CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-309.278238
Energy at 298.15K
HF Energy	-309.278238
Nuclear repulsion energy	333.427422

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	2995	70.94
2	A	3108	2988	18.87
3	A	3107	2986	12.02
4	A	3089	2969	50.06
5	A	3085	2965	24.14
6	A	3079	2959	25.30
7	A	3059	2941	20.18
8	A	3051	2933	18.22
9	A	3049	2931	29.15
10	A	3034	2917	17.47
11	A	3024	2907	35.77
12	A	3001	2885	68.04
13	A	1559	1499	14.25
14	A	1549	1489	6.29
15	A	1538	1478	3.23
16	A	1537	1477	6.68
17	A	1533	1473	4.23
18	A	1522	1463	7.10
19	A	1434	1378	0.74
20	A	1417	1362	1.36
21	A	1414	1359	0.76
22	A	1400	1346	1.07
23	A	1395	1341	0.94
24	A	1391	1337	10.18
25	A	1348	1296	2.88
26	A	1342	1290	0.31
27	A	1304	1253	0.82
28	A	1284	1234	10.02
29	A	1257	1208	1.40
30	A	1235	1187	3.10
31	A	1158	1113	45.34
32	A	1124	1080	29.59
33	A	1114	1071	18.33
34	A	1068	1026	1.79
35	A	1047	1006	15.04
36	A	1010	970	12.54
37	A	993	955	14.34
38	A	917	881	1.84
39	A	902	867	3.57
40	A	856	823	1.01
41	A	835	803	2.40
42	A	813	782	7.50
43	A	757	728	2.52
44	A	564	542	5.68
45	A	504	485	3.82
46	A	412	396	2.10
47	A	358	344	1.51
48	A	319	307	0.15
49	A	266	256	3.66
50	A	192	185	3.63
51	A	133	128	3.01

Unscaled Zero Point Vibrational Energy (zpe) 38802.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 37296.5 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 B3PW91/3-21G

A	B	C
0.11072	0.09921	0.06055

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.660	-1.252	-0.528
C2	-1.688	-0.365	-0.013
C3	-1.173	1.019	0.425
C4	0.030	1.495	-0.416
C5	1.376	0.978	0.139
C6	1.627	-0.521	-0.095
C7	0.481	-1.424	0.367
H8	-2.379	-0.253	-0.855
H9	-2.236	-0.838	0.819
H10	-2.006	1.731	0.339
H11	-0.879	1.003	1.484
H12	-0.092	1.173	-1.457
H13	0.056	2.593	-0.405
H14	2.197	1.544	-0.323
H15	1.409	1.191	1.219
H16	1.760	-0.705	-1.168
H17	2.554	-0.821	0.416
H18	0.212	-1.219	1.415
H19	0.777	-2.477	0.288

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4518	2.5157	2.8350	3.0927	2.4401	1.4606	2.0149	2.1134	3.3848	3.0295	2.6588	3.9134	4.0027	3.6470	2.5629	3.3772	2.1298	2.0573
C2	1.4518		1.5409	2.5645	3.3492	3.3200	2.4434	1.0953	1.1022	2.1489	2.1832	2.6463	3.4569	4.3401	3.6787	3.6528	4.2877	2.5256	3.2599
C3	2.5157	1.5409		1.5431	2.5650	3.2376	2.9506	2.1708	2.1758	1.0990	1.0985	2.1766	2.1629	3.4918	2.7067	3.7573	4.1560	2.8120	4.0052
C4	2.8350	2.5645	1.5431		1.5449	2.5924	3.0560	3.0085	3.4790	2.1837	2.1628	1.0971	1.0983	2.1698	2.1603	2.8991	3.5251	3.2794	4.1026
C5	3.0927	3.3492	2.5650	1.5449		1.5383	2.5737	4.0746	4.0995	3.4701	2.6256	2.1771	2.1555	1.0991	1.1006	2.1662	2.1683	2.7949	3.5096
C6	2.4401	3.3200	3.2376	2.5924	1.5383		1.5305	4.0864	3.9821	4.2961	3.3310	2.7715	3.5021	2.1541	2.1686	1.0975	1.0994	2.1837	2.1662
C7	1.4606	2.4434	2.9506	3.0560	2.5737	1.5305		3.3235	2.8156	4.0170	2.9974	3.2253	4.1129	3.4969	2.9023	2.1241	2.1592	1.1006	1.0965
H8	2.0149	1.0953	2.1708	3.0085	4.0746	4.0864	3.3235		1.7794	2.3448	3.0491	2.7617	3.7724	4.9447	4.5537	4.1757	5.1253	3.5780	4.0269
H9	2.1134	1.1022	2.1758	3.4790	4.0995	3.9821	2.8156	1.7794		2.6234	2.3815	3.7181	4.3041	5.1603	4.1910	4.4649	4.8065	2.5482	3.4707
H10	3.3848	2.1489	1.0990	2.1837	3.4701	4.2961	4.0170	2.3448	2.6234		1.7638	2.6834	2.3555	4.2590	3.5679	4.7317	5.2255	3.8445	5.0448
H11	3.0295	2.1832	1.0985	2.1628	2.6256	3.3310	2.9974	3.0491	2.3815	1.7638		3.0496	2.6406	3.6087	2.3116	4.1133	4.0313	2.4765	4.0348
H12	2.6588	2.6463	2.1766	1.0971	2.1771	2.7715	3.2253	2.7617	3.7181	2.6834	3.0496		1.7737	2.5810	3.0682	2.6537	3.8055	3.7505	4.1380
H13	3.9134	3.4569	2.1629	1.0983	2.1555	3.5021	4.1129	3.7724	4.3041	2.3555	2.6406	1.7737		2.3862	2.5367	3.7907	4.3092	4.2277	5.1677
H14	4.0027	4.3401	3.4918	2.1698	1.0991	2.1541	3.4969	4.9447	5.1603	4.2590	3.6087	2.5810	2.3862		1.7671	2.4418	2.5028	3.8204	4.3071
H15	3.6470	3.6787	2.7067	2.1603	1.1006	2.1686	2.9023	4.5537	4.1910	3.5679	2.3116	3.0682	2.5367	1.7671		3.0686	2.4498	2.6983	3.8360
H16	2.5629	3.6528	3.7573	2.8991	2.1662	1.0975	2.1241	4.1757	4.4649	4.7317	4.1133	2.6537	3.7907	2.4418	3.0686		1.7752	3.0552	2.4949
H17	3.3772	4.2877	4.1560	3.5251	2.1683	1.0994	2.1592	5.1253	4.8065	5.2255	4.0313	3.8055	4.3092	2.5028	2.4498	1.7752		2.5769	2.4316
H18	2.1298	2.5256	2.8120	3.2794	2.7949	2.1837	1.1006	3.5780	2.5482	3.8445	2.4765	3.7505	4.2277	3.8204	2.6983	3.0552	2.5769		1.7804
H19	2.0573	3.2599	4.0052	4.1026	3.5096	2.1662	1.0965	4.0269	3.4707	5.0448	4.0348	4.1380	5.1677	4.3071	3.8360	2.4949	2.4316	1.7804

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.377	O1	C2	H8	103.682
O1	C2	H9	110.941	O1	C7	C6	109.309
O1	C7	H18	111.753	O1	C7	H19	106.257
C2	O1	C7	114.063	C2	C3	C4	112.522
C2	C3	H10	107.802	C2	C3	H11	110.491
C3	C2	H8	109.706	C3	C2	H9	109.693
C3	C4	C5	112.329	C3	C4	H12	109.913
C3	C4	H13	108.774	C4	C3	H10	110.354
C4	C3	H11	108.752	C4	C5	C6	114.453
C4	C5	H14	109.139	C4	C5	H15	108.315
C5	C4	H12	109.826	C5	C4	H13	108.082
C5	C6	C7	114.000	C5	C6	H16	109.404
C5	C6	H17	109.448	C6	C5	H14	108.369
C6	C5	H15	109.405	C6	C7	H18	111.139
C6	C7	H19	109.995	C7	C6	H16	106.696
C7	C6	H17	109.278	H8	C2	H9	108.130
H10	C3	H11	106.762	H12	C4	H13	107.789
H14	C5	H15	106.899	H16	C6	H17	107.815
H18	C7	H19	108.262

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.485
2	C	-0.160
3	C	-0.471
4	C	-0.413
5	C	-0.412
6	C	-0.431
7	C	-0.170
8	H	0.225
9	H	0.194
10	H	0.217
11	H	0.210
12	H	0.226
13	H	0.210
14	H	0.213
15	H	0.201
16	H	0.229
17	H	0.202
18	H	0.193
19	H	0.223

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

	x	y	z	Total
	0.201	0.859	1.177	1.471
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.442	-2.047	-0.482
y	-2.047	-45.521	-2.150
z	-0.482	-2.150	-44.853

Traceless
	x	y	z
x	2.745	-2.047	-0.482
y	-2.047	-1.874	-2.150
z	-0.482	-2.150	-0.871

Polar
3z²-r²	-1.742
x²-y²	3.080
xy	-2.047
xz	-0.482
yz	-2.150

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

	x	y	z
x	10.036	-0.425	-0.014
y	-0.425	9.189	-0.190
z	-0.014	-0.190	8.041

<r²> (average value of r²) Å²

<r²>	212.216
(<r²>)^1/2	14.568

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)