CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-310.709501
Energy at 298.15K
HF Energy	-310.383912
Nuclear repulsion energy	334.980228

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=FULLultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	2969	72.55
2	A	3119	2959	72.75
3	A	3115	2955	3.57
4	A	3110	2950	62.22
5	A	3101	2942	25.18
6	A	3096	2937	39.29
7	A	3072	2914	16.79
8	A	3067	2910	30.78
9	A	3064	2907	35.69
10	A	3051	2894	20.31
11	A	3042	2886	37.42
12	A	3022	2867	73.21
13	A	1563	1483	4.37
14	A	1552	1472	1.87
15	A	1544	1465	3.11
16	A	1540	1461	4.08
17	A	1535	1456	3.48
18	A	1523	1445	2.02
19	A	1455	1380	6.67
20	A	1436	1363	16.83
21	A	1433	1359	1.09
22	A	1425	1352	2.69
23	A	1418	1345	2.12
24	A	1395	1323	0.02
25	A	1353	1284	2.52
26	A	1342	1273	9.75
27	A	1315	1247	2.57
28	A	1296	1229	19.30
29	A	1268	1203	2.09
30	A	1232	1169	4.24
31	A	1198	1137	80.54
32	A	1158	1099	40.77
33	A	1136	1078	3.89
34	A	1068	1013	2.64
35	A	1053	999	9.19
36	A	1032	979	12.99
37	A	1009	957	10.69
38	A	925	877	0.14
39	A	920	873	3.69
40	A	872	827	2.68
41	A	849	805	3.64
42	A	829	787	5.72
43	A	772	733	1.24
44	A	573	544	6.04
45	A	512	486	2.15
46	A	421	399	1.63
47	A	360	342	0.73
48	A	326	309	0.12
49	A	276	262	2.56
50	A	194	184	2.42
51	A	144	137	2.41

Unscaled Zero Point Vibrational Energy (zpe) 39118.9 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 37112.1 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=FULLultrafine/6-31G*

A	B	C
0.11094	0.10062	0.06059

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.758	-1.211	-0.497
C2	-1.693	-0.248	-0.034
C3	-1.088	1.090	0.411
C4	0.153	1.518	-0.386
C5	1.448	0.871	0.128
C6	1.566	-0.639	-0.099
C7	0.357	-1.453	0.354
H8	-2.356	-0.090	-0.888
H9	-2.300	-0.669	0.783
H10	-1.875	1.848	0.326
H11	-0.824	1.053	1.475
H12	0.014	1.292	-1.449
H13	0.263	2.605	-0.308
H14	2.307	1.362	-0.344
H15	1.531	1.082	1.203
H16	1.702	-0.843	-1.167
H17	2.462	-1.013	0.412
H18	0.105	-1.252	1.405
H19	0.579	-2.522	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		1.4195	2.4961	2.8792	3.0976	2.4260	1.4231	1.9911	2.0758	3.3594	3.0034	2.7871	3.9551	4.0051	3.6591	2.5768	3.3516	2.0889	2.0236
C2	1.4195		1.5351	2.5787	3.3384	3.2824	2.4088	1.0933	1.1009	2.1351	2.1738	2.6995	3.4701	4.3232	3.7005	3.6284	4.2478	2.5119	3.2285
C3	2.4961	1.5351		1.5352	2.5609	3.2079	2.9256	2.1657	2.1687	1.0964	1.0965	2.1714	2.1529	3.4886	2.7359	3.7434	4.1259	2.8102	3.9806
C4	2.8792	2.5787	1.5352		1.5360	2.5941	3.0684	3.0218	3.4878	2.1747	2.1523	1.0962	1.0957	2.1606	2.1479	2.9298	3.5176	3.2987	4.1146
C5	3.0976	3.3384	2.5609	1.5360		1.5318	2.5779	4.0532	4.1051	3.4696	2.6476	2.1731	2.1452	1.0962	1.0984	2.1634	2.1586	2.8184	3.5054
C6	2.4260	3.2824	3.2079	2.5941	1.5318		1.5263	4.0378	3.9654	4.2669	3.3245	2.8211	3.5023	2.1476	2.1583	1.0958	1.0976	2.1845	2.1574
C7	1.4231	2.4088	2.9256	3.0684	2.5779	1.5263		3.2805	2.8035	3.9853	2.9889	3.3021	4.1131	3.4950	2.9202	2.1207	2.1513	1.0993	1.0947
H8	1.9911	1.0933	2.1657	3.0218	4.0532	4.0378	3.2805		1.7691	2.3370	3.0395	2.7996	3.8021	4.9143	4.5670	4.1371	5.0750	3.5592	3.9842
H9	2.0758	1.1009	2.1687	3.4878	4.1051	3.9654	2.8035	1.7691		2.5932	2.3718	3.7655	4.2984	5.1598	4.2337	4.4559	4.7890	2.5524	3.4625
H10	3.3594	2.1351	1.0964	2.1747	3.4696	4.2669	3.9853	2.3370	2.5932		1.7485	2.6512	2.3547	4.2639	3.6001	4.7192	5.1966	3.8339	5.0125
H11	3.0034	2.1738	1.0965	2.1523	2.6476	3.3245	2.9889	3.0395	2.3718	1.7485		3.0511	2.6014	3.6345	2.3711	4.1181	4.0244	2.4866	4.0250
H12	2.7871	2.6995	2.1714	1.0962	2.1731	2.8211	3.3021	2.7996	3.7655	2.6512	3.0511		1.7578	2.5471	3.0629	2.7364	3.8434	3.8244	4.2214
H13	3.9551	3.4701	2.1529	1.0957	2.1452	3.5023	4.1131	3.8021	4.2984	2.3547	2.6014	1.7578		2.3937	2.4924	3.8341	4.2951	4.2234	5.1692
H14	4.0051	4.3232	3.4886	2.1606	1.0962	2.1476	3.4950	4.9143	5.1598	4.2639	3.6345	2.5471	2.3937		1.7532	2.4295	2.4971	3.8394	4.2947
H15	3.6591	3.7005	2.7359	2.1479	1.0984	2.1583	2.9202	4.5670	4.2337	3.6001	2.3711	3.0629	2.4924	1.7532		3.0580	2.4250	2.7428	3.8422
H16	2.5768	3.6284	3.7434	2.9298	2.1634	1.0958	2.1207	4.1371	4.4559	4.7192	4.1181	2.7364	3.8341	2.4295	3.0580		1.7608	3.0554	2.4795
H17	3.3516	4.2478	4.1259	3.5176	2.1586	1.0976	2.1513	5.0750	4.7890	5.1966	4.0244	3.8434	4.2951	2.4971	2.4250	1.7608		2.5684	2.4165
H18	2.0889	2.5119	2.8102	3.2987	2.8184	2.1845	1.0993	3.5592	2.5524	3.8339	2.4866	3.8244	4.2234	3.8394	2.7428	3.0554	2.5684		1.7674
H19	2.0236	3.2285	3.9806	4.1146	3.5054	2.1574	1.0947	3.9842	3.4625	5.0125	4.0250	4.2214	5.1692	4.2947	3.8422	2.4795	2.4165	1.7674

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.248	O1	C2	H8	104.060
O1	C2	H9	110.256	O1	C7	C6	110.630
O1	C7	H18	111.165	O1	C7	H19	106.246
C2	O1	C7	115.862	C2	C3	C4	114.258
C2	C3	H10	107.283	C2	C3	H11	110.279
C3	C2	H8	109.826	C3	C2	H9	109.613
C3	C4	C5	112.986	C3	C4	H12	110.095
C3	C4	H13	108.676	C4	C3	H10	110.340
C4	C3	H11	108.588	C4	C5	C6	115.466
C4	C5	H14	109.190	C4	C5	H15	108.086
C5	C4	H12	110.177	C5	C4	H13	108.031
C5	C6	C7	114.908	C5	C6	H16	109.727
C5	C6	H17	109.246	C6	C5	H14	108.472
C6	C5	H15	109.177	C6	C7	H18	111.568
C6	C7	H19	109.700	C7	C6	H16	106.802
C7	C6	H17	109.050	H8	C2	H9	107.459
H10	C3	H11	105.758	H12	C4	H13	106.642
H14	C5	H15	106.044	H16	C6	H17	106.787
H18	C7	H19	107.329

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.496
2	C	-0.020
3	C	-0.322
4	C	-0.270
5	C	-0.281
6	C	-0.277
7	C	-0.039
8	H	0.150
9	H	0.128
10	H	0.148
11	H	0.143
12	H	0.152
13	H	0.141
14	H	0.142
15	H	0.134
16	H	0.153
17	H	0.135
18	H	0.127
19	H	0.150

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

	x	y	z	Total
	0.288	0.847	0.995	1.338
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.491	-2.109	-0.520
y	-2.109	-45.685	-1.788
z	-0.520	-1.788	-45.127

Traceless
	x	y	z
x	1.916	-2.109	-0.520
y	-2.109	-1.376	-1.788
z	-0.520	-1.788	-0.539

Polar
3z²-r²	-1.079
x²-y²	2.195
xy	-2.109
xz	-0.520
yz	-1.788

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

	x	y	z
x	10.258	-0.387	-0.027
y	-0.387	9.629	-0.171
z	-0.027	-0.171	8.435

<r²> (average value of r²) Å²

<r²>	211.809
(<r²>)^1/2	14.554

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)