CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-311.013265
Energy at 298.15K
HF Energy	-311.013265
Nuclear repulsion energy	331.897736

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	2999	56.01
2	A	3104	2987	56.77
3	A	3089	2972	76.40
4	A	3082	2965	25.87
5	A	3067	2951	42.30
6	A	3060	2944	52.51
7	A	3036	2921	26.08
8	A	3029	2914	47.28
9	A	3027	2912	63.54
10	A	3014	2900	29.65
11	A	3009	2895	26.20
12	A	3002	2888	66.77
13	A	1556	1497	8.98
14	A	1547	1489	3.04
15	A	1540	1481	4.68
16	A	1537	1479	1.23
17	A	1535	1477	2.31
18	A	1526	1468	3.59
19	A	1430	1376	2.52
20	A	1418	1364	6.95
21	A	1414	1361	0.55
22	A	1403	1350	0.50
23	A	1396	1343	2.41
24	A	1393	1340	4.74
25	A	1331	1280	2.98
26	A	1328	1278	0.88
27	A	1294	1245	0.90
28	A	1272	1224	10.50
29	A	1254	1206	0.82
30	A	1218	1172	2.85
31	A	1162	1118	19.33
32	A	1130	1088	5.85
33	A	1106	1064	51.39
34	A	1058	1018	4.04
35	A	1046	1006	19.29
36	A	1006	968	12.58
37	A	987	950	31.39
38	A	915	880	0.93
39	A	901	867	3.55
40	A	853	821	1.20
41	A	833	801	2.06
42	A	805	774	8.67
43	A	751	722	2.35
44	A	552	531	7.32
45	A	495	476	2.66
46	A	401	385	2.13
47	A	344	331	1.16
48	A	310	299	0.22
49	A	266	256	3.78
50	A	184	177	3.24
51	A	130	125	3.87

Unscaled Zero Point Vibrational Energy (zpe) 38631.5 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 37167.4 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

A	B	C
0.10918	0.09846	0.05954

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.702	-1.265	-0.503
C2	-1.711	-0.320	-0.030
C3	-1.153	1.043	0.420
C4	0.069	1.523	-0.395
C5	1.407	0.951	0.131
C6	1.615	-0.557	-0.107
C7	0.462	-1.446	0.370
H8	-2.363	-0.200	-0.899
H9	-2.297	-0.778	0.781
H10	-1.970	1.774	0.344
H11	-0.875	1.007	1.483
H12	-0.060	1.261	-1.454
H13	0.121	2.618	-0.339
H14	2.238	1.494	-0.338
H15	1.469	1.160	1.210
H16	1.744	-0.748	-1.180
H17	2.543	-0.877	0.391
H18	0.198	-1.247	1.419
H19	0.729	-2.502	0.277

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4612	2.5266	2.8946	3.1240	2.4546	1.4658	2.0130	2.1050	3.4007	3.0225	2.7745	3.9731	4.0356	3.6783	2.5899	3.3874	2.1223	2.0462
C2	1.4612		1.5404	2.5884	3.3709	3.3354	2.4796	1.0931	1.1006	2.1436	2.1796	2.6930	3.4769	4.3573	3.7206	3.6665	4.3104	2.5697	3.2880
C3	2.5266	1.5404		1.5457	2.5776	3.2405	2.9671	2.1797	2.1806	1.0990	1.0992	2.1800	2.1637	3.5044	2.7408	3.7633	4.1644	2.8402	4.0166
C4	2.8946	2.5884	1.5457		1.5467	2.6076	3.0905	3.0234	3.5039	2.1832	2.1644	1.0979	1.0982	2.1701	2.1604	2.9288	3.5344	3.3136	4.1340
C5	3.1240	3.3709	2.5776	1.5467		1.5413	2.5874	4.0743	4.1387	3.4817	2.6524	2.1815	2.1569	1.0986	1.1012	2.1725	2.1676	2.8200	3.5225
C6	2.4546	3.3354	3.2405	2.6076	1.5413		1.5317	4.0722	4.0174	4.3000	3.3425	2.8157	3.5171	2.1567	2.1697	1.0976	1.1000	2.1938	2.1715
C7	1.4658	2.4796	2.9671	3.0905	2.5874	1.5317		3.3382	2.8679	4.0351	3.0066	3.3054	4.1393	3.5072	2.9176	2.1291	2.1571	1.1000	1.0940
H8	2.0130	1.0931	2.1797	3.0234	4.0743	4.0722	3.3382		1.7783	2.3664	3.0573	2.7834	3.7990	4.9359	4.5811	4.1534	5.1175	3.6097	4.0308
H9	2.1050	1.1006	2.1806	3.5039	4.1387	4.0174	2.8679	1.7783		2.6106	2.3876	3.7624	4.3172	5.1947	4.2569	4.4918	4.8559	2.6171	3.5190
H10	3.4007	2.1436	1.0990	2.1832	3.4817	4.3000	4.0351	2.3664	2.6106		1.7567	2.6719	2.3558	4.2721	3.5986	4.7410	5.2335	3.8709	5.0577
H11	3.0225	2.1796	1.0992	2.1644	2.6524	3.3425	3.0066	3.0573	2.3876	1.7567		3.0579	2.6282	3.6394	2.3642	4.1266	4.0517	2.4967	4.0424
H12	2.7745	2.6930	2.1800	1.0979	2.1815	2.8157	3.3054	2.7834	3.7624	2.6719	3.0579		1.7657	2.5658	3.0732	2.7145	3.8402	3.8224	4.2171
H13	3.9731	3.4769	2.1637	1.0982	2.1569	3.5171	4.1393	3.7990	4.3172	2.3558	2.6282	1.7657		2.3970	2.5180	3.8306	4.3138	4.2469	5.1933
H14	4.0356	4.3573	3.5044	2.1701	1.0986	2.1567	3.5072	4.9359	5.1947	4.2721	3.6394	2.5658	2.3970		1.7611	2.4457	2.4989	3.8427	4.3162
H15	3.6783	3.7206	2.7408	2.1604	1.1012	2.1697	2.9176	4.5811	4.2569	3.5986	2.3642	3.0732	2.5180	1.7611		3.0712	2.4442	2.7303	3.8516
H16	2.5899	3.6665	3.7633	2.9288	2.1725	1.0976	2.1291	4.1534	4.4918	4.7410	4.1266	2.7145	3.8306	2.4457	3.0712		1.7669	3.0652	2.4962
H17	3.3874	4.3104	4.1644	3.5344	2.1676	1.1000	2.1571	5.1175	4.8559	5.2335	4.0517	3.8402	4.3138	2.4989	2.4442	1.7669		2.5868	2.4381
H18	2.1223	2.5697	2.8402	3.3136	2.8200	2.1938	1.1000	3.6097	2.6171	3.8709	2.4967	3.8224	4.2469	3.8427	2.7303	3.0652	2.5868		1.7784
H19	2.0462	3.2880	4.0166	4.1340	3.5225	2.1715	1.0940	4.0308	3.5190	5.0577	4.0424	4.2171	5.1933	4.3162	3.8516	2.4962	2.4381	1.7784

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.622	O1	C2	H8	103.067
O1	C2	H9	109.703	O1	C7	C6	109.927
O1	C7	H18	110.809	O1	C7	H19	105.209
C2	O1	C7	115.805	C2	C3	C4	114.013
C2	C3	H10	107.436	C2	C3	H11	110.200
C3	C2	H8	110.575	C3	C2	H9	110.202
C3	C4	C5	112.928	C3	C4	H12	109.950
C3	C4	H13	108.663	C4	C3	H10	110.135
C4	C3	H11	108.663	C4	C5	C6	115.221
C4	C5	H14	109.072	C4	C5	H15	108.173
C5	C4	H12	109.999	C5	C4	H13	108.070
C5	C6	C7	114.696	C5	C6	H16	109.685
C5	C6	H17	109.156	C6	C5	H14	108.398
C6	C5	H15	109.251	C6	C7	H18	111.894
C6	C7	H19	110.479	C7	C6	H16	106.988
C7	C6	H17	109.001	H8	C2	H9	108.317
H10	C3	H11	106.100	H12	C4	H13	107.030
H14	C5	H15	106.369	H16	C6	H17	107.033
H18	C7	H19	108.303

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.524
2	C	-0.046
3	C	-0.324
4	C	-0.279
5	C	-0.286
6	C	-0.279
7	C	-0.067
8	H	0.168
9	H	0.141
10	H	0.153
11	H	0.148
12	H	0.162
13	H	0.144
14	H	0.147
15	H	0.138
16	H	0.165
17	H	0.138
18	H	0.136
19	H	0.166

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

	x	y	z	Total
	0.300	1.074	1.261	1.683
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	10.591	-0.458	0.002
y	-0.458	9.738	-0.159
z	0.002	-0.159	8.564

<r²> (average value of r²) Å²

<r²>	214.740
(<r²>)^1/2	14.654

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: TPSSh/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: TPSSh/6-31G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)