6	C7	H19	109.558	C7	C6	H16	106.730
C7	C6	H17	109.105	H8	C2	H9	107.400
H10	C3	H11	105.847	H12	C4	H13	106.766
H14	C5	H15	106.148	H16	C6	H17	106.972
H18	C7	H19	107.276

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

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

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)