CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-309.236405
Energy at 298.15K
HF Energy	-309.236405
Nuclear repulsion energy	333.949177

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	2972	45.81
2	A	3132	2967	19.47
3	A	3127	2962	10.38
4	A	3115	2951	5.84
5	A	3108	2944	39.94
6	A	3108	2944	29.55
7	A	3084	2921	11.39
8	A	3081	2918	19.07
9	A	3073	2911	13.13
10	A	3058	2896	14.68
11	A	3046	2885	63.96
12	A	3043	2882	13.56
13	A	1571	1488	13.28
14	A	1561	1478	5.51
15	A	1549	1468	3.99
16	A	1545	1463	6.95
17	A	1541	1460	4.89
18	A	1530	1449	6.93
19	A	1445	1369	0.31
20	A	1427	1351	2.36
21	A	1422	1347	1.16
22	A	1408	1334	2.15
23	A	1405	1331	7.79
24	A	1403	1329	2.34
25	A	1352	1280	3.07
26	A	1346	1275	0.96
27	A	1312	1243	1.45
28	A	1292	1224	12.89
29	A	1267	1200	2.05
30	A	1243	1177	3.89
31	A	1183	1121	67.16
32	A	1142	1082	19.03
33	A	1124	1065	4.78
34	A	1076	1019	2.00
35	A	1055	1000	10.93
36	A	1023	969	10.78
37	A	1008	955	9.26
38	A	924	875	0.74
39	A	912	864	4.70
40	A	869	823	1.00
41	A	844	800	2.75
42	A	824	780	6.89
43	A	767	727	2.34
44	A	570	539	6.23
45	A	512	485	4.08
46	A	422	399	2.51
47	A	368	349	1.61
48	A	326	308	0.18
49	A	269	254	4.40
50	A	202	191	3.86
51	A	152	144	2.95

Unscaled Zero Point Vibrational Energy (zpe) 39150.1 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 37083.0 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 M06-2X/3-21G*

A	B	C
0.11173	0.09900	0.06090

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.639	-1.237	-0.534
C2	-1.690	-0.384	-0.015
C3	-1.185	1.003	0.434
C4	0.011	1.483	-0.421
C5	1.367	0.991	0.141
C6	1.638	-0.507	-0.093
C7	0.492	-1.414	0.370
H8	-2.380	-0.272	-0.855
H9	-2.221	-0.878	0.810
H10	-2.019	1.709	0.359
H11	-0.880	0.979	1.488
H12	-0.109	1.133	-1.453
H13	0.022	2.578	-0.434
H14	2.178	1.567	-0.319
H15	1.391	1.203	1.218
H16	1.767	-0.690	-1.165
H17	2.564	-0.798	0.417
H18	0.213	-1.199	1.411
H19	0.787	-2.465	0.301

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4498	2.5008	2.7989	3.0729	2.4309	1.4581	2.0170	2.1073	3.3744	3.0093	2.5966	3.8737	3.9805	3.6258	2.5464	3.3697	2.1237	2.0585
C2	1.4498		1.5429	2.5578	3.3551	3.3306	2.4430	1.0929	1.0988	2.1520	2.1844	2.6204	3.4469	4.3429	3.6787	3.6556	4.2957	2.5137	3.2505
C3	2.5008	1.5429		1.5464	2.5680	3.2439	2.9422	2.1717	2.1802	1.0962	1.0968	2.1759	2.1661	3.4923	2.6999	3.7596	4.1588	2.7847	3.9915
C4	2.7989	2.5578	1.5464		1.5477	2.5914	3.0415	2.9975	3.4745	2.1867	2.1659	1.0957	1.0955	2.1715	2.1615	2.8910	3.5246	3.2540	4.0878
C5	3.0729	3.3551	2.5680	1.5477		1.5407	2.5700	4.0775	4.1006	3.4680	2.6192	2.1761	2.1577	1.0964	1.0986	2.1662	2.1705	2.7820	3.5082
C6	2.4309	3.3306	3.2439	2.5914	1.5407		1.5329	4.0964	3.9805	4.3001	3.3231	2.7549	3.4995	2.1554	2.1691	1.0956	1.0965	2.1836	2.1704
C7	1.4581	2.4430	2.9422	3.0415	2.5700	1.5329		3.3247	2.8004	4.0078	2.9760	3.1891	4.0996	3.4939	2.8947	2.1230	2.1627	1.0990	1.0937
H8	2.0170	1.0929	2.1717	2.9975	4.0775	4.0964	3.3247		1.7787	2.3513	3.0500	2.7369	3.7513	4.9446	4.5495	4.1797	5.1324	3.5664	4.0223
H9	2.1073	1.0988	2.1802	3.4745	4.1006	3.9805	2.8004	1.7787		2.6340	2.3888	3.6913	4.3041	5.1585	4.1890	4.4545	4.8024	2.5282	3.4396
H10	3.3744	2.1520	1.0962	2.1867	3.4680	4.3001	4.0078	2.3513	2.6340		1.7624	2.6952	2.3561	4.2546	3.5534	4.7344	5.2247	3.8141	5.0305
H11	3.0093	2.1844	1.0968	2.1659	2.6192	3.3231	2.9760	3.0500	2.3888	1.7624		3.0435	2.6577	3.6005	2.2978	4.1020	4.0203	2.4375	4.0059
H12	2.5966	2.6204	2.1759	1.0957	2.1761	2.7549	3.1891	2.7369	3.6913	2.6952	3.0435		1.7732	2.5891	3.0642	2.6312	3.7903	3.7068	4.1015
H13	3.8737	3.4469	2.1661	1.0955	2.1577	3.4995	4.0996	3.7513	4.3041	2.3561	2.6577	1.7732		2.3844	2.5486	3.7762	4.3108	4.2077	5.1536
H14	3.9805	4.3429	3.4923	2.1715	1.0964	2.1554	3.4939	4.9446	5.1585	4.2546	3.6005	2.5891	2.3844		1.7656	2.4449	2.5064	3.8085	4.3099
H15	3.6258	3.6787	2.6999	2.1615	1.0986	2.1691	2.8947	4.5495	4.1890	3.5534	2.2978	3.0642	2.5486	1.7656		3.0670	2.4539	2.6820	3.8290
H16	2.5464	3.6556	3.7596	2.8910	2.1662	1.0956	2.1230	4.1797	4.4545	4.7344	4.1020	2.6312	3.7762	2.4449	3.0670		1.7748	3.0511	2.5018
H17	3.3697	4.2957	4.1588	3.5246	2.1705	1.0965	2.1627	5.1324	4.8024	5.2247	4.0203	3.7903	4.3108	2.5064	2.4539	1.7748		2.5838	2.4393
H18	2.1237	2.5137	2.7847	3.2540	2.7820	2.1836	1.0990	3.5664	2.5282	3.8141	2.4375	3.7068	4.2077	3.8085	2.6820	3.0511	2.5838		1.7793
H19	2.0585	3.2505	3.9915	4.0878	3.5082	2.1704	1.0937	4.0223	3.4396	5.0305	4.0059	4.1015	5.1536	4.3099	3.8290	2.5018	2.4393	1.7793

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	113.320	O1	C2	H8	104.100
O1	C2	H9	110.798	O1	C7	C6	108.698
O1	C7	H18	111.533	O1	C7	H19	106.675
C2	O1	C7	114.303	C2	C3	C4	111.775
C2	C3	H10	108.060	C2	C3	H11	110.550
C3	C2	H8	109.778	C3	C2	H9	110.097
C3	C4	C5	112.189	C3	C4	H12	109.705
C3	C4	H13	108.949	C4	C3	H10	110.524
C4	C3	H11	108.860	C4	C5	C6	114.083
C4	C5	H14	109.236	C4	C5	H15	108.338
C5	C4	H12	109.633	C5	C4	H13	108.220
C5	C6	C7	113.466	C5	C6	H16	109.344
C5	C6	H17	109.629	C6	C5	H14	108.458
C6	C5	H15	109.401	C6	C7	H18	111.053
C6	C7	H19	110.319	C7	C6	H16	106.554
C7	C6	H17	109.553	H8	C2	H9	108.498
H10	C3	H11	106.962	H12	C4	H13	108.043
H14	C5	H15	107.101	H16	C6	H17	108.126
H18	C7	H19	108.473

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.516
2	C	-0.118
3	C	-0.449
4	C	-0.387
5	C	-0.386
6	C	-0.403
7	C	-0.131
8	H	0.214
9	H	0.184
10	H	0.206
11	H	0.195
12	H	0.212
13	H	0.198
14	H	0.201
15	H	0.187
16	H	0.215
17	H	0.190
18	H	0.176
19	H	0.213

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

	x	y	z	Total
	0.159	0.848	1.251	1.520
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.676	-1.999	-0.498
y	-1.999	-45.969	-2.278
z	-0.498	-2.278	-45.414

Traceless
	x	y	z
x	3.015	-1.999	-0.498
y	-1.999	-1.923	-2.278
z	-0.498	-2.278	-1.092

Polar
3z²-r²	-2.184
x²-y²	3.292
xy	-1.999
xz	-0.498
yz	-2.278

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

	x	y	z
x	9.771	-0.388	-0.008
y	-0.388	8.970	-0.193
z	-0.008	-0.193	7.893

<r²> (average value of r²) Å²

<r²>	211.658
(<r²>)^1/2	14.548

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)