CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-310.066349
Energy at 298.15K
HF Energy	-309.042289
Nuclear repulsion energy	335.107680

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	2962	69.73
2	A	3121	2954	55.20
3	A	3116	2950	1.83
4	A	3111	2945	54.24
5	A	3103	2937	21.76
6	A	3098	2932	33.46
7	A	3072	2908	16.10
8	A	3067	2903	28.65
9	A	3065	2901	34.96
10	A	3052	2888	19.04
11	A	3048	2884	30.61
12	A	3031	2869	60.73
13	A	1573	1489	5.89
14	A	1562	1478	2.26
15	A	1554	1471	3.77
16	A	1550	1467	4.34
17	A	1545	1462	4.07
18	A	1533	1451	2.69
19	A	1463	1385	5.39
20	A	1448	1371	1.18
21	A	1447	1369	10.90
22	A	1439	1362	6.75
23	A	1429	1352	2.23
24	A	1401	1326	0.43
25	A	1359	1286	3.29
26	A	1349	1277	13.90
27	A	1324	1253	3.53
28	A	1306	1236	25.17
29	A	1280	1212	2.41
30	A	1244	1177	7.11
31	A	1227	1161	79.75
32	A	1176	1113	15.46
33	A	1156	1094	3.39
34	A	1082	1024	5.72
35	A	1064	1007	6.83
36	A	1056	999	11.77
37	A	1021	966	7.46
38	A	934	884	3.21
39	A	932	883	1.01
40	A	887	840	2.64
41	A	861	815	3.74
42	A	839	794	5.50
43	A	784	743	1.02
44	A	578	547	6.58
45	A	520	493	2.42
46	A	428	405	1.90
47	A	366	347	0.86
48	A	329	312	0.12
49	A	277	262	2.91
50	A	198	188	2.73
51	A	156	148	2.68

Unscaled Zero Point Vibrational Energy (zpe) 39342.7 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 37237.9 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 CCD/6-31G*

A	B	C
0.11138	0.10055	0.06081

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

Geometric Data calculated at CCD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.748	-1.205	-0.506
C2	-1.692	-0.256	-0.033
C3	-1.091	1.082	0.417
C4	0.144	1.512	-0.388
C5	1.445	0.877	0.125
C6	1.569	-0.634	-0.094
C7	0.359	-1.447	0.356
H8	-2.361	-0.095	-0.887
H9	-2.295	-0.691	0.783
H10	-1.882	1.842	0.339
H11	-0.820	1.042	1.482
H12	0.001	1.276	-1.452
H13	0.248	2.603	-0.318
H14	2.302	1.370	-0.356
H15	1.532	1.096	1.201
H16	1.712	-0.844	-1.163
H17	2.467	-1.004	0.425
H18	0.098	-1.239	1.406
H19	0.581	-2.519	0.281

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4200	2.4897	2.8614	3.0886	2.4217	1.4238	1.9946	2.0779	3.3585	3.0005	2.7582	3.9404	3.9940	3.6610	2.5715	3.3527	2.0911	2.0277
C2	1.4200		1.5341	2.5730	3.3392	3.2842	2.4038	1.0963	1.1033	2.1383	2.1766	2.6879	3.4669	4.3242	3.7074	3.6348	4.2504	2.4985	3.2232
C3	2.4897	1.5341		1.5352	2.5610	3.2069	2.9156	2.1674	2.1736	1.0994	1.0993	2.1729	2.1559	3.4914	2.7378	3.7498	4.1239	2.7892	3.9726
C4	2.8614	2.5730	1.5352		1.5359	2.5930	3.0580	3.0170	3.4879	2.1771	2.1554	1.0990	1.0987	2.1627	2.1504	2.9338	3.5190	3.2846	4.1089
C5	3.0886	3.3392	2.5610	1.5359		1.5320	2.5752	4.0561	4.1078	3.4705	2.6459	2.1748	2.1468	1.0992	1.1013	2.1656	2.1611	2.8170	3.5074
C6	2.4217	3.2842	3.2069	2.5930	1.5320		1.5256	4.0455	3.9626	4.2695	3.3172	2.8199	3.5039	2.1501	2.1611	1.0986	1.1005	2.1870	2.1607
C7	1.4238	2.4038	2.9156	3.0580	2.5752	1.5256		3.2818	2.7922	3.9793	2.9750	3.2876	4.1071	3.4950	2.9245	2.1218	2.1547	1.1018	1.0976
H8	1.9946	1.0963	2.1674	3.0170	4.0561	4.0455	3.2818		1.7740	2.3411	3.0454	2.7884	3.7959	4.9159	4.5750	4.1501	5.0844	3.5513	3.9866
H9	2.0779	1.1033	2.1736	3.4879	4.1078	3.9626	2.7922	1.7740		2.6037	2.3795	3.7588	4.3042	5.1641	4.2437	4.4567	4.7849	2.5323	3.4446
H10	3.3585	2.1383	1.0994	2.1771	3.4705	4.2695	3.9793	2.3411	2.6037		1.7530	2.6590	2.3555	4.2669	3.5994	4.7308	5.1974	3.8145	5.0084
H11	3.0005	2.1766	1.0993	2.1554	2.6459	3.3172	2.9750	3.0454	2.3795	1.7530		3.0552	2.6116	3.6376	2.3701	4.1185	4.0131	2.4600	4.0107
H12	2.7582	2.6879	2.1729	1.0990	2.1748	2.8199	3.2876	2.7884	3.7588	2.6590	3.0552		1.7628	2.5501	3.0679	2.7391	3.8468	3.8082	4.2114
H13	3.9404	3.4669	2.1559	1.0987	2.1468	3.5039	4.1071	3.7959	4.3042	2.3555	2.6116	1.7628		2.3955	2.4958	3.8388	4.2993	4.2144	5.1677
H14	3.9940	4.3242	3.4914	2.1627	1.0992	2.1501	3.4950	4.9159	5.1641	4.2669	3.6376	2.5501	2.3955		1.7578	2.4290	2.5045	3.8434	4.3000
H15	3.6610	3.7074	2.7378	2.1504	1.1013	2.1611	2.9245	4.5750	4.2437	3.5994	2.3701	3.0679	2.4958	1.7578		3.0626	2.4251	2.7481	3.8492
H16	2.5715	3.6348	3.7498	2.9338	2.1656	1.0986	2.1218	4.1501	4.4567	4.7308	4.1185	2.7391	3.8388	2.4290	3.0626		1.7657	3.0600	2.4837
H17	3.3527	4.2504	4.1239	3.5190	2.1611	1.1005	2.1547	5.0844	4.7849	5.1974	4.0131	3.8468	4.2993	2.5045	2.4251	1.7657		2.5749	2.4233
H18	2.0911	2.4985	2.7892	3.2846	2.8170	2.1870	1.1018	3.5513	2.5323	3.8145	2.4600	3.8082	4.2144	3.8434	2.7481	3.0600	2.5749		1.7717
H19	2.0277	3.2232	3.9726	4.1089	3.5074	2.1607	1.0976	3.9866	3.4446	5.0084	4.0107	4.2114	5.1677	4.3000	3.8492	2.4837	2.4233	1.7717

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.820	O1	C2	H8	104.127
O1	C2	H9	110.240	O1	C7	C6	110.339
O1	C7	H18	111.135	O1	C7	H19	106.345
C2	O1	C7	115.402	C2	C3	C4	113.923
C2	C3	H10	107.429	C2	C3	H11	110.398
C3	C2	H8	109.849	C3	C2	H9	109.927
C3	C4	C5	113.003	C3	C4	H12	110.052
C3	C4	H13	108.737	C4	C3	H10	110.360
C4	C3	H11	108.670	C4	C5	C6	115.388
C4	C5	H14	109.197	C4	C5	H15	108.127
C5	C4	H12	110.156	C5	C4	H13	107.998
C5	C6	C7	114.752	C5	C6	H16	109.720
C5	C6	H17	109.259	C6	C5	H14	108.478
C6	C5	H15	109.209	C6	C7	H18	111.672
C6	C7	H19	109.836	C7	C6	H16	106.778
C7	C6	H17	109.201	H8	C2	H9	107.509
H10	C3	H11	105.749	H12	C4	H13	106.665
H14	C5	H15	106.042	H16	C6	H17	106.820
H18	C7	H19	107.324

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: CCD/6-31G*

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: CCD/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)