CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-310.752173
Energy at 298.15K
HF Energy	-310.407979
Nuclear repulsion energy	334.545833

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 B2PLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	2981	59.58
2	A	3118	2969	61.75
3	A	3113	2965	48.54
4	A	3108	2960	40.71
5	A	3099	2951	22.00
6	A	3093	2946	43.36
7	A	3066	2920	22.96
8	A	3062	2916	40.39
9	A	3058	2912	41.17
10	A	3045	2900	25.44
11	A	3038	2894	41.07
12	A	3022	2878	77.83
13	A	1536	1463	5.18
14	A	1527	1455	3.36
15	A	1518	1445	5.57
16	A	1513	1441	5.79
17	A	1508	1437	4.10
18	A	1496	1425	3.19
19	A	1433	1365	6.68
20	A	1418	1351	11.47
21	A	1414	1347	0.65
22	A	1408	1341	2.54
23	A	1400	1333	1.24
24	A	1378	1312	0.03
25	A	1337	1273	3.87
26	A	1325	1262	9.13
27	A	1298	1237	3.40
28	A	1280	1219	18.48
29	A	1253	1194	1.82
30	A	1216	1158	4.38
31	A	1182	1126	77.26
32	A	1144	1089	44.17
33	A	1128	1074	5.79
34	A	1059	1008	5.35
35	A	1041	992	8.08
36	A	1020	972	16.28
37	A	998	950	12.78
38	A	916	873	0.18
39	A	910	867	3.37
40	A	863	822	2.82
41	A	839	799	4.19
42	A	821	782	7.59
43	A	764	728	1.59
44	A	568	541	6.46
45	A	507	483	1.99
46	A	415	396	1.62
47	A	355	338	0.61
48	A	323	308	0.13
49	A	274	261	2.65
50	A	191	182	2.61
51	A	142	135	2.92

Unscaled Zero Point Vibrational Energy (zpe) 38834.1 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 36985.6 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 B2PLYP/6-31+G**

A	B	C
0.11064	0.10028	0.06032

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.783	-1.210	-0.489
C2	-1.702	-0.219	-0.038
C3	-1.069	1.105	0.412
C4	0.179	1.521	-0.382
C5	1.465	0.851	0.126
C6	1.556	-0.661	-0.104
C7	0.339	-1.461	0.356
H8	-2.351	-0.049	-0.900
H9	-2.323	-0.626	0.773
H10	-1.845	1.874	0.329
H11	-0.807	1.059	1.474
H12	0.036	1.305	-1.447
H13	0.304	2.605	-0.294
H14	2.330	1.327	-0.348
H15	1.554	1.058	1.201
H16	1.687	-0.866	-1.172
H17	2.445	-1.050	0.406
H18	0.091	-1.253	1.406
H19	0.546	-2.530	0.271

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4248	2.5006	2.8970	3.1115	2.4334	1.4273	1.9932	2.0744	3.3626	3.0006	2.8132	3.9710	4.0181	3.6695	2.5857	3.3545	2.0874	2.0225
C2	1.4248		1.5351	2.5850	3.3471	3.2887	2.4217	1.0920	1.0995	2.1297	2.1728	2.7073	3.4728	4.3291	3.7110	3.6319	4.2535	2.5241	3.2397
C3	2.5006	1.5351		1.5362	2.5626	3.2057	2.9274	2.1670	2.1683	1.0954	1.0955	2.1716	2.1518	3.4896	2.7399	3.7403	4.1229	2.8103	3.9809
C4	2.8970	2.5850	1.5362		1.5367	2.5951	3.0755	3.0216	3.4932	2.1736	2.1523	1.0955	1.0946	2.1599	2.1476	2.9319	3.5169	3.3016	4.1199
C5	3.1115	3.3471	2.5626	1.5367		1.5325	2.5816	4.0525	4.1169	3.4700	2.6499	2.1733	2.1448	1.0951	1.0976	2.1645	2.1574	2.8201	3.5072
C6	2.4334	3.2887	3.2057	2.5951	1.5325		1.5268	4.0336	3.9769	4.2638	3.3217	2.8248	3.5028	2.1471	2.1584	1.0950	1.0967	2.1853	2.1574
C7	1.4273	2.4217	2.9274	3.0755	2.5816	1.5268		3.2871	2.8207	3.9864	2.9854	3.3154	4.1170	3.4968	2.9216	2.1221	2.1466	1.0983	1.0930
H8	1.9932	1.0920	2.1670	3.0216	4.0525	4.0336	3.2871		1.7699	2.3378	3.0411	2.7982	3.8018	4.9095	4.5705	4.1285	5.0706	3.5679	3.9903
H9	2.0744	1.0995	2.1683	3.4932	4.1169	3.9769	2.8207	1.7699		2.5845	2.3729	3.7714	4.2985	5.1690	4.2493	4.4629	4.8014	2.5733	3.4799
H10	3.3626	2.1297	1.0954	2.1736	3.4700	4.2638	3.9864	2.3378	2.5845		1.7477	2.6483	2.3530	4.2642	3.6028	4.7154	5.1927	3.8328	5.0122
H11	3.0006	2.1728	1.0955	2.1523	2.6499	3.3217	2.9854	3.0411	2.3729	1.7477		3.0505	2.5983	3.6376	2.3773	4.1144	4.0211	2.4816	4.0202
H12	2.8132	2.7073	2.1716	1.0955	2.1733	2.8248	3.3154	2.7982	3.7714	2.6483	3.0505		1.7573	2.5432	3.0620	2.7418	3.8452	3.8324	4.2338
H13	3.9710	3.4728	2.1518	1.0946	2.1448	3.5028	4.1170	3.8018	4.2985	2.3530	2.5983	1.7573		2.3959	2.4881	3.8381	4.2935	4.2213	5.1718
H14	4.0181	4.3291	3.4896	2.1599	1.0951	2.1471	3.4968	4.9095	5.1690	4.2642	3.6376	2.5432	2.3959		1.7526	2.4293	2.4963	3.8399	4.2944
H15	3.6695	3.7110	2.7399	2.1476	1.0976	2.1584	2.9216	4.5705	4.2493	3.6028	2.3773	3.0620	2.4881	1.7526		3.0578	2.4231	2.7437	3.8418
H16	2.5857	3.6319	3.7403	2.9319	2.1645	1.0950	2.1221	4.1285	4.4629	4.7154	4.1144	2.7418	3.8381	2.4293	3.0578		1.7600	3.0560	2.4803
H17	3.3545	4.2535	4.1229	3.5169	2.1574	1.0967	2.1466	5.0706	4.8014	5.1927	4.0211	3.8452	4.2935	2.4963	2.4231	1.7600		2.5660	2.4118
H18	2.0874	2.5241	2.8103	3.3016	2.8201	2.1853	1.0983	3.5679	2.5733	3.8328	2.4816	3.8324	4.2213	3.8399	2.7437	3.0560	2.5660		1.7676
H19	2.0225	3.2397	3.9809	4.1199	3.5072	2.1574	1.0930	3.9903	3.4799	5.0122	4.0202	4.2338	5.1718	4.2944	3.8418	2.4803	2.4118	1.7676

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.259	O1	C2	H8	103.951
O1	C2	H9	109.863	O1	C7	C6	110.875
O1	C7	H18	110.809	O1	C7	H19	105.975
C2	O1	C7	116.225	C2	C3	C4	114.634
C2	C3	H10	106.930	C2	C3	H11	110.263
C3	C2	H8	110.010	C3	C2	H9	109.672
C3	C4	C5	113.010	C3	C4	H12	110.085
C3	C4	H13	108.598	C4	C3	H10	110.250
C4	C3	H11	108.580	C4	C5	C6	115.455
C4	C5	H14	109.161	C4	C5	H15	108.064
C5	C4	H12	110.184	C5	C4	H13	108.016
C5	C6	C7	115.091	C5	C6	H16	109.802
C5	C6	H17	109.159	C6	C5	H14	108.450
C6	C5	H15	109.185	C6	C7	H18	111.662
C6	C7	H19	109.761	C7	C6	H16	106.914
C7	C6	H17	108.708	H8	C2	H9	107.727
H10	C3	H11	105.823	H12	C4	H13	106.716
H14	C5	H15	106.130	H16	C6	H17	106.839
H18	C7	H19	107.540

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.383
2	C	-0.164
3	C	-0.214
4	C	-0.204
5	C	-0.278
6	C	-0.271
7	C	-0.075
8	H	0.133
9	H	0.118
10	H	0.138
11	H	0.133
12	H	0.145
13	H	0.131
14	H	0.133
15	H	0.131
16	H	0.150
17	H	0.130
18	H	0.114
19	H	0.133

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

	x	y	z	Total
	0.376	0.984	1.103	1.525
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.460	-2.388	-0.634
y	-2.388	-46.786	-2.052
z	-0.634	-2.052	-46.226

Traceless
	x	y	z
x	2.046	-2.388	-0.634
y	-2.388	-1.444	-2.052
z	-0.634	-2.052	-0.603

Polar
3z²-r²	-1.206
x²-y²	2.327
xy	-2.388
xz	-0.634
yz	-2.052

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

	x	y	z
x	11.471	-0.346	-0.087
y	-0.346	10.848	-0.147
z	-0.087	-0.147	9.496

<r²> (average value of r²) Å²

<r²>	213.055
(<r²>)^1/2	14.596

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B2PLYP/6-31+G**

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: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)