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	-274.949667
Energy at 298.15K	-274.966649
HF Energy	-274.949667
Nuclear repulsion energy	329.937924

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	3107	2963	4.23
2	A	3097	2953	24.65
3	A	3090	2947	93.15
4	A	3059	2917	24.51
5	A	3052	2911	1.26
6	A	3046	2905	7.65
7	A	3042	2901	18.78
8	A	1559	1487	0.70
9	A	1542	1471	3.23
10	A	1539	1467	1.65
11	A	1534	1463	3.57
12	A	1424	1358	0.29
13	A	1421	1356	0.46
14	A	1398	1334	0.00
15	A	1340	1278	0.15
16	A	1334	1272	1.01
17	A	1259	1201	0.21
18	A	1248	1190	0.03
19	A	1166	1112	0.06
20	A	1088	1038	1.23
21	A	1053	1004	0.12
22	A	995	949	2.10
23	A	878	838	0.80
24	A	860	821	1.82
25	A	762	727	0.03
26	A	528	504	0.24
27	A	405	386	0.01
28	A	322	308	0.00
29	A	190	182	0.02
30	B	3115	2971	127.44
31	B	3104	2960	93.86
32	B	3098	2954	66.53
33	B	3088	2945	11.36
34	B	3051	2910	49.19
35	B	3045	2904	18.84
36	B	3040	2900	27.86
37	B	1561	1489	25.73
38	B	1537	1466	10.77
39	B	1531	1460	2.25
40	B	1433	1366	0.92
41	B	1414	1349	0.11
42	B	1403	1338	0.13
43	B	1395	1330	0.37
44	B	1335	1274	0.75
45	B	1252	1194	0.60
46	B	1240	1182	0.89
47	B	1179	1125	0.25
48	B	1064	1015	0.72
49	B	1049	1000	0.58
50	B	997	951	2.73
51	B	894	852	0.64
52	B	839	801	3.89
53	B	764	729	2.20
54	B	504	480	0.27
55	B	350	334	0.08
56	B	274	262	0.13
57	B	157	149	0.01

Unscaled Zero Point Vibrational Energy (zpe) 44526.7 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 42465.1 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
0.10619	0.09494	0.05789

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	1.778
C2	0.737	1.066	0.956
C3	-0.737	-1.066	0.956
C4	0.000	1.554	-0.301
C5	0.000	-1.554	-0.301
C6	0.302	0.703	-1.541
C7	-0.302	-0.703	-1.541
H8	-0.726	0.489	2.438
H9	0.726	-0.489	2.438
H10	1.712	0.672	0.641
H11	-1.712	-0.672	0.641
H12	0.956	1.915	1.612
H13	-0.956	-1.915	1.612
H14	0.304	2.585	-0.514
H15	-0.304	-2.585	-0.514
H16	-1.082	1.586	-0.120
H17	1.082	-1.586	-0.120
H18	1.394	0.623	-1.638
H19	-1.394	-0.623	-1.638
H20	-0.047	1.229	-2.437
H21	0.047	-1.229	-2.437

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		1.5349	1.5349	2.5956	2.5956	3.4059	3.4059	1.0965	1.0965	2.1626	2.1626	2.1470	2.1470	3.4679	3.4679	2.7001	2.7001	3.7420	3.7420	4.3908	4.3908
C2	1.5349		2.5920	1.5364	2.9977	2.5600	3.2313	2.1614	2.1483	1.0977	3.0200	1.0956	3.4908	2.1572	4.0708	2.1768	2.8829	2.7121	3.7580	3.4858	4.1537
C3	1.5349	2.5920		2.9977	1.5364	3.2313	2.5600	2.1483	2.1614	3.0200	1.0977	3.4908	1.0956	4.0708	2.1572	2.8829	2.1768	3.7580	2.7121	4.1537	3.4858
C4	2.5956	1.5364	2.9977		3.1080	1.5341	2.5926	3.0270	3.4933	2.1441	2.9625	2.1692	4.0755	1.0957	4.1555	1.0979	3.3267	2.1441	2.9106	2.1609	3.5087
C5	2.5956	2.9977	1.5364	3.1080		2.5926	1.5341	3.4933	3.0270	2.9625	2.1441	4.0755	2.1692	4.1555	1.0957	3.3267	1.0979	2.9106	2.1441	3.5087	2.1609
C6	3.4059	2.5600	3.2313	1.5341	2.5926		1.5300	4.1151	4.1749	2.5982	3.2728	3.4409	4.2871	2.1443	3.4974	2.1720	2.8049	1.0985	2.1551	1.0965	2.1449
C7	3.4059	3.2313	2.5600	2.5926	1.5341	1.5300		4.1749	4.1151	3.2728	2.5982	4.2871	3.4409	3.4974	2.1443	2.8049	2.1720	2.1551	1.0985	2.1449	1.0965
H8	1.0965	2.1614	2.1483	3.0270	3.4933	4.1151	4.1749		1.7516	3.0347	2.3556	2.3551	2.5524	3.7637	4.2824	2.8058	3.7579	4.5965	4.2775	4.9771	5.2263
H9	1.0965	2.1483	2.1614	3.4933	3.0270	4.1749	4.1151	1.7516		2.3556	3.0347	2.5524	2.3551	4.2824	3.7637	3.7579	2.8058	4.2775	4.5965	5.2263	4.9771
H10	2.1626	1.0977	3.0200	2.1441	2.9625	2.5982	3.2728	3.0347	2.3556		3.6793	1.7492	3.8418	2.6410	4.0012	3.0374	2.4654	2.3022	4.0648	3.5889	3.9829
H11	2.1626	3.0200	1.0977	2.9625	2.1441	3.2728	2.5982	2.3556	3.0347	3.6793		3.8418	1.7492	4.0012	2.6410	2.4654	3.0374	4.0648	2.3022	3.9829	3.5889
H12	2.1470	1.0956	3.4908	2.1692	4.0755	3.4409	4.2871	2.3551	2.5524	1.7492	3.8418		4.2812	2.3224	5.1341	2.6953	3.9087	3.5252	4.7468	4.2276	5.2067
H13	2.1470	3.4908	1.0956	4.0755	2.1692	4.2871	3.4409	2.5524	2.3551	3.8418	1.7492	4.2812		5.1341	2.3224	3.9087	2.6953	4.7468	3.5252	5.2067	4.2276
H14	3.4679	2.1572	4.0708	1.0957	4.1555	2.1443	3.4974	3.7637	4.2824	2.6410	4.0012	2.3224	5.1341		5.2056	1.7534	4.2616	2.5100	3.8001	2.3791	4.2795
H15	3.4679	4.0708	2.1572	4.1555	1.0957	3.4974	2.1443	4.2824	3.7637	4.0012	2.6410	5.1341	2.3224	5.2056		4.2616	1.7534	3.8001	2.5100	4.2795	2.3791
H16	2.7001	2.1768	2.8829	1.0979	3.3267	2.1720	2.8049	2.8058	3.7579	3.0374	2.4654	2.6953	3.9087	1.7534	4.2616		3.8410	3.0601	2.6992	2.5627	3.8174
H17	2.7001	2.8829	2.1768	3.3267	1.0979	2.8049	2.1720	3.7579	2.8058	2.4654	3.0374	3.9087	2.6953	4.2616	1.7534	3.8410		2.6992	3.0601	3.8174	2.5627
H18	3.7420	2.7121	3.7580	2.1441	2.9106	1.0985	2.1551	4.5965	4.2775	2.3022	4.0648	3.5252	4.7468	2.5100	3.8001	3.0601	2.6992		3.0535	1.7553	2.4256
H19	3.7420	3.7580	2.7121	2.9106	2.1441	2.1551	1.0985	4.2775	4.5965	4.0648	2.3022	4.7468	3.5252	3.8001	2.5100	2.6992	3.0601	3.0535		2.4256	1.7553
H20	4.3908	3.4858	4.1537	2.1609	3.5087	1.0965	2.1449	4.9771	5.2263	3.5889	3.9829	4.2276	5.2067	2.3791	4.2795	2.5627	3.8174	1.7553	2.4256		2.4605
H21	4.3908	4.1537	3.4858	3.5087	2.1609	2.1449	1.0965	5.2263	4.9771	3.9829	3.5889	5.2067	4.2276	4.2795	2.3791	3.8174	2.5627	2.4256	1.7553	2.4605

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.367	C1	C2	H10	109.337
C1	C2	H12	108.250	C1	C3	C5	115.367
C1	C3	H11	109.337	C1	C3	H13	108.250
C2	C1	C3	115.203	C2	C1	H8	109.319
C2	C1	H9	108.299	C2	C4	C6	112.966
C2	C4	H14	108.932	C2	C4	H16	110.333
C3	C1	H8	108.299	C3	C1	H9	109.319
C3	C5	C7	112.966	C3	C5	H15	108.932
C3	C5	H17	110.333	C4	C2	H10	107.810
C4	C2	H12	109.872	C4	C6	C7	115.583
C4	C6	H18	107.914	C4	C6	H20	109.333
C5	C3	H11	107.810	C5	C3	H13	109.872
C5	C7	C6	115.583	C5	C7	H19	107.914
C5	C7	H21	109.333	C6	C4	H14	108.095
C6	C4	H16	110.122	C6	C7	H19	109.046
C6	C7	H21	108.373	C7	C5	H15	108.095
C7	C5	H17	110.122	C7	C6	H18	109.046
C7	C6	H20	108.373	H8	C1	H9	106.015
H10	C2	H12	105.783	H11	C3	H13	105.783
H14	C4	H16	106.129	H15	C5	H17	106.129
H18	C6	H20	106.192	H19	C7	H21	106.192

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.293
2	C	-0.295
3	C	-0.295
4	C	-0.293
5	C	-0.293
6	C	-0.291
7	C	-0.291
8	H	0.148
9	H	0.148
10	H	0.145
11	H	0.145
12	H	0.149
13	H	0.149
14	H	0.149
15	H	0.149
16	H	0.145
17	H	0.145
18	H	0.144
19	H	0.144
20	H	0.146
21	H	0.146

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	-46.168	-0.047	0.000
y	-0.047	-46.000	0.000
z	0.000	0.000	-46.326

Traceless
	x	y	z
x	-0.005	-0.047	0.000
y	-0.047	0.246	0.000
z	0.000	0.000	-0.242

Polar
3z²-r²	-0.483
x²-y²	-0.167
xy	-0.047
xz	0.000
yz	0.000

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

	x	y	z
x	9.513	0.336	0.000
y	0.336	10.698	0.000
z	0.000	0.000	10.995

<r²> (average value of r²) Å²

<r²>	226.284
(<r²>)^1/2	15.043

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)