CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-309.156250
Energy at 298.15K
HF Energy	-309.156250
Nuclear repulsion energy	336.843524

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3214	2926	87.66	118.90	0.19	0.32
2	A	3203	2916	83.74	118.57	0.28	0.44
3	A	3192	2906	116.95	81.57	0.39	0.56
4	A	3185	2900	72.31	105.50	0.22	0.37
5	A	3179	2894	12.07	91.31	0.39	0.56
6	A	3173	2888	61.23	126.28	0.18	0.31
7	A	3158	2875	50.96	241.39	0.09	0.16
8	A	3149	2867	32.39	53.80	0.72	0.84
9	A	3147	2865	20.25	110.41	0.18	0.30
10	A	3135	2854	27.08	28.21	0.32	0.48
11	A	3131	2850	22.48	58.93	0.32	0.48
12	A	3121	2841	67.93	79.21	0.36	0.53
13	A	1646	1498	3.32	0.85	0.45	0.62
14	A	1635	1488	2.14	5.36	0.74	0.85
15	A	1621	1476	5.63	2.15	0.74	0.85
16	A	1615	1470	4.88	3.44	0.75	0.86
17	A	1609	1464	4.17	7.28	0.75	0.86
18	A	1596	1453	1.95	7.36	0.75	0.86
19	A	1555	1415	8.55	0.88	0.35	0.51
20	A	1531	1394	14.27	0.98	0.63	0.77
21	A	1524	1387	0.15	0.84	0.75	0.86
22	A	1519	1383	2.37	0.65	0.68	0.81
23	A	1509	1374	0.73	0.45	0.72	0.83
24	A	1485	1352	1.02	0.05	0.71	0.83
25	A	1441	1312	8.96	1.94	0.71	0.83
26	A	1425	1297	25.39	4.65	0.65	0.79
27	A	1397	1271	10.50	7.52	0.73	0.84
28	A	1378	1255	22.81	2.09	0.64	0.78
29	A	1348	1227	3.22	0.74	0.64	0.78
30	A	1306	1189	8.58	1.80	0.44	0.61
31	A	1294	1178	114.92	3.97	0.60	0.75
32	A	1239	1128	27.00	3.95	0.14	0.24
33	A	1182	1076	4.23	0.99	0.71	0.83
34	A	1119	1019	0.13	1.79	0.65	0.79
35	A	1107	1008	14.37	4.94	0.75	0.86
36	A	1093	995	12.89	8.18	0.75	0.86
37	A	1074	977	10.73	1.84	0.69	0.82
38	A	981	893	0.48	1.04	0.26	0.41
39	A	966	880	3.53	1.18	0.66	0.79
40	A	914	832	6.11	2.23	0.17	0.29
41	A	893	813	1.49	0.94	0.18	0.31
42	A	874	796	5.61	2.91	0.11	0.20
43	A	804	732	1.22	19.90	0.05	0.10
44	A	609	555	7.22	0.64	0.61	0.76
45	A	542	493	2.17	0.19	0.75	0.86
46	A	440	401	1.74	1.45	0.22	0.36
47	A	374	340	0.74	0.90	0.57	0.73
48	A	344	313	0.14	0.83	0.30	0.46
49	A	293	267	2.80	0.10	0.72	0.83
50	A	202	184	2.25	0.09	0.33	0.49
51	A	148	135	2.91	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 40806.5 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 37150.2 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 HF/aug-cc-pVTZ

A	B	C
0.11178	0.10172	0.06081

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.780	-1.199	-0.465
C2	-1.688	-0.223	-0.050
C3	-1.069	1.101	0.404
C4	0.183	1.524	-0.369
C5	1.461	0.844	0.129
C6	1.545	-0.663	-0.111
C7	0.330	-1.459	0.345
H8	-2.322	-0.049	-0.910
H9	-2.320	-0.616	0.745
H10	-1.840	1.859	0.305
H11	-0.828	1.060	1.462
H12	0.047	1.337	-1.430
H13	0.310	2.596	-0.258
H14	2.318	1.314	-0.342
H15	1.557	1.041	1.194
H16	1.678	-0.859	-1.170
H17	2.425	-1.052	0.394
H18	0.103	-1.269	1.392
H19	0.540	-2.517	0.251

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.3969	2.4759	2.8899	3.0899	2.4118	1.3983	1.9745	2.0432	3.3268	2.9697	2.8368	3.9536	3.9907	3.6380	2.5798	3.3209	2.0568	1.9978
C2	1.3969		1.5302	2.5795	3.3297	3.2636	2.3997	1.0821	1.0886	2.1168	2.1611	2.7109	3.4611	4.3007	3.6986	3.6046	4.2193	2.5260	3.2124
C3	2.4759	1.5302		1.5312	2.5581	3.1955	2.9183	2.1491	2.1516	1.0853	1.0855	2.1603	2.1388	3.4751	2.7436	3.7240	4.1044	2.8225	3.9629
C4	2.8899	2.5795	1.5312		1.5314	2.5896	3.0709	3.0069	3.4764	2.1584	2.1422	1.0859	1.0849	2.1458	2.1373	2.9249	3.4997	3.3028	4.1042
C5	3.0899	3.3297	2.5581	1.5314		1.5282	2.5745	4.0234	4.0994	3.4579	2.6573	2.1622	2.1316	1.0853	1.0877	2.1527	2.1436	2.8111	3.4871
C6	2.4118	3.2636	3.1955	2.5896	1.5282		1.5220	3.9961	3.9585	4.2415	3.3276	2.8259	3.4880	2.1352	2.1468	1.0855	1.0866	2.1688	2.1399
C7	1.3983	2.3997	2.9183	3.0709	2.5745	1.5220		3.2551	2.8094	3.9647	2.9893	3.3240	4.0993	3.4802	2.9120	2.1149	2.1342	1.0880	1.0828
H8	1.9745	1.0821	2.1491	3.0069	4.0234	3.9961	3.2551		1.7487	2.3126	3.0143	2.7938	3.7879	4.8693	4.5460	4.0898	5.0238	3.5586	3.9532
H9	2.0432	1.0886	2.1516	3.4764	4.0994	3.9585	2.8094	1.7487		2.5591	2.3560	3.7614	4.2706	5.1397	4.2406	4.4396	4.7775	2.5911	3.4690
H10	3.3268	2.1168	1.0853	2.1584	3.4579	4.2415	3.9647	2.3126	2.5591		1.7318	2.6163	2.3416	4.2433	3.6057	4.6839	5.1644	3.8390	4.9814
H11	2.9697	2.1611	1.0855	2.1422	2.6573	3.3276	2.9893	3.0143	2.3560	1.7318		3.0341	2.5710	3.6354	2.4003	4.1097	4.0229	2.5094	4.0167
H12	2.8368	2.7109	2.1603	1.0859	2.1622	2.8259	3.3240	2.7938	3.7614	2.6163	3.0341		1.7401	2.5184	3.0428	2.7477	3.8331	3.8416	4.2339
H13	3.9536	3.4611	2.1388	1.0849	2.1316	3.4880	4.0993	3.7879	4.2706	2.3416	2.5710	1.7401		2.3839	2.4661	3.8258	4.2669	4.2072	5.1433
H14	3.9907	4.3007	3.4751	2.1458	1.0853	2.1352	3.4802	4.8693	5.1397	4.2433	3.6354	2.5184	2.3839		1.7364	2.4111	2.4805	3.8190	4.2651
H15	3.6380	3.6986	2.7436	2.1373	1.0877	2.1468	2.9120	4.5460	4.2406	3.6057	2.4003	3.0428	2.4661	1.7364		3.0357	2.4035	2.7372	3.8195
H16	2.5798	3.6046	3.7240	2.9249	2.1527	1.0855	2.1149	4.0898	4.4396	4.6839	4.1097	2.7477	3.8258	2.4111	3.0357		1.7441	3.0353	2.4633
H17	3.3209	4.2193	4.1044	3.4997	2.1436	1.0866	2.1342	5.0238	4.7775	5.1644	4.0229	3.8331	4.2669	2.4805	2.4035	1.7441		2.5363	2.3915
H18	2.0568	2.5260	2.8225	3.3028	2.8111	2.1688	1.0880	3.5586	2.5911	3.8390	2.5094	3.8416	4.2072	3.8190	2.7372	3.0353	2.5363		1.7462
H19	1.9978	3.2124	3.9629	4.1042	3.4871	2.1399	1.0828	3.9532	3.4690	4.9814	4.0167	4.2339	5.1433	4.2651	3.8195	2.4633	2.3915	1.7462

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.455	O1	C2	H8	104.886
O1	C2	H9	109.962	O1	C7	C6	111.287
O1	C7	H18	111.026	O1	C7	H19	106.573
C2	O1	C7	118.305	C2	C3	C4	114.828
C2	C3	H10	106.832	C2	C3	H11	110.266
C3	C2	H8	109.514	C3	C2	H9	109.331
C3	C4	C5	113.287	C3	C4	H12	110.100
C3	C4	H13	108.479	C4	C3	H10	109.989
C4	C3	H11	108.707	C4	C5	C6	115.642
C4	C5	H14	108.988	C4	C5	H15	108.191
C5	C4	H12	110.242	C5	C4	H13	107.908
C5	C6	C7	115.139	C5	C6	H16	109.735
C5	C6	H17	108.957	C6	C5	H14	108.376
C6	C5	H15	109.147	C6	C7	H18	111.313
C6	C7	H19	109.320	C7	C6	H16	107.216
C7	C6	H17	108.647	H8	C2	H9	107.333
H10	C3	H11	105.838	H12	C4	H13	106.561
H14	C5	H15	106.082	H16	C6	H17	106.823
H18	C7	H19	107.107

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.727
2	C	-0.399
3	C	-0.384
4	C	-0.484
5	C	-0.397
6	C	-0.515
7	C	-0.295
8	H	0.336
9	H	0.320
10	H	0.326
11	H	0.176
12	H	0.220
13	H	0.232
14	H	0.303
15	H	0.198
16	H	0.222
17	H	0.270
18	H	0.293
19	H	0.305

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

	x	y	z	Total
	0.350	0.898	1.035	1.414
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.029	-2.167	-0.589
y	-2.167	-46.091	-1.883
z	-0.589	-1.883	-45.354

Traceless
	x	y	z
x	1.694	-2.167	-0.589
y	-2.167	-1.400	-1.883
z	-0.589	-1.883	-0.294

Polar
3z²-r²	-0.588
x²-y²	2.062
xy	-2.167
xz	-0.589
yz	-1.883

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

	x	y	z
x	11.157	-0.265	-0.062
y	-0.265	10.669	-0.142
z	-0.062	-0.142	9.271

<r²> (average value of r²) Å²

<r²>	210.755
(<r²>)^1/2	14.517

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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All results from a given calculation for C6H12O (Oxepane)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)