CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-275.013096
Energy at 298.15K	-275.029893
HF Energy	-275.013096
Nuclear repulsion energy	330.512589

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3110	2970	5.12
2	A	3100	2960	35.68
3	A	3094	2954	72.98
4	A	3065	2927	24.46
5	A	3057	2919	0.39
6	A	3054	2916	7.44
7	A	3048	2910	15.94
8	A	1538	1468	0.26
9	A	1523	1454	4.00
10	A	1516	1447	1.04
11	A	1507	1439	0.36
12	A	1420	1356	0.08
13	A	1414	1350	1.51
14	A	1391	1329	2.54
15	A	1330	1270	0.01
16	A	1320	1260	1.70
17	A	1245	1188	0.53
18	A	1233	1177	0.16
19	A	1145	1093	0.08
20	A	1066	1018	0.47
21	A	1042	995	0.01
22	A	973	929	1.74
23	A	864	824	0.00
24	A	852	814	1.94
25	A	758	723	0.06
26	A	512	489	0.24
27	A	396	378	0.00
28	A	312	298	0.00
29	A	177	169	0.02
30	B	3116	2975	105.77
31	B	3106	2966	112.51
32	B	3101	2961	46.69
33	B	3092	2953	9.19
34	B	3058	2920	55.63
35	B	3051	2913	13.55
36	B	3048	2910	25.05
37	B	1531	1462	19.15
38	B	1517	1448	9.45
39	B	1506	1438	0.29
40	B	1416	1352	2.09
41	B	1406	1342	0.16
42	B	1398	1335	1.87
43	B	1364	1302	0.14
44	B	1322	1262	1.46
45	B	1242	1186	0.46
46	B	1219	1164	1.24
47	B	1159	1106	0.38
48	B	1045	997	0.38
49	B	1034	987	0.66
50	B	977	933	1.88
51	B	882	842	0.37
52	B	829	791	2.63
53	B	738	704	1.68
54	B	489	467	0.14
55	B	341	325	0.05
56	B	269	257	0.08
57	B	133	127	0.03

Unscaled Zero Point Vibrational Energy (zpe) 44223.2 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 42224.3 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 B1B95/6-31G**

A	B	C
0.10626	0.09555	0.05801

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.771
C2	0.727	1.071	0.955
C3	-0.727	-1.071	0.955
C4	0.000	1.555	-0.302
C5	0.000	-1.555	-0.302
C6	0.298	0.702	-1.535
C7	-0.298	-0.702	-1.535
H8	-0.730	0.481	2.432
H9	0.730	-0.481	2.432
H10	1.709	0.689	0.648
H11	-1.709	-0.689	0.648
H12	0.936	1.919	1.615
H13	-0.936	-1.919	1.615
H14	0.313	2.582	-0.519
H15	-0.313	-2.582	-0.519
H16	-1.082	1.601	-0.125
H17	1.082	-1.601	-0.125
H18	1.388	0.628	-1.638
H19	-1.388	-0.628	-1.638
H20	-0.055	1.225	-2.431
H21	0.055	-1.225	-2.431

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		1.5300	1.5300	2.5916	2.5916	3.3927	3.3927	1.0957	1.0957	2.1578	2.1578	2.1411	2.1411	3.4651	3.4651	2.7068	2.7068	3.7344	3.7344	4.3771	4.3771
C2	1.5300		2.5888	1.5313	3.0008	2.5537	3.2239	2.1569	2.1419	1.0970	3.0209	1.0948	3.4845	2.1513	4.0738	2.1730	2.9031	2.7128	3.7535	3.4787	4.1456
C3	1.5300	2.5888		3.0008	1.5313	3.2239	2.5537	2.1419	2.1569	3.0209	1.0970	3.4845	1.0948	4.0738	2.1513	2.9031	2.1730	3.7535	2.7128	4.1456	3.4787
C4	2.5916	1.5313	3.0008		3.1104	1.5287	2.5888	3.0270	3.4861	2.1385	2.9763	2.1640	4.0770	1.0949	4.1544	1.0976	3.3409	2.1383	2.9120	2.1550	3.5017
C5	2.5916	3.0008	1.5313	3.1104		2.5888	1.5287	3.4861	3.0270	2.9763	2.1385	4.0770	2.1640	4.1544	1.0949	3.3409	1.0976	2.9120	2.1383	3.5017	2.1550
C6	3.3927	2.5537	3.2239	1.5287	2.5888		1.5247	4.1038	4.1619	2.5991	3.2749	3.4365	4.2793	2.1370	3.4909	2.1683	2.8116	1.0979	2.1500	1.0958	2.1384
C7	3.3927	3.2239	2.5537	2.5888	1.5287	1.5247		4.1619	4.1038	3.2749	2.5991	4.2793	3.4365	3.4909	2.1370	2.8116	2.1683	2.1500	1.0979	2.1384	1.0958
H8	1.0957	2.1569	2.1419	3.0270	3.4861	4.1038	4.1619		1.7475	3.0287	2.3474	2.3478	2.5438	3.7696	4.2733	2.8134	3.7619	4.5908	4.2698	4.9656	5.2127
H9	1.0957	2.1419	2.1569	3.4861	3.0270	4.1619	4.1038	1.7475		2.3474	3.0287	2.5438	2.3478	4.2733	3.7696	3.7619	2.8134	4.2698	4.5908	5.2127	4.9656
H10	2.1578	1.0970	3.0209	2.1385	2.9763	2.5991	3.2749	3.0287	2.3474		3.6849	1.7452	3.8383	2.6254	4.0182	3.0361	2.4962	2.3093	4.0686	3.5884	3.9844
H11	2.1578	3.0209	1.0970	2.9763	2.1385	3.2749	2.5991	2.3474	3.0287	3.6849		3.8383	1.7452	4.0182	2.6254	2.4962	3.0361	4.0686	2.3093	3.9844	3.5884
H12	2.1411	1.0948	3.4845	2.1640	4.0770	3.4365	4.2793	2.3478	2.5438	1.7452	3.8383		4.2708	2.3193	5.1353	2.6833	3.9289	3.5290	4.7407	4.2227	5.1988
H13	2.1411	3.4845	1.0948	4.0770	2.1640	4.2793	3.4365	2.5438	2.3478	3.8383	1.7452	4.2708		5.1353	2.3193	3.9289	2.6833	4.7407	3.5290	5.1988	4.2227
H14	3.4651	2.1513	4.0738	1.0949	4.1544	2.1370	3.4909	3.7696	4.2733	2.6254	4.0182	2.3193	5.1353		5.2013	1.7506	4.2708	2.4953	3.8014	2.3733	4.2674
H15	3.4651	4.0738	2.1513	4.1544	1.0949	3.4909	2.1370	4.2733	3.7696	4.0182	2.6254	5.1353	2.3193	5.2013		4.2708	1.7506	3.8014	2.4953	4.2674	2.3733
H16	2.7068	2.1730	2.9031	1.0976	3.3409	2.1683	2.8116	2.8134	3.7619	3.0361	2.4962	2.6833	3.9289	1.7506	4.2708		3.8643	3.0563	2.7115	2.5525	3.8202
H17	2.7068	2.9031	2.1730	3.3409	1.0976	2.8116	2.1683	3.7619	2.8134	2.4962	3.0361	3.9289	2.6833	4.2708	1.7506	3.8643		2.7115	3.0563	3.8202	2.5525
H18	3.7344	2.7128	3.7535	2.1383	2.9120	1.0979	2.1500	4.5908	4.2698	2.3093	4.0686	3.5290	4.7407	2.4953	3.8014	3.0563	2.7115		3.0477	1.7514	2.4164
H19	3.7344	3.7535	2.7128	2.9120	2.1383	2.1500	1.0979	4.2698	4.5908	4.0686	2.3093	4.7407	3.5290	3.8014	2.4953	2.7115	3.0563	3.0477		2.4164	1.7514
H20	4.3771	3.4787	4.1456	2.1550	3.5017	1.0958	2.1384	4.9656	5.2127	3.5884	3.9844	4.2227	5.1988	2.3733	4.2674	2.5525	3.8202	1.7514	2.4164		2.4517
H21	4.3771	4.1456	3.4787	3.5017	2.1550	2.1384	1.0958	5.2127	4.9656	3.9844	3.5884	5.1988	4.2227	4.2674	2.3733	3.8202	2.5525	2.4164	1.7514	2.4517

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.681	C1	C2	H10	109.342
C1	C2	H12	108.173	C1	C3	C5	115.681
C1	C3	H11	109.342	C1	C3	H13	108.173
C2	C1	C3	115.559	C2	C1	H8	109.346
C2	C1	H9	108.187	C2	C4	C6	113.138
C2	C4	H14	108.874	C2	C4	H16	110.409
C3	C1	H8	108.187	C3	C1	H9	109.346
C3	C5	C7	113.138	C3	C5	H15	108.874
C3	C5	H17	110.409	C4	C2	H10	107.759
C4	C2	H12	109.867	C4	C6	C7	115.961
C4	C6	H18	107.877	C4	C6	H20	109.283
C5	C3	H11	107.759	C5	C3	H13	109.867
C5	C7	C6	115.961	C5	C7	H19	107.877
C5	C7	H21	109.283	C6	C4	H14	107.944
C6	C4	H16	110.222	C6	C7	H19	109.049
C6	C7	H21	108.267	C7	C5	H15	107.944
C7	C5	H17	110.222	C7	C6	H18	109.049
C7	C6	H20	108.267	H8	C1	H9	105.779
H10	C2	H12	105.549	H11	C3	H13	105.549
H14	C4	H16	105.961	H15	C5	H17	105.961
H18	C6	H20	105.953	H19	C7	H21	105.953

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.301
2	C	-0.308
3	C	-0.308
4	C	-0.302
5	C	-0.302
6	C	-0.301
7	C	-0.301
8	H	0.152
9	H	0.152
10	H	0.150
11	H	0.150
12	H	0.155
13	H	0.155
14	H	0.154
15	H	0.154
16	H	0.150
17	H	0.150
18	H	0.148
19	H	0.148
20	H	0.152
21	H	0.152

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	-0.001	0.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.896	-0.083	0.000
y	-0.083	-45.830	0.000
z	0.000	0.000	-46.204

Traceless
	x	y	z
x	0.121	-0.083	0.000
y	-0.083	0.220	0.000
z	0.000	0.000	-0.341

Polar
3z²-r²	-0.682
x²-y²	-0.066
xy	-0.083
xz	0.000
yz	0.000

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

	x	y	z
x	9.557	0.360	0.000
y	0.360	10.816	0.000
z	0.000	0.000	11.144

<r²> (average value of r²) Å²

<r²>	225.672
(<r²>)^1/2	15.022

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: B1B95/6-31G**

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 C7H14 (cycloheptane)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)