CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-311.108428
Energy at 298.15K
HF Energy	-311.108428
Nuclear repulsion energy	336.224235

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 mPW1PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	2962	72.16
2	A	3097	2955	58.73
3	A	3093	2951	6.44
4	A	3088	2946	70.06
5	A	3082	2940	16.70
6	A	3078	2936	36.64
7	A	3050	2910	15.74
8	A	3048	2908	30.45
9	A	3044	2904	24.49
10	A	3030	2890	22.49
11	A	3015	2876	40.72
12	A	2995	2857	77.21
13	A	1516	1447	6.17
14	A	1506	1437	5.83
15	A	1496	1427	8.24
16	A	1491	1422	6.49
17	A	1487	1418	5.51
18	A	1473	1405	3.83
19	A	1427	1361	4.05
20	A	1410	1345	7.27
21	A	1404	1340	1.33
22	A	1398	1334	3.36
23	A	1389	1326	0.25
24	A	1369	1306	0.06
25	A	1338	1277	4.24
26	A	1324	1263	12.04
27	A	1297	1237	4.69
28	A	1279	1220	17.77
29	A	1249	1191	1.84
30	A	1213	1158	6.70
31	A	1186	1132	101.96
32	A	1144	1092	19.13
33	A	1129	1077	3.86
34	A	1060	1011	5.47
35	A	1039	991	7.73
36	A	1028	981	15.30
37	A	996	950	9.24
38	A	915	873	2.21
39	A	910	868	1.78
40	A	867	827	2.64
41	A	836	798	4.82
42	A	821	783	6.74
43	A	766	731	1.09
44	A	567	541	5.65
45	A	500	477	2.16
46	A	413	394	1.67
47	A	353	336	0.56
48	A	319	304	0.14
49	A	274	261	2.45
50	A	190	181	2.14
51	A	138	131	2.83

Unscaled Zero Point Vibrational Energy (zpe) 38620.4 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 36843.8 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 mPW1PW91/TZVP

A	B	C
0.11191	0.10124	0.06094

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.819	-1.186	-0.481
C2	-1.696	-0.172	-0.042
C3	-1.028	1.126	0.409
C4	0.223	1.509	-0.379
C5	1.483	0.807	0.126
C6	1.527	-0.699	-0.106
C7	0.291	-1.458	0.351
H8	-2.339	0.023	-0.902
H9	-2.338	-0.550	0.766
H10	-1.781	1.915	0.332
H11	-0.767	1.069	1.470
H12	0.075	1.301	-1.443
H13	0.376	2.588	-0.292
H14	2.361	1.258	-0.345
H15	1.579	1.009	1.199
H16	1.653	-0.907	-1.172
H17	2.403	-1.117	0.401
H18	0.058	-1.245	1.403
H19	0.476	-2.532	0.275

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4108	2.4865	2.8917	3.1044	2.4246	1.4134	1.9874	2.0660	3.3480	2.9825	2.8127	3.9635	4.0126	3.6593	2.5821	3.3407	2.0786	2.0142
C2	1.4108		1.5278	2.5734	3.3301	3.2658	2.3988	1.0916	1.0994	2.1227	2.1657	2.6963	3.4604	4.3120	3.6957	3.6104	4.2293	2.5126	3.2223
C3	2.4865	1.5278		1.5279	2.5472	3.1818	2.9017	2.1574	2.1572	1.0938	1.0942	2.1634	2.1453	3.4748	2.7266	3.7185	4.0993	2.7905	3.9573
C4	2.8917	2.5734	1.5279		1.5282	2.5790	3.0565	3.0077	3.4805	2.1653	2.1433	1.0942	1.0931	2.1530	2.1397	2.9180	3.5012	3.2843	4.1016
C5	3.1044	3.3301	2.5472	1.5282		1.5242	2.5690	4.0343	4.1053	3.4535	2.6337	2.1647	2.1382	1.0937	1.0963	2.1567	2.1503	2.8052	3.4905
C6	2.4246	3.2658	3.1818	2.5790	1.5242		1.5204	4.0121	3.9648	4.2392	3.2967	2.8097	3.4876	2.1406	2.1501	1.0940	1.0950	2.1748	2.1468
C7	1.4134	2.3988	2.9017	3.0565	2.5690	1.5204		3.2678	2.8122	3.9590	2.9587	3.2980	4.0976	3.4848	2.9092	2.1168	2.1397	1.0978	1.0926
H8	1.9874	1.0916	2.1574	3.0077	4.0343	4.0121	3.2678		1.7638	2.3276	3.0323	2.7847	3.7848	4.8911	4.5536	4.1080	5.0477	3.5586	3.9790
H9	2.0660	1.0994	2.1572	3.4805	4.1053	3.9648	2.8122	1.7638		2.5649	2.3640	3.7593	4.2822	5.1563	4.2385	4.4518	4.7888	2.5749	3.4765
H10	3.3480	2.1227	1.0938	2.1653	3.4535	4.2392	3.9590	2.3276	2.5649		1.7439	2.6414	2.3446	4.2486	3.5865	4.6935	5.1680	3.8099	4.9877
H11	2.9825	2.1657	1.0942	2.1433	2.6337	3.2967	2.9587	3.0323	2.3640	1.7439		3.0414	2.5921	3.6213	2.3619	4.0919	3.9959	2.4569	3.9922
H12	2.8127	2.6963	2.1634	1.0942	2.1647	2.8097	3.2980	2.7847	3.7593	2.6414	3.0414		1.7529	2.5359	3.0536	2.7275	3.8294	3.8182	4.2192
H13	3.9635	3.4604	2.1453	1.0931	2.1382	3.4876	4.0976	3.7848	4.2822	2.3446	2.5921	1.7529		2.3900	2.4821	3.8241	4.2797	4.2027	5.1523
H14	4.0126	4.3120	3.4748	2.1530	1.0937	2.1406	3.4848	4.8911	5.1563	4.2486	3.6213	2.5359	2.3900		1.7485	2.4230	2.4896	3.8237	4.2778
H15	3.6593	3.6957	2.7266	2.1397	1.0963	2.1501	2.9092	4.5536	4.2385	3.5865	2.3619	3.0536	2.4821	1.7485		3.0496	2.4161	2.7267	3.8225
H16	2.5821	3.6104	3.7185	2.9180	2.1567	1.0940	2.1168	4.1080	4.4518	4.6935	4.0919	2.7275	3.8241	2.4230	3.0496		1.7550	3.0479	2.4741
H17	3.3407	4.2293	4.0993	3.5012	2.1503	1.0950	2.1397	5.0477	4.7888	5.1680	3.9959	3.8294	4.2797	2.4896	2.4161	1.7550		2.5530	2.3941
H18	2.0786	2.5126	2.7905	3.2843	2.8052	2.1748	1.0978	3.5586	2.5749	3.8099	2.4569	3.8182	4.2027	3.8237	2.7267	3.0479	2.5530		1.7618
H19	2.0142	3.2223	3.9573	4.1016	3.4905	2.1468	1.0926	3.9790	3.4765	4.9877	3.9922	4.2192	5.1523	4.2778	3.8225	2.4741	2.3941	1.7618

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.539	O1	C2	H8	104.437
O1	C2	H9	110.167	O1	C7	C6	111.417
O1	C7	H18	111.107	O1	C7	H19	106.279
C2	O1	C7	116.290	C2	C3	C4	114.742
C2	C3	H10	106.967	C2	C3	H11	110.273
C3	C2	H8	109.782	C3	C2	H9	109.306
C3	C4	C5	112.914	C3	C4	H12	110.089
C3	C4	H13	108.736	C4	C3	H10	110.267
C4	C3	H11	108.515	C4	C5	C6	115.326
C4	C5	H14	109.279	C4	C5	H15	108.096
C5	C4	H12	110.171	C5	C4	H13	108.165
C5	C6	C7	115.091	C5	C6	H16	109.831
C5	C6	H17	109.270	C6	C5	H14	108.593
C6	C5	H15	109.184	C6	C7	H18	111.310
C6	C7	H19	109.401	C7	C6	H16	107.000
C7	C6	H17	108.704	H8	C2	H9	107.226
H10	C3	H11	105.699	H12	C4	H13	106.534
H14	C5	H15	105.959	H16	C6	H17	106.595
H18	C7	H19	107.094

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.258
2	C	-0.088
3	C	-0.286
4	C	-0.219
5	C	-0.248
6	C	-0.192
7	C	-0.131
8	H	0.116
9	H	0.106
10	H	0.135
11	H	0.123
12	H	0.122
13	H	0.125
14	H	0.125
15	H	0.115
16	H	0.112
17	H	0.112
18	H	0.100
19	H	0.131

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

	x	y	z	Total
	0.403	0.936	1.030	1.449
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.701	-2.343	-0.649
y	-2.343	-45.564	-1.875
z	-0.649	-1.875	-45.221

Traceless
	x	y	z
x	1.691	-2.343	-0.649
y	-2.343	-1.103	-1.875
z	-0.649	-1.875	-0.588

Polar
3z²-r²	-1.176
x²-y²	1.863
xy	-2.343
xz	-0.649
yz	-1.875

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

	x	y	z
x	11.482	-0.350	-0.092
y	-0.350	10.869	-0.169
z	-0.092	-0.169	9.480

<r²> (average value of r²) Å²

<r²>	210.634
(<r²>)^1/2	14.513

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: mPW1PW91/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: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)