CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-311.067712
Energy at 298.15K
HF Energy	-311.067712
Nuclear repulsion energy	335.903920

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 B3PW91/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	2943	76.37
2	A	3068	2937	55.59
3	A	3063	2932	8.76
4	A	3057	2926	69.93
5	A	3052	2922	21.47
6	A	3048	2918	31.86
7	A	3022	2893	16.35
8	A	3021	2892	31.41
9	A	3017	2888	22.16
10	A	3003	2875	21.56
11	A	2989	2861	40.21
12	A	2967	2840	78.24
13	A	1506	1442	5.72
14	A	1498	1434	5.30
15	A	1486	1422	7.49
16	A	1481	1418	6.64
17	A	1477	1414	4.60
18	A	1464	1402	3.56
19	A	1412	1352	3.80
20	A	1396	1336	5.78
21	A	1387	1328	2.24
22	A	1382	1323	1.65
23	A	1375	1316	0.26
24	A	1357	1299	0.39
25	A	1325	1268	4.54
26	A	1311	1255	11.44
27	A	1284	1229	5.93
28	A	1266	1212	16.42
29	A	1236	1183	1.70
30	A	1200	1148	6.53
31	A	1174	1124	100.18
32	A	1134	1085	20.68
33	A	1117	1070	3.63
34	A	1049	1004	5.15
35	A	1029	985	6.50
36	A	1018	974	15.81
37	A	987	944	9.35
38	A	907	869	1.51
39	A	902	863	2.03
40	A	858	822	2.35
41	A	829	793	4.90
42	A	813	778	6.15
43	A	759	727	1.02
44	A	565	541	5.60
45	A	497	475	2.05
46	A	410	392	1.42
47	A	349	334	0.57
48	A	317	304	0.16
49	A	272	260	2.00
50	A	187	179	1.92
51	A	134	129	2.49

Unscaled Zero Point Vibrational Energy (zpe) 38263.2 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 36629.4 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 B3PW91/6-311+G(3df,2p)

A	B	C
0.11162	0.10109	0.06079

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

Geometric Data calculated at B3PW91/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.811	-1.190	-0.480
C2	-1.696	-0.182	-0.043
C3	-1.037	1.122	0.409
C4	0.215	1.513	-0.378
C5	1.480	0.815	0.126
C6	1.532	-0.692	-0.106
C7	0.300	-1.459	0.351
H8	-2.340	0.008	-0.905
H9	-2.337	-0.566	0.764
H10	-1.796	1.907	0.330
H11	-0.779	1.068	1.472
H12	0.069	1.307	-1.444
H13	0.363	2.593	-0.289
H14	2.356	1.272	-0.344
H15	1.575	1.018	1.200
H16	1.661	-0.899	-1.173
H17	2.412	-1.106	0.400
H18	0.064	-1.250	1.403
H19	0.488	-2.533	0.273

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4110	2.4882	2.8935	3.1047	2.4253	1.4134	1.9881	2.0654	3.3496	2.9848	2.8180	3.9660	4.0142	3.6594	2.5839	3.3421	2.0774	2.0150
C2	1.4110		1.5298	2.5764	3.3329	3.2693	2.4020	1.0924	1.1000	2.1244	2.1672	2.7010	3.4641	4.3154	3.6988	3.6140	4.2335	2.5153	3.2249
C3	2.4882	1.5298		1.5297	2.5510	3.1875	2.9077	2.1601	2.1608	1.0943	1.0947	2.1656	2.1470	3.4786	2.7307	3.7241	4.1058	2.7973	3.9635
C4	2.8935	2.5764	1.5297		1.5301	2.5833	3.0617	3.0115	3.4847	2.1679	2.1465	1.0947	1.0936	2.1548	2.1413	2.9226	3.5057	3.2906	4.1078
C5	3.1047	3.3329	2.5510	1.5301		1.5261	2.5722	4.0377	4.1091	3.4585	2.6407	2.1672	2.1403	1.0942	1.0967	2.1589	2.1526	2.8104	3.4956
C6	2.4253	3.2693	3.1875	2.5833	1.5261		1.5224	4.0153	3.9685	4.2453	3.3056	2.8157	3.4920	2.1429	2.1520	1.0945	1.0954	2.1786	2.1507
C7	1.4134	2.4020	2.9077	3.0617	2.5722	1.5224		3.2706	2.8145	3.9652	2.9670	3.3057	4.1030	3.4887	2.9122	2.1190	2.1419	1.0982	1.0934
H8	1.9881	1.0924	2.1601	3.0115	4.0377	4.0153	3.2706		1.7648	2.3298	3.0343	2.7894	3.7901	4.8951	4.5577	4.1110	5.0516	3.5614	3.9804
H9	2.0654	1.1000	2.1608	3.4847	4.1091	3.9685	2.8145	1.7648		2.5688	2.3665	3.7648	4.2874	5.1607	4.2430	4.4552	4.7934	2.5767	3.4775
H10	3.3496	2.1244	1.0943	2.1679	3.4585	4.2453	3.9652	2.3298	2.5688		1.7439	2.6427	2.3481	4.2536	3.5925	4.6993	5.1752	3.8172	4.9936
H11	2.9848	2.1672	1.0947	2.1465	2.6407	3.3056	2.9670	3.0343	2.3665	1.7439		3.0453	2.5943	3.6279	2.3694	4.1005	4.0062	2.4664	4.0010
H12	2.8180	2.7010	2.1656	1.0947	2.1672	2.8157	3.3057	2.7894	3.7648	2.6427	3.0453		1.7525	2.5380	3.0560	2.7342	3.8352	3.8263	4.2279
H13	3.9660	3.4641	2.1470	1.0936	2.1403	3.4920	4.1030	3.7901	4.2874	2.3481	2.5943	1.7525		2.3917	2.4837	3.8290	4.2841	4.2094	5.1588
H14	4.0142	4.3154	3.4786	2.1548	1.0942	2.1429	3.4887	4.8951	5.1607	4.2536	3.6279	2.5380	2.3917		1.7486	2.4260	2.4919	3.8293	4.2839
H15	3.6594	3.6988	2.7307	2.1413	1.0967	2.1520	2.9122	4.5577	4.2430	3.5925	2.3694	3.0560	2.4837	1.7486		3.0518	2.4186	2.7321	3.8275
H16	2.5839	3.6140	3.7241	2.9226	2.1589	1.0945	2.1190	4.1110	4.4552	4.6993	4.1005	2.7342	3.8290	2.4260	3.0518		1.7552	3.0514	2.4777
H17	3.3421	4.2335	4.1058	3.5057	2.1526	1.0954	2.1419	5.0516	4.7934	5.1752	4.0062	3.8352	4.2841	2.4919	2.4186	1.7552		2.5574	2.3989
H18	2.0774	2.5153	2.7973	3.2906	2.8104	2.1786	1.0982	3.5614	2.5767	3.8172	2.4664	3.8263	4.2094	3.8293	2.7321	3.0514	2.5574		1.7621
H19	2.0150	3.2249	3.9635	4.1078	3.4956	2.1507	1.0934	3.9804	3.4775	4.9936	4.0010	4.2279	5.1588	4.2839	3.8275	2.4777	2.3989	1.7621

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.519	O1	C2	H8	104.429
O1	C2	H9	110.070	O1	C7	C6	111.347
O1	C7	H18	110.983	O1	C7	H19	106.286
C2	O1	C7	116.517	C2	C3	C4	114.724
C2	C3	H10	106.938	C2	C3	H11	110.228
C3	C2	H8	109.801	C3	C2	H9	109.416
C3	C4	C5	112.967	C3	C4	H12	110.111
C3	C4	H13	108.724	C4	C3	H10	110.322
C4	C3	H11	108.618	C4	C5	C6	115.397
C4	C5	H14	109.263	C4	C5	H15	108.076
C5	C4	H12	110.203	C5	C4	H13	108.168
C5	C6	C7	115.082	C5	C6	H16	109.843
C5	C6	H17	109.293	C6	C5	H14	108.615
C6	C5	H15	109.172	C6	C7	H18	111.442
C6	C7	H19	109.523	C7	C6	H16	107.006
C7	C6	H17	108.718	H8	C2	H9	107.215
H10	C3	H11	105.626	H12	C4	H13	106.426
H14	C5	H15	105.903	H16	C6	H17	106.546
H18	C7	H19	107.025

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.700
2	C	-0.031
3	C	-0.212
4	C	-0.037
5	C	-0.321
6	C	-0.113
7	C	-0.046
8	H	0.118
9	H	0.112
10	H	0.110
11	H	0.146
12	H	0.133
13	H	0.093
14	H	0.104
15	H	0.151
16	H	0.149
17	H	0.109
18	H	0.132
19	H	0.101

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

	x	y	z	Total
	0.391	0.888	0.950	1.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.822	-2.169	-0.580
y	-2.169	-45.620	-1.764
z	-0.580	-1.764	-45.208

Traceless
	x	y	z
x	1.592	-2.169	-0.580
y	-2.169	-1.105	-1.764
z	-0.580	-1.764	-0.487

Polar
3z²-r²	-0.975
x²-y²	1.798
xy	-2.169
xz	-0.580
yz	-1.764

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

	x	y	z
x	12.095	-0.320	-0.104
y	-0.320	11.491	-0.156
z	-0.104	-0.156	9.889

<r²> (average value of r²) Å²

<r²>	211.075
(<r²>)^1/2	14.528

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3PW91/6-311+G(3df,2p)

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: B3PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)