CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-311.123777
Energy at 298.15K
HF Energy	-311.123777
Nuclear repulsion energy	334.632723

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	2968	107.51
2	A	3071	2964	46.91
3	A	3066	2959	14.33
4	A	3054	2947	28.47
5	A	3053	2946	82.37
6	A	3049	2942	32.11
7	A	3025	2919	15.92
8	A	3020	2914	30.92
9	A	3017	2911	32.18
10	A	3004	2899	22.89
11	A	2987	2882	43.70
12	A	2963	2860	79.43
13	A	1519	1466	3.55
14	A	1508	1456	2.01
15	A	1500	1447	2.25
16	A	1494	1442	3.63
17	A	1490	1438	2.41
18	A	1479	1427	1.11
19	A	1418	1368	7.34
20	A	1399	1350	14.59
21	A	1391	1342	1.09
22	A	1384	1335	1.62
23	A	1379	1331	1.39
24	A	1358	1310	0.72
25	A	1324	1278	2.79
26	A	1309	1263	7.76
27	A	1281	1236	2.69
28	A	1262	1218	17.76
29	A	1237	1194	1.91
30	A	1194	1152	4.37
31	A	1161	1121	72.49
32	A	1126	1087	49.38
33	A	1106	1068	4.24
34	A	1040	1003	3.31
35	A	1022	986	6.17
36	A	1006	971	12.80
37	A	983	949	11.48
38	A	898	866	1.17
39	A	895	863	2.18
40	A	851	821	1.92
41	A	823	795	3.97
42	A	806	778	4.94
43	A	754	727	0.88
44	A	554	535	4.85
45	A	484	467	1.88
46	A	400	386	1.28
47	A	344	332	0.59
48	A	308	297	0.12
49	A	261	252	1.96
50	A	183	177	1.85
51	A	136	131	2.06

Unscaled Zero Point Vibrational Energy (zpe) 38224.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 36886.8 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 TPSSh/6-31G(2df,p)

A	B	C
0.11089	0.10026	0.06053

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.776	-1.198	-0.501
C2	-1.699	-0.226	-0.034
C3	-1.070	1.106	0.415
C4	0.176	1.516	-0.389
C5	1.465	0.852	0.129
C6	1.559	-0.664	-0.098
C7	0.330	-1.457	0.356
H8	-2.362	-0.055	-0.888
H9	-2.311	-0.640	0.785
H10	-1.847	1.876	0.336
H11	-0.801	1.058	1.478
H12	0.032	1.285	-1.452
H13	0.300	2.603	-0.316
H14	2.333	1.330	-0.342
H15	1.547	1.061	1.205
H16	1.693	-0.871	-1.167
H17	2.447	-1.054	0.416
H18	0.077	-1.245	1.406
H19	0.534	-2.531	0.278

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4191	2.4961	2.8784	3.1017	2.4292	1.4234	1.9928	2.0782	3.3606	3.0016	2.7785	3.9546	4.0099	3.6627	2.5781	3.3548	2.0897	2.0259
C2	1.4191		1.5391	2.5840	3.3460	3.2874	2.4047	1.0951	1.1028	2.1390	2.1774	2.6997	3.4752	4.3320	3.7051	3.6335	4.2518	2.5023	3.2247
C3	2.4961	1.5391		1.5393	2.5637	3.2100	2.9203	2.1710	2.1734	1.0971	1.0979	2.1755	2.1575	3.4932	2.7344	3.7472	4.1275	2.7962	3.9771
C4	2.8784	2.5840	1.5393		1.5395	2.5976	3.0686	3.0268	3.4950	2.1797	2.1573	1.0972	1.0965	2.1649	2.1514	2.9328	3.5230	3.2945	4.1176
C5	3.1017	3.3460	2.5637	1.5395		1.5352	2.5821	4.0625	4.1125	3.4731	2.6456	2.1774	2.1501	1.0970	1.0996	2.1676	2.1632	2.8200	3.5116
C6	2.4292	3.2874	3.2100	2.5976	1.5352		1.5311	4.0461	3.9691	4.2707	3.3197	2.8217	3.5078	2.1521	2.1621	1.0971	1.0983	2.1900	2.1629
C7	1.4234	2.4047	2.9203	3.0686	2.5821	1.5311		3.2806	2.7974	3.9807	2.9775	3.2974	4.1151	3.5014	2.9229	2.1258	2.1560	1.1009	1.0965
H8	1.9928	1.0951	2.1710	3.0268	4.0625	4.0461	3.2806		1.7727	2.3429	3.0455	2.8009	3.8050	4.9253	4.5730	4.1459	5.0826	3.5532	3.9856
H9	2.0782	1.1028	2.1734	3.4950	4.1125	3.9691	2.7974	1.7727		2.5973	2.3761	3.7679	4.3067	5.1684	4.2377	4.4599	4.7904	2.5398	3.4536
H10	3.3606	2.1390	1.0971	2.1797	3.4731	4.2707	3.9807	2.3429	2.5973		1.7515	2.6605	2.3591	4.2698	3.5975	4.7260	5.1995	3.8186	5.0096
H11	3.0016	2.1774	1.0979	2.1573	2.6456	3.3197	2.9775	3.0455	2.3761	1.7515		3.0551	2.6115	3.6345	2.3643	4.1158	4.0180	2.4655	4.0134
H12	2.7785	2.6997	2.1755	1.0972	2.1774	2.8217	3.2974	2.8009	3.7679	2.6605	3.0551		1.7607	2.5551	3.0673	2.7361	3.8464	3.8168	4.2201
H13	3.9546	3.4752	2.1575	1.0965	2.1501	3.5078	4.1151	3.8050	4.3067	2.3591	2.6115	1.7607		2.3990	2.4996	3.8383	4.3038	4.2214	5.1739
H14	4.0099	4.3320	3.4932	2.1649	1.0970	2.1521	3.5014	4.9253	5.1684	4.2698	3.6345	2.5551	2.3990		1.7558	2.4355	2.5038	3.8434	4.3039
H15	3.6627	3.7051	2.7344	2.1514	1.0996	2.1621	2.9229	4.5730	4.2377	3.5975	2.3643	3.0673	2.4996	1.7558		3.0631	2.4307	2.7424	3.8459
H16	2.5781	3.6335	3.7472	2.9328	2.1676	1.0971	2.1258	4.1459	4.4599	4.7260	4.1158	2.7361	3.8383	2.4355	3.0631		1.7633	3.0614	2.4876
H17	3.3548	4.2518	4.1275	3.5230	2.1632	1.0983	2.1560	5.0826	4.7904	5.1995	4.0180	3.8464	4.3038	2.5038	2.4307	1.7633		2.5763	2.4208
H18	2.0897	2.5023	2.7962	3.2945	2.8200	2.1900	1.1009	3.5532	2.5398	3.8186	2.4655	3.8168	4.2214	3.8434	2.7424	3.0614	2.5763		1.7709
H19	2.0259	3.2247	3.9771	4.1176	3.5116	2.1629	1.0965	3.9856	3.4536	5.0096	4.0134	4.2201	5.1739	4.3039	3.8459	2.4876	2.4208	1.7709

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.026	O1	C2	H8	104.123
O1	C2	H9	110.360	O1	C7	C6	110.557
O1	C7	H18	111.110	O1	C7	H19	106.298
C2	O1	C7	115.557	C2	C3	C4	114.151
C2	C3	H10	107.272	C2	C3	H11	110.199
C3	C2	H8	109.859	C3	C2	H9	109.601
C3	C4	C5	112.747	C3	C4	H12	110.070
C3	C4	H13	108.714	C4	C3	H10	110.415
C4	C3	H11	108.620	C4	C5	C6	115.304
C4	C5	H14	109.243	C4	C5	H15	108.054
C5	C4	H12	110.206	C5	C4	H13	108.132
C5	C6	C7	114.728	C5	C6	H16	109.746
C5	C6	H17	109.336	C6	C5	H14	108.550
C6	C5	H15	109.170	C6	C7	H18	111.583
C6	C7	H19	109.702	C7	C6	H16	106.801
C7	C6	H17	109.056	H8	C2	H9	107.514
H10	C3	H11	105.865	H12	C4	H13	106.761
H14	C5	H15	106.135	H16	C6	H17	106.868
H18	C7	H19	107.394

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.278
2	C	-0.089
3	C	-0.270
4	C	-0.229
5	C	-0.233
6	C	-0.228
7	C	-0.104
8	H	0.130
9	H	0.108
10	H	0.121
11	H	0.120
12	H	0.128
13	H	0.117
14	H	0.117
15	H	0.114
16	H	0.130
17	H	0.112
18	H	0.109
19	H	0.126

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

	x	y	z	Total
	0.292	0.762	0.880	1.200
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.948	-0.357	-0.055
y	-0.357	10.305	-0.190
z	-0.055	-0.190	8.826

<r²> (average value of r²) Å²

<r²>	211.702
(<r²>)^1/2	14.550

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)