CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-311.030165
Energy at 298.15K
HF Energy	-311.030165
Nuclear repulsion energy	335.396076

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	2974	79.71
2	A	3077	2963	88.75
3	A	3073	2959	9.27
4	A	3068	2954	75.20
5	A	3060	2946	26.93
6	A	3055	2941	45.49
7	A	3032	2918	16.62
8	A	3028	2915	34.93
9	A	3024	2912	35.63
10	A	3010	2898	24.06
11	A	2997	2885	46.21
12	A	2976	2865	85.15
13	A	1523	1466	7.23
14	A	1512	1456	5.40
15	A	1502	1446	7.50
16	A	1498	1442	6.75
17	A	1493	1437	5.02
18	A	1480	1424	4.08
19	A	1426	1373	3.85
20	A	1409	1356	7.80
21	A	1403	1351	1.59
22	A	1396	1344	3.53
23	A	1388	1336	0.25
24	A	1367	1316	0.11
25	A	1339	1289	3.06
26	A	1326	1276	12.10
27	A	1297	1249	3.93
28	A	1279	1231	17.72
29	A	1248	1201	2.06
30	A	1214	1169	5.57
31	A	1180	1136	100.29
32	A	1139	1097	25.48
33	A	1123	1081	4.16
34	A	1054	1015	4.28
35	A	1037	998	8.94
36	A	1023	985	15.40
37	A	991	954	9.65
38	A	909	876	2.27
39	A	908	874	1.55
40	A	863	830	2.52
41	A	834	803	4.85
42	A	816	785	6.72
43	A	762	734	1.18
44	A	568	547	6.06
45	A	501	483	2.22
46	A	412	397	1.59
47	A	353	340	0.61
48	A	319	307	0.13
49	A	272	262	2.39
50	A	190	183	2.28
51	A	137	132	2.35

Unscaled Zero Point Vibrational Energy (zpe) 38489.3 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 37053.6 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 B3PW91/6-311G*

A	B	C
0.11115	0.10094	0.06064

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.782	-1.200	-0.490
C2	-1.692	-0.221	-0.034
C3	-1.067	1.108	0.405
C4	0.183	1.517	-0.381
C5	1.462	0.845	0.129
C6	1.550	-0.664	-0.100
C7	0.329	-1.458	0.349
H8	-2.358	-0.056	-0.886
H9	-2.308	-0.627	0.785
H10	-1.842	1.878	0.312
H11	-0.814	1.076	1.472
H12	0.044	1.309	-1.449
H13	0.312	2.602	-0.294
H14	2.331	1.320	-0.341
H15	1.554	1.054	1.204
H16	1.689	-0.870	-1.168
H17	2.440	-1.057	0.409
H18	0.083	-1.260	1.403
H19	0.536	-2.530	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		1.4127	2.4918	2.8859	3.0984	2.4245	1.4162	1.9873	2.0696	3.3534	3.0053	2.8105	3.9618	4.0084	3.6617	2.5831	3.3483	2.0824	2.0179
C2	1.4127		1.5327	2.5803	3.3333	3.2730	2.4008	1.0939	1.1020	2.1329	2.1726	2.7127	3.4722	4.3194	3.7006	3.6245	4.2392	2.5095	3.2223
C3	2.4918	1.5327		1.5318	2.5573	3.2002	2.9216	2.1650	2.1666	1.0968	1.0973	2.1704	2.1502	3.4854	2.7403	3.7385	4.1211	2.8155	3.9776
C4	2.8859	2.5803	1.5318		1.5325	2.5896	3.0669	3.0307	3.4872	2.1701	2.1500	1.0967	1.0961	2.1577	2.1461	2.9301	3.5136	3.3025	4.1134
C5	3.0984	3.3333	2.5573	1.5325		1.5283	2.5754	4.0535	4.0998	3.4665	2.6530	2.1711	2.1426	1.0967	1.0991	2.1616	2.1565	2.8202	3.5020
C6	2.4245	3.2730	3.2002	2.5896	1.5283		1.5236	4.0321	3.9584	4.2587	3.3298	2.8246	3.4984	2.1459	2.1567	1.0967	1.0980	2.1828	2.1547
C7	1.4162	2.4008	2.9216	3.0669	2.5754	1.5236		3.2728	2.7995	3.9807	2.9983	3.3118	4.1109	3.4929	2.9223	2.1200	2.1492	1.1004	1.0951
H8	1.9873	1.0939	2.1650	3.0307	4.0535	4.0321	3.2728		1.7667	2.3333	3.0372	2.8195	3.8137	4.9169	4.5717	4.1368	5.0693	3.5567	3.9766
H9	2.0696	1.1020	2.1666	3.4872	4.0998	3.9584	2.7995	1.7667		2.5917	2.3669	3.7777	4.2961	5.1557	4.2326	4.4549	4.7823	2.5500	3.4613
H10	3.3534	2.1329	1.0968	2.1701	3.4665	4.2587	3.9807	2.3333	2.5917		1.7450	2.6424	2.3517	4.2604	3.6062	4.7124	5.1921	3.8402	5.0088
H11	3.0053	2.1726	1.0973	2.1500	2.6530	3.3298	2.9983	3.0372	2.3669	1.7450		3.0532	2.5920	3.6388	2.3833	4.1255	4.0334	2.5036	4.0355
H12	2.8105	2.7127	2.1704	1.0967	2.1711	2.8246	3.3118	2.8195	3.7777	2.6424	3.0532		1.7541	2.5408	3.0626	2.7439	3.8455	3.8386	4.2320
H13	3.9618	3.4722	2.1502	1.0961	2.1426	3.4984	4.1109	3.8137	4.2961	2.3517	2.5920	1.7541		2.3923	2.4867	3.8359	4.2909	4.2252	5.1673
H14	4.0084	4.3194	3.4854	2.1577	1.0967	2.1459	3.4929	4.9169	5.1557	4.2604	3.6388	2.5408	2.3923		1.7500	2.4275	2.4950	3.8409	4.2910
H15	3.6617	3.7006	2.7403	2.1461	1.0991	2.1567	2.9223	4.5717	4.2326	3.6062	2.3833	3.0626	2.4867	1.7500		3.0571	2.4233	2.7490	3.8427
H16	2.5831	3.6245	3.7385	2.9301	2.1616	1.0967	2.1200	4.1368	4.4549	4.7124	4.1255	2.7439	3.8359	2.4275	3.0571		1.7572	3.0560	2.4768
H17	3.3483	4.2392	4.1211	3.5136	2.1565	1.0980	2.1492	5.0693	4.7823	5.1921	4.0334	3.8455	4.2909	2.4950	2.4233	1.7572		2.5656	2.4121
H18	2.0824	2.5095	2.8155	3.3025	2.8202	2.1828	1.1004	3.5567	2.5500	3.8402	2.5036	3.8386	4.2252	3.8409	2.7490	3.0560	2.5656		1.7651
H19	2.0179	3.2223	3.9776	4.1134	3.5020	2.1547	1.0951	3.9766	3.4613	5.0088	4.0355	4.2320	5.1673	4.2910	3.8427	2.4768	2.4121	1.7651

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.500	O1	C2	H8	104.171
O1	C2	H9	110.162	O1	C7	C6	111.067
O1	C7	H18	111.062	O1	C7	H19	106.236
C2	O1	C7	116.134	C2	C3	C4	114.705
C2	C3	H10	107.258	C2	C3	H11	110.304
C3	C2	H8	109.904	C3	C2	H9	109.555
C3	C4	C5	113.140	C3	C4	H12	110.218
C3	C4	H13	108.680	C4	C3	H10	110.199
C4	C3	H11	108.593	C4	C5	C6	115.570
C4	C5	H14	109.186	C4	C5	H15	108.148
C5	C4	H12	110.230	C5	C4	H13	108.051
C5	C6	C7	115.096	C5	C6	H16	109.777
C5	C6	H17	109.298	C6	C5	H14	108.556
C6	C5	H15	109.248	C6	C7	H18	111.567
C6	C7	H19	109.653	C7	C6	H16	106.873
C7	C6	H17	109.046	H8	C2	H9	107.136
H10	C3	H11	105.376	H12	C4	H13	106.250
H14	C5	H15	105.684	H16	C6	H17	106.381
H18	C7	H19	107.026

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.339
2	C	-0.210
3	C	-0.507
4	C	-0.417
5	C	-0.445
6	C	-0.425
7	C	-0.242
8	H	0.212
9	H	0.202
10	H	0.224
11	H	0.219
12	H	0.226
13	H	0.221
14	H	0.221
15	H	0.211
16	H	0.222
17	H	0.210
18	H	0.197
19	H	0.219

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

	x	y	z	Total
	0.312	0.847	0.978	1.331
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.632	-2.181	-0.520
y	-2.181	-45.604	-1.801
z	-0.520	-1.801	-45.183

Traceless
	x	y	z
x	1.761	-2.181	-0.520
y	-2.181	-1.197	-1.801
z	-0.520	-1.801	-0.565

Polar
3z²-r²	-1.129
x²-y²	1.972
xy	-2.181
xz	-0.520
yz	-1.801

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

	x	y	z
x	11.105	-0.370	-0.099
y	-0.370	10.398	-0.184
z	-0.099	-0.184	9.106

<r²> (average value of r²) Å²

<r²>	211.581
(<r²>)^1/2	14.546

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)