CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-274.933844
Energy at 298.15K	-274.925728
HF Energy	-275.205531
Nuclear repulsion energy	327.972389

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3059	2952	6.17
2	A	3050	2943	32.79
3	A	3044	2937	79.20
4	A	3024	2918	20.52
5	A	3014	2909	2.33
6	A	3011	2906	7.57
7	A	3003	2898	13.22
8	A	1510	1457	0.12
9	A	1493	1441	2.84
10	A	1486	1434	0.00
11	A	1483	1431	0.37
12	A	1401	1352	1.45
13	A	1393	1344	3.42
14	A	1378	1330	2.48
15	A	1315	1269	0.00
16	A	1308	1262	1.52
17	A	1232	1189	0.89
18	A	1217	1174	0.03
19	A	1121	1082	0.03
20	A	1053	1016	0.15
21	A	1017	982	0.01
22	A	959	925	1.39
23	A	852	822	0.52
24	A	830	801	1.05
25	A	735	709	0.02
26	A	518	500	0.22
27	A	391	378	0.00
28	A	308	297	0.00
29	A	171	165	0.01
30	B	3067	2960	127.77
31	B	3056	2949	104.86
32	B	3050	2943	55.95
33	B	3039	2933	9.27
34	B	3016	2911	31.90
35	B	3009	2904	18.95
36	B	3004	2899	19.88
37	B	1503	1450	11.58
38	B	1488	1436	4.23
39	B	1481	1429	0.59
40	B	1400	1351	6.61
41	B	1385	1336	0.06
42	B	1379	1331	1.14
43	B	1358	1311	0.15
44	B	1309	1263	1.40
45	B	1225	1182	0.55
46	B	1206	1164	1.14
47	B	1138	1098	0.12
48	B	1032	996	0.40
49	B	1012	977	0.26
50	B	964	931	1.83
51	B	866	836	0.32
52	B	814	785	2.06
53	B	736	710	1.02
54	B	486	469	0.36
55	B	332	320	0.06
56	B	274	265	0.08
57	B	108	104	0.02

Unscaled Zero Point Vibrational Energy (zpe) 43555.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 42030.8 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 B3LYP/6-31G(2df,p)

A	B	C
0.10348	0.09472	0.05666

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.775
C2	0.706	1.109	0.970
C3	-0.706	-1.109	0.970
C4	0.000	1.580	-0.315
C5	0.000	-1.580	-0.315
C6	0.305	0.704	-1.542
C7	-0.305	-0.704	-1.542
H8	-0.744	0.458	2.439
H9	0.744	-0.458	2.439
H10	1.716	0.775	0.695
H11	-1.716	-0.775	0.695
H12	0.855	1.965	1.639
H13	-0.855	-1.965	1.639
H14	0.332	2.600	-0.540
H15	-0.332	-2.600	-0.540
H16	-1.085	1.647	-0.154
H17	1.085	-1.647	-0.154
H18	1.397	0.622	-1.638
H19	-1.397	-0.622	-1.638
H20	-0.037	1.224	-2.446
H21	0.037	-1.224	-2.446

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		1.5421	1.5421	2.6199	2.6199	3.4048	3.4048	1.0972	1.0972	2.1706	2.1706	2.1473	2.1473	3.4978	3.4978	2.7588	2.7588	3.7399	3.7399	4.3952	4.3952
C2	1.5421		2.6300	1.5395	3.0627	2.5755	3.2587	2.1650	2.1485	1.0979	3.0810	1.0964	3.5123	2.1549	4.1376	2.1819	3.0001	2.7408	3.7709	3.4974	4.1902
C3	1.5421	2.6300		3.0627	1.5395	3.2587	2.5755	2.1485	2.1650	3.0810	1.0979	3.5123	1.0964	4.1376	2.1549	3.0001	2.1819	3.7709	2.7408	4.1902	3.4974
C4	2.6199	1.5395	3.0627		3.1599	1.5383	2.6108	3.0653	3.5056	2.1470	3.0837	2.1669	4.1368	1.0966	4.1996	1.0987	3.4079	2.1493	2.9243	2.1612	3.5221
C5	2.6199	3.0627	1.5395	3.1599		2.6108	1.5383	3.5056	3.0653	3.0837	2.1470	4.1368	2.1669	4.1996	1.0966	3.4079	1.0987	2.9243	2.1493	3.5221	2.1612
C6	3.4048	2.5755	3.2587	1.5383	2.6108		1.5348	4.1243	4.1703	2.6453	3.3578	3.4654	4.3112	2.1447	3.5113	2.1785	2.8391	1.0993	2.1600	1.0973	2.1463
C7	3.4048	3.2587	2.5755	2.6108	1.5383	1.5348		4.1703	4.1243	3.3578	2.6453	4.3112	3.4654	3.5113	2.1447	2.8391	2.1785	2.1600	1.0993	2.1463	1.0973
H8	1.0972	2.1650	2.1485	3.0653	3.5056	4.1243	4.1703		1.7473	3.0320	2.3467	2.3389	2.5539	3.8244	4.2894	2.8731	3.8077	4.6077	4.2675	4.9951	5.2251
H9	1.0972	2.1485	2.1650	3.5056	3.0653	4.1703	4.1243	1.7473		2.3467	3.0320	2.5539	2.3389	4.2894	3.8244	3.8077	2.8731	4.2675	4.6077	5.2251	4.9951
H10	2.1706	1.0979	3.0810	2.1470	3.0837	2.6453	3.3578	3.0320	2.3467		3.7652	1.7452	3.8742	2.6018	4.1370	3.0532	2.6428	2.3590	4.1330	3.6243	4.0841
H11	2.1706	3.0810	1.0979	3.0837	2.1470	3.3578	2.6453	2.3467	3.0320	3.7652		3.8742	1.7452	4.1370	2.6018	2.6428	3.0532	4.1330	2.3590	4.0841	3.6243
H12	2.1473	1.0964	3.5123	2.1669	4.1368	3.4654	4.3112	2.3389	2.5539	1.7452	3.8742		4.2860	2.3293	5.1962	2.6608	4.0386	3.5819	4.7434	4.2461	5.2462
H13	2.1473	3.5123	1.0964	4.1368	2.1669	4.3112	3.4654	2.5539	2.3389	3.8742	1.7452	4.2860		5.1962	2.3293	4.0386	2.6608	4.7434	3.5819	5.2462	4.2461
H14	3.4978	2.1549	4.1376	1.0966	4.1996	2.1447	3.5113	3.8244	4.2894	2.6018	4.1370	2.3293	5.1962		5.2430	1.7513	4.3304	2.5002	3.8183	2.3796	4.2829
H15	3.4978	4.1376	2.1549	4.1996	1.0966	3.5113	2.1447	4.2894	3.8244	4.1370	2.6018	5.1962	2.3293	5.2430		4.3304	1.7513	3.8183	2.5002	4.2829	2.3796
H16	2.7588	2.1819	3.0001	1.0987	3.4079	2.1785	2.8391	2.8731	3.8077	3.0532	2.6428	2.6608	4.0386	1.7513	4.3304		3.9438	3.0676	2.7286	2.5553	3.8406
H17	2.7588	3.0001	2.1819	3.4079	1.0987	2.8391	2.1785	3.8077	2.8731	2.6428	3.0532	4.0386	2.6608	4.3304	1.7513	3.9438		2.7286	3.0676	3.8406	2.5553
H18	3.7399	2.7408	3.7709	2.1493	2.9243	1.0993	2.1600	4.6077	4.2675	2.3590	4.1330	3.5819	4.7434	2.5002	3.8183	3.0676	2.7286		3.0588	1.7526	2.4315
H19	3.7399	3.7709	2.7408	2.9243	2.1493	2.1600	1.0993	4.2675	4.6077	4.1330	2.3590	4.7434	3.5819	3.8183	2.5002	2.7286	3.0676	3.0588		2.4315	1.7526
H20	4.3952	3.4974	4.1902	2.1612	3.5221	1.0973	2.1463	4.9951	5.2251	3.6243	4.0841	4.2461	5.2462	2.3796	4.2829	2.5553	3.8406	1.7526	2.4315		2.4488
H21	4.3952	4.1902	3.4974	3.5221	2.1612	2.1463	1.0973	5.2251	4.9951	4.0841	3.6243	5.2462	4.2461	4.2829	2.3796	3.8406	2.5553	2.4315	1.7526	2.4488

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.174	C1	C2	H10	109.728
C1	C2	H12	107.548	C1	C3	C5	116.174
C1	C3	H11	109.728	C1	C3	H13	107.548
C2	C1	C3	117.066	C2	C1	H8	108.970
C2	C1	H9	107.872	C2	C4	C6	113.725
C2	C4	H14	108.903	C2	C4	H16	110.287
C3	C1	H8	107.872	C3	C1	H9	108.970
C3	C5	C7	113.725	C3	C5	H15	108.903
C3	C5	H17	110.287	C4	C2	H10	107.979
C4	C2	H12	109.734	C4	C6	C7	115.736
C4	C6	H18	108.751	C4	C6	H20	109.850
C5	C3	H11	107.979	C5	C3	H13	109.734
C5	C7	C6	115.736	C5	C7	H19	108.751
C5	C7	H21	109.850	C6	C4	H14	107.819
C6	C4	H16	110.194	C6	C7	H19	108.246
C6	C7	H21	107.400	C7	C5	H15	107.819
C7	C5	H17	110.194	C7	C6	H18	108.246
C7	C6	H20	107.400	H8	C1	H9	105.495
H10	C2	H12	105.126	H11	C3	H13	105.126
H14	C4	H16	105.547	H15	C5	H17	105.547
H18	C6	H20	106.459	H19	C7	H21	106.459

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.183
2	C	-0.178
3	C	-0.178
4	C	-0.181
5	C	-0.181
6	C	-0.175
7	C	-0.175
8	H	0.092
9	H	0.092
10	H	0.091
11	H	0.091
12	H	0.088
13	H	0.088
14	H	0.089
15	H	0.089
16	H	0.089
17	H	0.089
18	H	0.089
19	H	0.089
20	H	0.087
21	H	0.087

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	-0.002	0.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	229.820
(<r²>)^1/2	15.160

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: G4

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: G4

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)