CCCBDB calculation results Page

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

Energy calculated at PBEPBE/TZVP

	hartrees
Energy at 0K	-310.766157
Energy at 298.15K
HF Energy	-310.766157
Nuclear repulsion energy	333.400212

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 PBEPBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3011	2978	72.88
2	A	3005	2971	50.48
3	A	3000	2966	19.12
4	A	2993	2959	68.14
5	A	2990	2956	16.17
6	A	2986	2952	31.74
7	A	2960	2927	18.03
8	A	2958	2925	26.18
9	A	2952	2919	25.14
10	A	2938	2905	21.92
11	A	2918	2885	44.44
12	A	2892	2859	85.87
13	A	1458	1441	7.19
14	A	1447	1431	5.54
15	A	1438	1422	7.93
16	A	1435	1419	5.05
17	A	1431	1415	5.18
18	A	1418	1402	4.15
19	A	1367	1351	3.41
20	A	1352	1337	5.94
21	A	1345	1330	0.98
22	A	1340	1325	3.09
23	A	1332	1317	0.33
24	A	1316	1302	0.17
25	A	1287	1273	2.66
26	A	1272	1258	6.66
27	A	1244	1230	2.25
28	A	1227	1213	12.38
29	A	1199	1186	1.40
30	A	1165	1152	3.92
31	A	1118	1106	54.81
32	A	1092	1080	21.44
33	A	1086	1074	44.26
34	A	1021	1010	7.18
35	A	1000	989	7.38
36	A	979	968	15.14
37	A	955	944	14.90
38	A	878	868	0.51
39	A	876	866	3.18
40	A	832	823	1.96
41	A	801	792	4.91
42	A	790	781	7.51
43	A	736	728	1.39
44	A	548	542	5.27
45	A	481	475	2.00
46	A	400	396	1.50
47	A	343	339	0.47
48	A	307	304	0.15
49	A	265	262	2.13
50	A	185	183	2.28
51	A	125	124	2.24

Unscaled Zero Point Vibrational Energy (zpe) 37245.0 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 36827.9 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 PBEPBE/TZVP

A	B	C
0.10986	0.09972	0.05991

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.829	-1.203	-0.486
C2	-1.708	-0.172	-0.035
C3	-1.036	1.139	0.407
C4	0.226	1.521	-0.384
C5	1.491	0.814	0.129
C6	1.538	-0.701	-0.106
C7	0.299	-1.472	0.353
H8	-2.363	0.016	-0.899
H9	-2.349	-0.549	0.789
H10	-1.795	1.934	0.321
H11	-0.774	1.091	1.478
H12	0.080	1.308	-1.457
H13	0.380	2.609	-0.300
H14	2.379	1.270	-0.339
H15	1.581	1.017	1.212
H16	1.666	-0.908	-1.182
H17	2.423	-1.122	0.402
H18	0.064	-1.266	1.415
H19	0.488	-2.554	0.266

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4281	2.5147	2.9225	3.1349	2.4493	1.4315	2.0021	2.0885	3.3800	3.0203	2.8406	4.0031	4.0532	3.6905	2.6072	3.3725	2.1018	2.0318
C2	1.4281		1.5380	2.5937	3.3514	3.2894	2.4226	1.1008	1.1094	2.1373	2.1806	2.7217	3.4875	4.3446	3.7129	3.6393	4.2615	2.5376	3.2544
C3	2.5147	1.5380		1.5369	2.5623	3.2044	2.9330	2.1748	2.1726	1.1030	1.1032	2.1784	2.1595	3.4974	2.7403	3.7434	4.1320	2.8300	3.9979
C4	2.9225	2.5937	1.5369		1.5377	2.5950	3.0837	3.0384	3.5055	2.1802	2.1563	1.1032	1.1020	2.1684	2.1539	2.9345	3.5259	3.3213	4.1352
C5	3.1349	3.3514	2.5623	1.5377		1.5332	2.5881	4.0679	4.1274	3.4773	2.6504	2.1794	2.1539	1.1027	1.1055	2.1712	2.1657	2.8312	3.5170
C6	2.4493	3.2894	3.2044	2.5950	1.5332		1.5302	4.0446	3.9909	4.2700	3.3259	2.8253	3.5112	2.1552	2.1652	1.1032	1.1044	2.1921	2.1625
C7	1.4315	2.4226	2.9330	3.0837	2.5881	1.5302		3.2966	2.8374	3.9987	2.9980	3.3242	4.1338	3.5110	2.9290	2.1316	2.1537	1.1074	1.1019
H8	2.0021	1.1008	2.1748	3.0384	4.0679	4.0446	3.2966		1.7802	2.3433	3.0547	2.8191	3.8221	4.9370	4.5843	4.1436	5.0888	3.5903	4.0116
H9	2.0885	1.1094	2.1726	3.5055	4.1274	3.9909	2.8374	1.7802		2.5866	2.3760	3.7931	4.3133	5.1896	4.2513	4.4868	4.8215	2.5935	3.5131
H10	3.3800	2.1373	1.1030	2.1802	3.4773	4.2700	3.9987	2.3433	2.5866		1.7579	2.6592	2.3611	4.2782	3.6104	4.7243	5.2096	3.8590	5.0361
H11	3.0203	2.1806	1.1032	2.1563	2.6504	3.3259	2.9980	3.0547	2.3760	1.7579		3.0636	2.6063	3.6431	2.3709	4.1259	4.0342	2.5025	4.0439
H12	2.8406	2.7217	2.1784	1.1032	2.1794	2.8253	3.3242	2.8191	3.7931	2.6592	3.0636		1.7671	2.5567	3.0758	2.7388	3.8534	3.8563	4.2483
H13	4.0031	3.4875	2.1595	1.1020	2.1539	3.5112	4.1338	3.8221	4.3133	2.3611	2.6063	1.7671		2.4060	2.5022	3.8471	4.3108	4.2489	5.1951
H14	4.0532	4.3446	3.4974	2.1684	1.1027	2.1552	3.5110	4.9370	5.1896	4.2782	3.6431	2.5567	2.4060		1.7626	2.4417	2.5044	3.8558	4.3089
H15	3.6905	3.7129	2.7403	2.1539	1.1055	2.1652	2.9290	4.5843	4.2513	3.6104	2.3709	3.0758	2.5022	1.7626		3.0729	2.4368	2.7483	3.8527
H16	2.6072	3.6393	3.7434	2.9345	2.1712	1.1032	2.1316	4.1436	4.4868	4.7243	4.1259	2.7388	3.8471	2.4417	3.0729		1.7686	3.0724	2.4886
H17	3.3725	4.2615	4.1320	3.5259	2.1657	1.1044	2.1537	5.0888	4.8215	5.2096	4.0342	3.8534	4.3108	2.5044	2.4368	1.7686		2.5715	2.4115
H18	2.1018	2.5376	2.8300	3.3213	2.8312	2.1921	1.1074	3.5903	2.5935	3.8590	2.5025	3.8563	4.2489	3.8558	2.7483	3.0724	2.5715		1.7782
H19	2.0318	3.2544	3.9979	4.1352	3.5170	2.1625	1.1019	4.0116	3.5131	5.0361	4.0439	4.2483	5.1951	4.3089	3.8527	2.4886	2.4115	1.7782

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.902	O1	C2	H8	103.934
O1	C2	H9	110.153	O1	C7	C6	111.542
O1	C7	H18	111.114	O1	C7	H19	105.910
C2	O1	C7	115.819	C2	C3	C4	115.020
C2	C3	H10	106.893	C2	C3	H11	110.209
C3	C2	H8	109.901	C3	C2	H9	109.234
C3	C4	C5	112.896	C3	C4	H12	110.116
C3	C4	H13	108.718	C4	C3	H10	110.267
C4	C3	H11	108.403	C4	C5	C6	115.351
C4	C5	H14	109.314	C4	C5	H15	108.038
C5	C4	H12	110.138	C5	C4	H13	108.230
C5	C6	C7	115.313	C5	C6	H16	109.806
C5	C6	H17	109.308	C6	C5	H14	108.598
C6	C5	H15	109.210	C6	C7	H18	111.417
C6	C7	H19	109.411	C7	C6	H16	106.965
C7	C6	H17	108.590	H8	C2	H9	107.305
H10	C3	H11	105.647	H12	C4	H13	106.511
H14	C5	H15	105.920	H16	C6	H17	106.480
H18	C7	H19	107.189

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.221
2	C	-0.115
3	C	-0.279
4	C	-0.225
5	C	-0.243
6	C	-0.193
7	C	-0.157
8	H	0.122
9	H	0.107
10	H	0.135
11	H	0.123
12	H	0.121
13	H	0.125
14	H	0.128
15	H	0.113
16	H	0.112
17	H	0.112
18	H	0.100
19	H	0.135

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

	x	y	z	Total
	0.415	0.922	0.966	1.398
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.420	-2.324	-0.605
y	-2.324	-46.192	-1.799
z	-0.605	-1.799	-45.924

Traceless
	x	y	z
x	1.638	-2.324	-0.605
y	-2.324	-1.020	-1.799
z	-0.605	-1.799	-0.618

Polar
3z²-r²	-1.236
x²-y²	1.772
xy	-2.324
xz	-0.605
yz	-1.799

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

	x	y	z
x	12.306	-0.404	-0.115
y	-0.404	11.574	-0.183
z	-0.115	-0.183	10.030

<r²> (average value of r²) Å²

<r²>	214.136
(<r²>)^1/2	14.633

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBEPBE/TZVP

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: PBEPBE/TZVP

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)