CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-275.180285
Energy at 298.15K	-275.196999
HF Energy	-275.180285
Nuclear repulsion energy	329.686776

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	2945	5.76
2	A	3055	2937	33.01
3	A	3048	2931	77.32
4	A	3027	2910	22.50
5	A	3017	2901	0.87
6	A	3015	2899	8.72
7	A	3006	2891	14.32
8	A	1502	1444	0.49
9	A	1486	1429	7.09
10	A	1480	1423	0.08
11	A	1476	1420	0.38
12	A	1394	1341	0.47
13	A	1388	1335	0.68
14	A	1372	1320	0.39
15	A	1314	1263	0.04
16	A	1305	1255	1.59
17	A	1230	1183	0.58
18	A	1215	1169	0.01
19	A	1129	1085	0.06
20	A	1051	1011	0.42
21	A	1025	986	0.02
22	A	959	922	1.59
23	A	850	818	0.17
24	A	838	806	2.31
25	A	741	712	0.01
26	A	517	497	0.22
27	A	390	375	0.00
28	A	304	293	0.01
29	A	170	164	0.00
30	B	3071	2953	118.09
31	B	3060	2942	107.38
32	B	3054	2937	51.73
33	B	3043	2927	9.32
34	B	3020	2904	37.49
35	B	3012	2897	18.35
36	B	3008	2892	24.75
37	B	1497	1439	20.43
38	B	1480	1423	9.18
39	B	1475	1418	0.73
40	B	1393	1339	1.22
41	B	1380	1327	0.02
42	B	1375	1322	0.45
43	B	1353	1301	0.16
44	B	1306	1256	0.99
45	B	1225	1178	0.63
46	B	1205	1159	1.11
47	B	1144	1100	0.28
48	B	1032	992	0.46
49	B	1019	979	0.56
50	B	964	927	2.67
51	B	866	833	0.37
52	B	817	785	3.67
53	B	733	705	1.48
54	B	482	463	0.46
55	B	331	318	0.04
56	B	272	262	0.12
57	B	109	105	0.03

Unscaled Zero Point Vibrational Energy (zpe) 43545.0 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 41872.9 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/cc-pVTZ

A	B	C
0.10480	0.09567	0.05735

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.767
C2	0.705	1.099	0.963
C3	-0.705	-1.099	0.963
C4	0.000	1.569	-0.311
C5	0.000	-1.569	-0.311
C6	0.301	0.701	-1.534
C7	-0.301	-0.701	-1.534
H8	-0.740	0.460	2.429
H9	0.740	-0.460	2.429
H10	1.709	0.760	0.685
H11	-1.709	-0.760	0.685
H12	0.862	1.952	1.629
H13	-0.862	-1.952	1.629
H14	0.330	2.588	-0.535
H15	-0.330	-2.588	-0.535
H16	-1.082	1.635	-0.149
H17	1.082	-1.635	-0.149
H18	1.391	0.622	-1.632
H19	-1.391	-0.622	-1.632
H20	-0.043	1.220	-2.434
H21	0.043	-1.220	-2.434

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
C1		1.5329	1.5329	2.6039	2.6039	3.3876	3.3876	1.0945	1.0945	2.1605	2.1605	2.1380	2.1380	3.4788	3.4788	2.7411	2.7411	3.7245	3.7245	4.3747	4.3747
C2	1.5329		2.6108	1.5308	3.0394	2.5606	3.2383	2.1554	2.1395	1.0951	3.0592	1.0937	3.4934	2.1454	4.1114	2.1723	2.9749	2.7262	3.7534	3.4810	4.1661
C3	1.5329	2.6108		3.0394	1.5308	3.2383	2.5606	2.1395	2.1554	3.0592	1.0951	3.4934	1.0937	4.1114	2.1454	2.9749	2.1723	3.7534	2.7262	4.1661	3.4810
C4	2.6039	1.5308	3.0394		3.1379	1.5293	2.5957	3.0476	3.4890	2.1370	3.0555	2.1576	4.1115	1.0938	4.1757	1.0959	3.3853	2.1388	2.9117	2.1519	3.5050
C5	2.6039	3.0394	1.5308	3.1379		2.5957	1.5293	3.4890	3.0476	3.0555	2.1370	4.1115	2.1576	4.1757	1.0938	3.3853	1.0959	2.9117	2.1388	3.5050	2.1519
C6	3.3876	2.5606	3.2383	1.5293	2.5957		1.5259	4.1045	4.1525	2.6281	3.3313	3.4473	4.2890	2.1352	3.4945	2.1685	2.8251	1.0965	2.1501	1.0946	2.1369
C7	3.3876	3.2383	2.5606	2.5957	1.5293	1.5259		4.1525	4.1045	3.3313	2.6281	4.2890	3.4473	3.4945	2.1352	2.8251	2.1685	2.1501	1.0965	2.1369	1.0946
H8	1.0945	2.1554	2.1395	3.0476	3.4890	4.1045	4.1525		1.7428	3.0215	2.3382	2.3307	2.5435	3.8022	4.2707	2.8538	3.7886	4.5889	4.2525	4.9714	5.2042
H9	1.0945	2.1395	2.1554	3.4890	3.0476	4.1525	4.1045	1.7428		2.3382	3.0215	2.5435	2.3307	4.2707	3.8022	3.7886	2.8538	4.2525	4.5889	5.2042	4.9714
H10	2.1605	1.0951	3.0592	2.1370	3.0555	2.6281	3.3313	3.0215	2.3382		3.7403	1.7406	3.8540	2.5943	4.1049	3.0411	2.6121	2.3426	4.1090	3.6066	4.0527
H11	2.1605	3.0592	1.0951	3.0555	2.1370	3.3313	2.6281	2.3382	3.0215	3.7403		3.8540	1.7406	4.1049	2.5943	2.6121	3.0411	4.1090	2.3426	4.0527	3.6066
H12	2.1380	1.0937	3.4934	2.1576	4.1115	3.4473	4.2890	2.3307	2.5435	1.7406	3.8540		4.2671	2.3175	5.1682	2.6536	4.0093	3.5614	4.7258	4.2269	5.2194
H13	2.1380	3.4934	1.0937	4.1115	2.1576	4.2890	3.4473	2.5435	2.3307	3.8540	1.7406	4.2671		5.1682	2.3175	4.0093	2.6536	4.7258	3.5614	5.2194	4.2269
H14	3.4788	2.1454	4.1114	1.0938	4.1757	2.1352	3.4945	3.8022	4.2707	2.5943	4.1049	2.3175	5.1682		5.2173	1.7463	4.3062	2.4886	3.8034	2.3703	4.2646
H15	3.4788	4.1114	2.1454	4.1757	1.0938	3.4945	2.1352	4.2707	3.8022	4.1049	2.5943	5.1682	2.3175	5.2173		4.3062	1.7463	3.8034	2.4886	4.2646	2.3703
H16	2.7411	2.1723	2.9749	1.0959	3.3853	2.1685	2.8251	2.8538	3.7886	3.0411	2.6121	2.6536	4.0093	1.7463	4.3062		3.9205	3.0557	2.7178	2.5443	3.8253
H17	2.7411	2.9749	2.1723	3.3853	1.0959	2.8251	2.1685	3.7886	2.8538	2.6121	3.0411	4.0093	2.6536	4.3062	1.7463	3.9205		2.7178	3.0557	3.8253	2.5443
H18	3.7245	2.7262	3.7534	2.1388	2.9117	1.0965	2.1501	4.5889	4.2525	2.3426	4.1090	3.5614	4.7258	2.4886	3.8034	3.0557	2.7178		3.0468	1.7479	2.4193
H19	3.7245	3.7534	2.7262	2.9117	2.1388	2.1501	1.0965	4.2525	4.5889	4.1090	2.3426	4.7258	3.5614	3.8034	2.4886	2.7178	3.0557	3.0468		2.4193	1.7479
H20	4.3747	3.4810	4.1661	2.1519	3.5050	1.0946	2.1369	4.9714	5.2042	3.6066	4.0527	4.2269	5.2194	2.3703	4.2646	2.5443	3.8253	1.7479	2.4193		2.4409
H21	4.3747	4.1661	3.4810	3.5050	2.1519	2.1369	1.0946	5.2042	4.9714	4.0527	3.6066	5.2194	4.2269	4.2646	2.3703	3.8253	2.5443	2.4193	1.7479	2.4409

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.407	C1	C2	H10	109.466
C1	C2	H12	107.805	C1	C3	C5	116.407
C1	C3	H11	109.466	C1	C3	H13	107.805
C2	C1	C3	116.776	C2	C1	H8	109.104
C2	C1	H9	107.879	C2	C4	C6	113.602
C2	C4	H14	108.507	C2	C4	H16	110.488
C3	C1	H8	107.879	C3	C1	H9	109.104
C3	C5	C7	113.602	C3	C5	H15	108.507
C3	C5	H17	110.488	C4	C2	H10	107.789
C4	C2	H12	109.468	C4	C6	C7	116.333
C4	C6	H18	107.947	C4	C6	H20	109.063
C5	C3	H11	107.789	C5	C3	H13	109.468
C5	C7	C6	116.333	C5	C7	H19	107.947
C5	C7	H21	109.063	C6	C4	H14	107.817
C6	C4	H16	110.294	C6	C7	H19	109.045
C6	C7	H21	108.134	C7	C5	H15	107.817
C7	C5	H17	110.294	C7	C6	H18	109.045
C7	C6	H20	108.134	H8	C1	H9	105.536
H10	C2	H12	105.357	H11	C3	H13	105.357
H14	C4	H16	105.780	H15	C5	H17	105.780
H18	C6	H20	105.824	H19	C7	H21	105.824

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.171
2	C	-0.165
3	C	-0.165
4	C	-0.161
5	C	-0.161
6	C	-0.166
7	C	-0.166
8	H	0.084
9	H	0.084
10	H	0.078
11	H	0.078
12	H	0.086
13	H	0.086
14	H	0.089
15	H	0.089
16	H	0.075
17	H	0.075
18	H	0.079
19	H	0.079
20	H	0.085
21	H	0.085

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

	x	y	z	Total
	0.000	0.000	-0.010	0.010
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.392	-0.167	0.000
y	-0.167	-46.504	0.000
z	0.000	0.000	-46.936

Traceless
	x	y	z
x	0.327	-0.167	0.000
y	-0.167	0.160	0.000
z	0.000	0.000	-0.488

Polar
3z²-r²	-0.975
x²-y²	0.111
xy	-0.167
xz	0.000
yz	0.000

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

	x	y	z
x	10.744	0.449	0.000
y	0.449	12.275	0.000
z	0.000	0.000	12.687

<r²> (average value of r²) Å²

<r²>	227.720
(<r²>)^1/2	15.090

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)