CCCBDB calculation results Page

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

Energy calculated at SVWN/6-311G*

	hartrees
Energy at 0K	-309.475392
Energy at 298.15K
HF Energy	-309.475392
Nuclear repulsion energy	338.136803

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 SVWN/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3011	2982	45.26
2	A	3008	2979	48.81
3	A	3002	2973	24.59
4	A	2993	2964	25.06
5	A	2989	2961	62.06
6	A	2989	2960	12.98
7	A	2959	2930	22.97
8	A	2953	2924	12.81
9	A	2950	2922	23.32
10	A	2933	2905	21.73
11	A	2903	2875	43.66
12	A	2883	2855	85.45
13	A	1450	1436	15.70
14	A	1439	1426	10.53
15	A	1428	1414	12.84
16	A	1423	1409	9.29
17	A	1418	1405	9.14
18	A	1404	1391	7.64
19	A	1364	1351	1.18
20	A	1354	1341	0.53
21	A	1350	1337	4.56
22	A	1341	1328	4.45
23	A	1332	1319	1.41
24	A	1310	1297	0.60
25	A	1290	1277	3.70
26	A	1282	1270	21.27
27	A	1255	1243	7.87
28	A	1236	1224	23.47
29	A	1207	1195	4.55
30	A	1178	1166	33.62
31	A	1164	1153	66.03
32	A	1116	1105	0.96
33	A	1106	1095	6.84
34	A	1044	1034	7.07
35	A	1021	1011	15.15
36	A	1005	996	6.12
37	A	967	958	6.50
38	A	903	895	4.14
39	A	890	881	0.60
40	A	856	848	0.93
41	A	814	806	3.71
42	A	805	797	9.48
43	A	753	746	0.80
44	A	554	549	5.62
45	A	489	484	2.24
46	A	416	412	1.68
47	A	355	351	0.64
48	A	314	311	0.14
49	A	265	262	2.03
50	A	194	192	1.85
51	A	147	146	2.61

Unscaled Zero Point Vibrational Energy (zpe) 37403.9 cm^-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 37044.8 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 SVWN/6-311G*

A	B	C
0.11394	0.10248	0.06225

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

Geometric Data calculated at SVWN/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.778	-1.171	-0.500
C2	-1.679	-0.204	-0.036
C3	-1.039	1.095	0.416
C4	0.187	1.488	-0.387
C5	1.455	0.826	0.122
C6	1.531	-0.669	-0.093
C7	0.308	-1.434	0.351
H8	-2.349	-0.017	-0.892
H9	-2.307	-0.617	0.785
H10	-1.811	1.883	0.367
H11	-0.751	1.033	1.483
H12	0.035	1.244	-1.455
H13	0.320	2.582	-0.335
H14	2.335	1.300	-0.346
H15	1.540	1.044	1.206
H16	1.662	-0.887	-1.169
H17	2.425	-1.075	0.417
H18	0.048	-1.206	1.407
H19	0.503	-2.520	0.295

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4007	2.4581	2.8318	3.0601	2.3983	1.4052	1.9881	2.0720	3.3388	2.9648	2.7220	3.9149	3.9786	3.6322	2.5461	3.3331	2.0792	2.0232
C2	1.4007		1.5170	2.5435	3.3023	3.2438	2.3687	1.1034	1.1127	2.1296	2.1669	2.6548	3.4426	4.2982	3.6689	3.5930	4.2194	2.4635	3.1989
C3	2.4581	1.5170		1.5170	2.5247	3.1578	2.8658	2.1598	2.1624	1.1047	1.1066	2.1618	2.1501	3.4651	2.6975	3.7053	4.0870	2.7308	3.9315
C4	2.8318	2.5435	1.5170		1.5178	2.5585	3.0164	2.9924	3.4677	2.1722	2.1408	1.1062	1.1036	2.1569	2.1364	2.9029	3.4963	3.2399	4.0778
C5	3.0601	3.3023	2.5247	1.5178		1.5125	2.5447	4.0260	4.0829	3.4413	2.5999	2.1631	2.1400	1.1046	1.1085	2.1551	2.1550	2.7857	3.4829
C6	2.3983	3.2438	3.1578	2.5585	1.5125		1.5090	4.0148	3.9369	4.2301	3.2536	2.7852	3.4780	2.1423	2.1493	1.1059	1.1060	2.1765	2.1522
C7	1.4052	2.3687	2.8658	3.0164	2.5447	1.5090		3.2579	2.7735	3.9362	2.9133	3.2421	4.0747	3.4745	2.8961	2.1076	2.1477	1.1115	1.1045
H8	1.9881	1.1034	2.1598	2.9924	4.0260	4.0148	3.2579		1.7815	2.3422	3.0487	2.7551	3.7678	4.8969	4.5446	4.1133	5.0618	3.5280	3.9759
H9	2.0720	1.1127	2.1624	3.4677	4.0829	3.9369	2.7735	1.7815		2.5827	2.3725	3.7368	4.2887	5.1484	4.2112	4.4313	4.7677	2.5057	3.4283
H10	3.3388	2.1296	1.1047	2.1722	3.4413	4.2301	3.9362	2.3422	2.5827		1.7577	2.6713	2.3508	4.2479	3.5551	4.7003	5.1669	3.7521	4.9743
H11	2.9648	2.1669	1.1066	2.1408	2.5999	3.2536	2.9133	3.0487	2.3725	1.7577		3.0483	2.6177	3.5979	2.3082	4.0667	3.9582	2.3782	3.9501
H12	2.7220	2.6548	2.1618	1.1062	2.1631	2.7852	3.2421	2.7551	3.7368	2.6713	3.0483		1.7685	2.5548	3.0638	2.6967	3.8207	3.7680	4.1777
H13	3.9149	3.4426	2.1501	1.1036	2.1400	3.4780	4.0747	3.7678	4.2887	2.3508	2.6177	1.7685		2.3886	2.4956	3.8121	4.2863	4.1786	5.1442
H14	3.9786	4.2982	3.4651	2.1569	1.1046	2.1423	3.4745	4.8969	5.1484	4.2479	3.5979	2.5548	2.3886		1.7627	2.4318	2.4966	3.8195	4.2849
H15	3.6322	3.6689	2.6975	2.1364	1.1085	2.1493	2.8961	4.5446	4.2112	3.5551	2.3082	3.0638	2.4956	1.7627		3.0629	2.4282	2.7071	3.8214
H16	2.5461	3.5930	3.7053	2.9029	2.1551	1.1059	2.1076	4.1133	4.4313	4.7003	4.0667	2.6967	3.8121	2.4318	3.0629		1.7696	3.0566	2.4805
H17	3.3331	4.2194	4.0870	3.4963	2.1550	1.1060	2.1477	5.0618	4.7677	5.1669	3.9582	3.8207	4.2863	2.4966	2.4282	1.7696		2.5782	2.4069
H18	2.0792	2.4635	2.7308	3.2399	2.7857	2.1765	1.1115	3.5280	2.5057	3.7521	2.3782	3.7680	4.1786	3.8195	2.7071	3.0566	2.5782		1.7804
H19	2.0232	3.1989	3.9315	4.0778	3.4829	2.1522	1.1045	3.9759	3.4283	4.9743	3.9501	4.1777	5.1442	4.2849	3.8214	2.4805	2.4069	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	114.750	O1	C2	H8	104.485
O1	C2	H9	110.526	O1	C7	C6	110.716
O1	C7	H18	110.878	O1	C7	H19	106.837
C2	O1	C7	115.171	C2	C3	C4	113.931
C2	C3	H10	107.607	C2	C3	H11	110.392
C3	C2	H8	110.026	C3	C2	H9	109.675
C3	C4	C5	112.596	C3	C4	H12	110.010
C3	C4	H13	109.242	C4	C3	H10	110.925
C4	C3	H11	108.355	C4	C5	C6	115.195
C4	C5	H14	109.671	C4	C5	H15	107.854
C5	C4	H12	110.059	C5	C4	H13	108.411
C5	C6	C7	114.742	C5	C6	H16	109.805
C5	C6	H17	109.794	C6	C5	H14	108.889
C6	C5	H15	109.204	C6	C7	H18	111.411
C6	C7	H19	109.903	C7	C6	H16	106.389
C7	C6	H17	109.462	H8	C2	H9	107.006
H10	C3	H11	105.292	H12	C4	H13	106.310
H14	C5	H15	105.592	H16	C6	H17	106.268
H18	C7	H19	106.920

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.267
2	C	-0.302
3	C	-0.546
4	C	-0.463
5	C	-0.491
6	C	-0.465
7	C	-0.328
8	H	0.238
9	H	0.225
10	H	0.248
11	H	0.240
12	H	0.249
13	H	0.245
14	H	0.244
15	H	0.233
16	H	0.245
17	H	0.232
18	H	0.216
19	H	0.244

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

	x	y	z	Total
	0.298	0.809	0.909	1.253
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.151	-2.110	-0.473
y	-2.110	-45.930	-1.711
z	-0.473	-1.711	-45.883

Traceless
	x	y	z
x	1.756	-2.110	-0.473
y	-2.110	-0.913	-1.711
z	-0.473	-1.711	-0.843

Polar
3z²-r²	-1.685
x²-y²	1.779
xy	-2.110
xz	-0.473
yz	-1.711

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

	x	y	z
x	11.641	-0.405	-0.142
y	-0.405	10.814	-0.211
z	-0.142	-0.211	9.569

<r²> (average value of r²) Å²

<r²>	208.130
(<r²>)^1/2	14.427

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: SVWN/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: SVWN/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)