CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-57.016476
Energy at 298.15K
HF Energy	-57.016476
Nuclear repulsion energy	184.448791

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	2989	79.06
2	A	3059	2981	68.95
3	A	3042	2964	104.50
4	A	3033	2956	37.48
5	A	3021	2944	46.01
6	A	3013	2936	63.14
7	A	2987	2911	40.26
8	A	2978	2902	61.19
9	A	2976	2900	76.10
10	A	2963	2887	32.86
11	A	2957	2882	31.67
12	A	2952	2876	69.06
13	A	1529	1490	10.01
14	A	1517	1478	4.98
15	A	1513	1475	6.72
16	A	1510	1472	1.27
17	A	1509	1470	4.03
18	A	1494	1456	5.18
19	A	1410	1374	3.05
20	A	1397	1361	8.26
21	A	1392	1357	3.87
22	A	1387	1351	0.21
23	A	1378	1343	3.69
24	A	1371	1336	1.65
25	A	1310	1276	2.20
26	A	1305	1271	3.63
27	A	1275	1243	2.13
28	A	1256	1224	14.22
29	A	1234	1203	0.70
30	A	1198	1167	3.43
31	A	1153	1123	31.86
32	A	1123	1094	7.67
33	A	1106	1078	57.29
34	A	1044	1018	11.96
35	A	1028	1001	13.12
36	A	996	970	11.91
37	A	980	955	26.33
38	A	904	881	0.34
39	A	889	866	3.05
40	A	838	816	0.92
41	A	822	801	2.19
42	A	795	775	11.41
43	A	736	717	2.36
44	A	549	535	7.82
45	A	494	481	2.46
46	A	397	387	2.19
47	A	340	331	0.89
48	A	312	304	0.30
49	A	268	261	3.96
50	A	184	179	3.00
51	A	121	118	4.30

Unscaled Zero Point Vibrational Energy (zpe) 38053.8 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 37083.4 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 B3LYP/CEP-121G

A	B	C
0.10675	0.09698	0.05811

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.744	-1.282	-0.482
C2	-1.731	-0.288	-0.040
C3	-1.143	1.078	0.412
C4	0.109	1.550	-0.386
C5	1.440	0.931	0.136
C6	1.612	-0.591	-0.121
C7	0.442	-1.474	0.368
H8	-2.371	-0.157	-0.920
H9	-2.346	-0.718	0.771
H10	-1.950	1.822	0.316
H11	-0.887	1.047	1.483
H12	-0.019	1.321	-1.455
H13	0.185	2.644	-0.302
H14	2.287	1.459	-0.330
H15	1.513	1.129	1.219
H16	1.726	-0.775	-1.200
H17	2.542	-0.936	0.362
H18	0.200	-1.283	1.428
H19	0.702	-2.535	0.264

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4692	2.5556	2.9591	3.1708	2.4820	1.4712	2.0267	2.1105	3.4247	3.0506	2.8726	4.0391	4.0901	3.7150	2.6222	3.4099	2.1301	2.0528
C2	1.4692		1.5547	2.6234	3.4026	3.3582	2.5086	1.0965	1.1042	2.1513	2.1939	2.7431	3.5127	4.3917	3.7575	3.6795	4.3401	2.6213	3.3253
C3	2.5556	1.5547		1.5574	2.6025	3.2654	3.0045	2.1927	2.1912	1.1016	1.1012	2.1927	2.1737	3.5304	2.7767	3.7774	4.1994	2.9000	4.0594
C4	2.9591	2.6234	1.5574		1.5582	2.6292	3.1339	3.0570	3.5360	2.1916	2.1760	1.1005	1.1007	2.1814	2.1741	2.9472	3.5575	3.3646	4.1780
C5	3.1708	3.4026	2.6025	1.5582		1.5533	2.6149	4.1021	4.1786	3.5100	2.6918	2.1936	2.1686	1.1011	1.1038	2.1859	2.1794	2.8482	3.5463
C6	2.4820	3.3582	3.2654	2.6292	1.5533		1.5460	4.0859	4.0596	4.3246	3.3916	2.8454	3.5409	2.1684	2.1825	1.1001	1.1028	2.2078	2.1809
C7	1.4712	2.5086	3.0045	3.1339	2.6149	1.5460		3.3625	2.9162	4.0726	3.0600	3.3689	4.1804	3.5353	2.9404	2.1442	2.1679	1.1037	1.0971
H8	2.0267	1.0965	2.1927	3.0570	4.1021	4.0859	3.3625		1.7820	2.3708	3.0701	2.8287	3.8418	4.9660	4.6171	4.1534	5.1367	3.6594	4.0619
H9	2.1105	1.1042	2.1912	3.5360	4.1786	4.0596	2.9162	1.7820		2.6107	2.3979	3.8113	4.3426	5.2363	4.3016	4.5246	4.9094	2.6892	3.5841
H10	3.4247	2.1513	1.1016	2.1916	3.5100	4.3246	4.0726	2.3708	2.6107		1.7584	2.6670	2.3691	4.3014	3.6456	4.7497	5.2707	3.9368	5.1006
H11	3.0506	2.1939	1.1012	2.1760	2.6918	3.3916	3.0600	3.0701	2.3979	1.7584		3.0753	2.6237	3.6787	2.4162	4.1651	4.1161	2.5715	4.1036
H12	2.8726	2.7431	2.1927	1.1005	2.1936	2.8454	3.3689	2.8287	3.8113	2.6670	3.0753		1.7669	2.5699	3.0881	2.7402	3.8669	3.8910	4.2828
H13	4.0391	3.5127	2.1737	1.1007	2.1686	3.5409	4.1804	3.8418	4.3426	2.3691	2.6237	1.7669		2.4140	2.5252	3.8574	4.3374	4.2912	5.2355
H14	4.0901	4.3917	3.5304	2.1814	1.1011	2.1684	3.5353	4.9660	5.2363	4.3014	3.6787	2.5699	2.4140		1.7631	2.4627	2.5059	3.8687	4.3381
H15	3.7150	3.7575	2.7767	2.1741	1.1038	2.1825	2.9404	4.6171	4.3016	3.6456	2.4162	3.0881	2.5252	1.7631		3.0859	2.4603	2.7539	3.8719
H16	2.6222	3.6795	3.7774	2.9472	2.1859	1.1001	2.1442	4.1534	4.5246	4.7497	4.1651	2.7402	3.8574	2.4627	3.0859		1.7692	3.0812	2.5076
H17	3.4099	4.3401	4.1994	3.5575	2.1794	1.1028	2.1679	5.1367	4.9094	5.2707	4.1161	3.8669	4.3374	2.5059	2.4603	1.7692		2.5962	2.4397
H18	2.1301	2.6213	2.9000	3.3646	2.8482	2.2078	1.1037	3.6594	2.6892	3.9368	2.5715	3.8910	4.2912	3.8687	2.7539	3.0812	2.5962		1.7817
H19	2.0528	3.3253	4.0594	4.1780	3.5463	2.1809	1.0971	4.0619	3.5841	5.1006	4.1036	4.2828	5.2355	4.3381	3.8719	2.5076	2.4397	1.7817

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.343	O1	C2	H8	103.397
O1	C2	H9	109.374	O1	C7	C6	110.668
O1	C7	H18	110.827	O1	C7	H19	105.185
C2	O1	C7	117.114	C2	C3	C4	114.905
C2	C3	H10	106.928	C2	C3	H11	110.212
C3	C2	H8	110.400	C3	C2	H9	109.831
C3	C4	C5	113.296	C3	C4	H12	109.979
C3	C4	H13	108.504	C4	C3	H10	109.834
C4	C3	H11	108.654	C4	C5	C6	115.339
C4	C5	H14	109.013	C4	C5	H15	108.300
C5	C4	H12	109.994	C5	C4	H13	108.058
C5	C6	C7	115.067	C5	C6	H16	109.758
C5	C6	H17	109.093	C6	C5	H14	108.346
C6	C5	H15	109.278	C6	C7	H18	111.776
C6	C7	H19	110.042	C7	C6	H16	107.046
C7	C6	H17	108.699	H8	C2	H9	108.135
H10	C3	H11	105.930	H12	C4	H13	106.771
H14	C5	H15	106.183	H16	C6	H17	106.859
H18	C7	H19	108.102

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	O	-0.276
2	C	-0.168
3	C	-0.268
4	C	-0.229
5	C	-0.257
6	C	-0.228
7	C	-0.156
8	H	0.152
9	H	0.124
10	H	0.141
11	H	0.130
12	H	0.139
13	H	0.130
14	H	0.134
15	H	0.117
16	H	0.138
17	H	0.122
18	H	0.107
19	H	0.149

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

	x	y	z	Total
	0.387	1.199	1.283	1.798
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.451	-2.705	-0.697
y	-2.705	-46.873	-2.457
z	-0.697	-2.457	-45.874

Traceless
	x	y	z
x	2.923	-2.705	-0.697
y	-2.705	-2.210	-2.457
z	-0.697	-2.457	-0.712

Polar
3z²-r²	-1.425
x²-y²	3.422
xy	-2.705
xz	-0.697
yz	-2.457

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

	x	y	z
x	11.647	-0.482	-0.025
y	-0.482	10.741	-0.169
z	-0.025	-0.169	9.511

<r²> (average value of r²) Å²

<r²>	180.887
(<r²>)^1/2	13.449

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)