CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-273.524732
Energy at 298.15K	-273.541520
HF Energy	-273.524732
Nuclear repulsion energy	330.550145

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	2980	1.14
2	A	3108	2974	19.56
3	A	3096	2962	69.25
4	A	3072	2939	16.22
5	A	3068	2935	1.59
6	A	3060	2928	4.18
7	A	3054	2922	15.51
8	A	1558	1491	0.84
9	A	1547	1480	7.94
10	A	1537	1471	0.72
11	A	1537	1470	1.08
12	A	1420	1358	0.00
13	A	1416	1355	0.02
14	A	1393	1333	0.28
15	A	1351	1292	0.36
16	A	1340	1282	0.52
17	A	1262	1207	0.00
18	A	1253	1199	0.18
19	A	1135	1085	0.08
20	A	1078	1032	2.34
21	A	1029	985	0.19
22	A	986	943	2.40
23	A	867	830	0.83
24	A	846	810	2.38
25	A	748	715	0.01
26	A	513	491	0.48
27	A	411	394	0.01
28	A	296	283	0.03
29	A	156	149	0.02
30	B	3125	2989	89.65
31	B	3115	2980	62.90
32	B	3106	2971	42.82
33	B	3096	2962	11.38
34	B	3066	2934	29.96
35	B	3061	2929	22.72
36	B	3052	2920	17.96
37	B	1559	1492	37.01
38	B	1536	1469	1.95
39	B	1533	1466	11.58
40	B	1431	1369	0.23
41	B	1411	1350	0.05
42	B	1392	1331	0.03
43	B	1387	1327	0.46
44	B	1348	1290	0.35
45	B	1256	1202	0.83
46	B	1237	1184	0.70
47	B	1147	1098	0.11
48	B	1067	1021	1.13
49	B	1027	983	0.84
50	B	982	940	2.54
51	B	883	845	1.15
52	B	823	787	5.43
53	B	753	720	3.58
54	B	494	472	0.44
55	B	332	317	0.13
56	B	268	256	0.39
57	B	129	124	0.02

Unscaled Zero Point Vibrational Energy (zpe) 44432.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 42508.9 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 B1B95/3-21G

A	B	C
0.10751	0.09463	0.05859

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.785
C2	0.770	1.033	0.945
C3	-0.770	-1.033	0.945
C4	0.000	1.540	-0.291
C5	0.000	-1.540	-0.291
C6	0.309	0.702	-1.544
C7	-0.309	-0.702	-1.544
H8	-0.710	0.521	2.437
H9	0.710	-0.521	2.437
H10	1.714	0.595	0.602
H11	-1.714	-0.595	0.602
H12	1.035	1.876	1.593
H13	-1.035	-1.876	1.593
H14	0.292	2.576	-0.493
H15	-0.292	-2.576	-0.493
H16	-1.079	1.542	-0.094
H17	1.079	-1.542	-0.094
H18	1.399	0.613	-1.630
H19	-1.399	-0.613	-1.630
H20	-0.041	1.235	-2.435
H21	0.041	-1.235	-2.435

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		1.5378	1.5378	2.5850	2.5850	3.4160	3.4160	1.0957	1.0957	2.1663	2.1663	2.1509	2.1509	3.4517	3.4517	2.6594	2.6594	3.7416	3.7416	4.3974	4.3974
C2	1.5378		2.5765	1.5422	2.9567	2.5528	3.2199	2.1629	2.1546	1.0965	2.9897	1.0953	3.4837	2.1635	4.0278	2.1809	2.7938	2.6844	3.7483	3.4823	4.1354
C3	1.5378	2.5765		2.9567	1.5422	3.2199	2.5528	2.1546	2.1629	2.9897	1.0965	3.4837	1.0953	4.0278	2.1635	2.7938	2.1809	3.7483	2.6844	4.1354	3.4823
C4	2.5850	1.5422	2.9567		3.0804	1.5388	2.5866	2.9976	3.4919	2.1518	2.8799	2.1754	4.0358	1.0953	4.1319	1.0965	3.2713	2.1474	2.8965	2.1663	3.5071
C5	2.5850	2.9567	1.5422	3.0804		2.5866	1.5388	3.4919	2.9976	2.8799	2.1518	4.0358	2.1754	4.1319	1.0953	3.2713	1.0965	2.8965	2.1474	3.5071	2.1663
C6	3.4160	2.5528	3.2199	1.5388	2.5866		1.5335	4.1131	4.1834	2.5669	3.2215	3.4267	4.2763	2.1490	3.4942	2.1756	2.7797	1.0973	2.1578	1.0962	2.1486
C7	3.4160	3.2199	2.5528	2.5866	1.5388	1.5335		4.1834	4.1131	3.2215	2.5669	4.2763	3.4267	3.4942	2.1490	2.7797	2.1756	2.1578	1.0973	2.1486	1.0962
H8	1.0957	2.1629	2.1546	2.9976	3.4919	4.1131	4.1834		1.7615	3.0418	2.3706	2.3654	2.5613	3.7171	4.2841	2.7541	3.7230	4.5828	4.2782	4.9695	5.2330
H9	1.0957	2.1546	2.1629	3.4919	2.9976	4.1834	4.1131	1.7615		2.3706	3.0418	2.5613	2.3654	4.2841	3.7171	3.7230	2.7541	4.2782	4.5828	5.2330	4.9695
H10	2.1663	1.0965	2.9897	2.1518	2.8799	2.5669	3.2215	3.0418	2.3706		3.6292	1.7562	3.8267	2.6742	3.9088	3.0303	2.3352	2.2542	4.0171	3.5658	3.9204
H11	2.1663	2.9897	1.0965	2.8799	2.1518	3.2215	2.5669	2.3706	3.0418	3.6292		3.8267	1.7562	3.9088	2.6742	2.3352	3.0303	4.0171	2.2542	3.9204	3.5658
H12	2.1509	1.0953	3.4837	2.1754	4.0358	3.4267	4.2763	2.3654	2.5613	1.7562	3.8267		4.2845	2.3229	5.0924	2.7249	3.8114	3.4805	4.7445	4.2182	5.1852
H13	2.1509	3.4837	1.0953	4.0358	2.1754	4.2763	3.4267	2.5613	2.3654	3.8267	1.7562	4.2845		5.0924	2.3229	3.8114	2.7249	4.7445	3.4805	5.1852	4.2182
H14	3.4517	2.1635	4.0278	1.0953	4.1319	2.1490	3.4942	3.7171	4.2841	2.6742	3.9088	2.3229	5.0924		5.1857	1.7627	4.2118	2.5246	3.7851	2.3836	4.2847
H15	3.4517	4.0278	2.1635	4.1319	1.0953	3.4942	2.1490	4.2841	3.7171	3.9088	2.6742	5.0924	2.3229	5.1857		4.2118	1.7627	3.7851	2.5246	4.2847	2.3836
H16	2.6594	2.1809	2.7938	1.0965	3.2713	2.1756	2.7797	2.7541	3.7230	3.0303	2.3352	2.7249	3.8114	1.7627	4.2118		3.7635	3.0599	2.6660	2.5790	3.8006
H17	2.6594	2.7938	2.1809	3.2713	1.0965	2.7797	2.1756	3.7230	2.7541	2.3352	3.0303	3.8114	2.7249	4.2118	1.7627	3.7635		2.6660	3.0599	3.8006	2.5790
H18	3.7416	2.6844	3.7483	2.1474	2.8965	1.0973	2.1578	4.5828	4.2782	2.2542	4.0171	3.4805	4.7445	2.5246	3.7851	3.0599	2.6660		3.0559	1.7633	2.4307
H19	3.7416	3.7483	2.6844	2.8965	2.1474	2.1578	1.0973	4.2782	4.5828	4.0171	2.2542	4.7445	3.4805	3.7851	2.5246	2.6660	3.0599	3.0559		2.4307	1.7633
H20	4.3974	3.4823	4.1354	2.1663	3.5071	1.0962	2.1486	4.9695	5.2330	3.5658	3.9204	4.2182	5.1852	2.3836	4.2847	2.5790	3.8006	1.7633	2.4307		2.4709
H21	4.3974	4.1354	3.4823	3.5071	2.1663	2.1486	1.0962	5.2330	4.9695	3.9204	3.5658	5.1852	4.2182	4.2847	2.3836	3.8006	2.5790	2.4307	1.7633	2.4709

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.132	C1	C2	H10	109.501
C1	C2	H12	108.373	C1	C3	C5	114.132
C1	C3	H11	109.501	C1	C3	H13	108.373
C2	C1	C3	113.798	C2	C1	H8	109.284
C2	C1	H9	108.634	C2	C4	C6	111.903
C2	C4	H14	109.050	C2	C4	H16	110.344
C3	C1	H8	108.634	C3	C1	H9	109.284
C3	C5	C7	111.903	C3	C5	H15	109.050
C3	C5	H17	110.344	C4	C2	H10	108.080
C4	C2	H12	109.981	C4	C6	C7	114.688
C4	C6	H18	107.922	C4	C6	H20	109.442
C5	C3	H11	108.080	C5	C3	H13	109.981
C5	C7	C6	114.688	C5	C7	H19	107.922
C5	C7	H21	109.442	C6	C4	H14	108.159
C6	C4	H16	110.158	C6	C7	H19	109.086
C6	C7	H21	108.434	C7	C5	H15	108.159
C7	C5	H17	110.158	C7	C6	H18	109.086
C7	C6	H20	108.434	H8	C1	H9	106.989
H10	C2	H12	106.503	H11	C3	H13	106.503
H14	C4	H16	107.074	H15	C5	H17	107.074
H18	C6	H20	107.003	H19	C7	H21	107.003

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.407
2	C	-0.414
3	C	-0.414
4	C	-0.419
5	C	-0.419
6	C	-0.403
7	C	-0.403
8	H	0.206
9	H	0.206
10	H	0.203
11	H	0.203
12	H	0.210
13	H	0.210
14	H	0.210
15	H	0.210
16	H	0.203
17	H	0.203
18	H	0.201
19	H	0.201
20	H	0.206
21	H	0.206

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	-0.004	0.004
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.149	-0.049	0.000
y	-0.049	-46.009	0.000
z	0.000	0.000	-46.377

Traceless
	x	y	z
x	0.045	-0.049	0.000
y	-0.049	0.254	0.000
z	0.000	0.000	-0.298

Polar
3z²-r²	-0.597
x²-y²	-0.139
xy	-0.049
xz	0.000
yz	0.000

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

	x	y	z
x	9.045	0.358	0.000
y	0.358	10.257	0.000
z	0.000	0.000	10.588

<r²> (average value of r²) Å²

<r²>	224.654
(<r²>)^1/2	14.988

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)