CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-274.567516
Energy at 298.15K	-274.559422
HF Energy	-273.227824
Nuclear repulsion energy	328.781834

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3222	7.11
2	A	3212	3212	49.22
3	A	3205	3205	110.26
4	A	3191	3191	25.64
5	A	3176	3176	6.98
6	A	3169	3169	23.74
7	A	3168	3168	0.28
8	A	1654	1654	0.16
9	A	1638	1638	2.71
10	A	1626	1626	0.07
11	A	1623	1623	0.05
12	A	1542	1542	0.56
13	A	1535	1535	0.78
14	A	1509	1509	4.58
15	A	1429	1429	0.12
16	A	1419	1419	1.96
17	A	1341	1341	0.72
18	A	1328	1328	0.38
19	A	1195	1195	0.01
20	A	1138	1138	0.18
21	A	1085	1085	0.01
22	A	1042	1042	1.43
23	A	920	920	0.48
24	A	883	883	0.83
25	A	778	778	0.01
26	A	556	556	0.10
27	A	416	416	0.00
28	A	330	330	0.00
29	A	178	178	0.00
30	B	3232	3232	200.92
31	B	3218	3218	144.35
32	B	3212	3212	80.94
33	B	3199	3199	12.07
34	B	3177	3177	28.19
35	B	3173	3173	29.01
36	B	3164	3164	20.95
37	B	1644	1644	11.96
38	B	1631	1631	4.32
39	B	1622	1622	0.75
40	B	1531	1531	0.83
41	B	1526	1526	1.62
42	B	1516	1516	3.01
43	B	1479	1479	0.14
44	B	1420	1420	1.22
45	B	1341	1341	0.79
46	B	1309	1309	1.53
47	B	1216	1216	0.06
48	B	1113	1113	0.43
49	B	1079	1079	0.34
50	B	1046	1046	2.40
51	B	933	933	0.37
52	B	868	868	1.65
53	B	795	795	0.89
54	B	525	525	0.23
55	B	354	354	0.02
56	B	294	294	0.02
57	B	128	128	0.02

Unscaled Zero Point Vibrational Energy (zpe) 46627.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 46627.5 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 CBS-Q

A	B	C
0.10487	0.09476	0.05737

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

Geometric Data calculated at CBS-Q

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.777
C2	0.710	1.101	0.971
C3	-0.710	-1.101	0.971
C4	0.000	1.567	-0.315
C5	0.000	-1.567	-0.315
C6	0.310	0.699	-1.544
C7	-0.310	-0.699	-1.544
H8	-0.738	0.458	2.437
H9	0.738	-0.458	2.437
H10	1.716	0.773	0.705
H11	-1.716	-0.773	0.705
H12	0.853	1.949	1.640
H13	-0.853	-1.949	1.640
H14	0.317	2.585	-0.541
H15	-0.317	-2.585	-0.541
H16	-1.079	1.622	-0.156
H17	1.079	-1.622	-0.156
H18	1.390	0.591	-1.637
H19	-1.390	-0.591	-1.637
H20	-0.030	1.204	-2.448
H21	0.030	-1.204	-2.448

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		1.5386	1.5386	2.6134	2.6134	3.4080	3.4080	1.0909	1.0909	2.1664	2.1664	2.1317	2.1317	3.4861	3.4861	2.7445	2.7445	3.7338	3.7338	4.3934	4.3934
C2	1.5386		2.6208	1.5405	3.0454	2.5781	3.2566	2.1592	2.1405	1.0914	3.0777	1.0894	3.4920	2.1540	4.1141	2.1776	2.9702	2.7432	3.7522	3.4994	4.1792
C3	1.5386	2.6208		3.0454	1.5405	3.2566	2.5781	2.1405	2.1592	3.0777	1.0914	3.4920	1.0894	4.1141	2.1540	2.9702	2.1776	3.7522	2.7432	4.1792	3.4994
C4	2.6134	1.5405	3.0454		3.1332	1.5363	2.5960	3.0574	3.4951	2.1485	3.0759	2.1666	4.1118	1.0900	4.1695	1.0921	3.3698	2.1526	2.8877	2.1640	3.4969
C5	2.6134	3.0454	1.5405	3.1332		2.5960	1.5363	3.4951	3.0574	3.0759	2.1485	4.1118	2.1666	4.1695	1.0900	3.3698	1.0921	2.8877	2.1526	3.4969	2.1640
C6	3.4080	2.5781	3.2566	1.5363	2.5960		1.5289	4.1240	4.1679	2.6540	3.3663	3.4635	4.3012	2.1362	3.4902	2.1697	2.8114	1.0899	2.1363	1.0897	2.1252
C7	3.4080	3.2566	2.5781	2.5960	1.5363	1.5289		4.1679	4.1240	3.3663	2.6540	4.3012	3.4635	3.4902	2.1362	2.8114	2.1697	2.1363	1.0899	2.1252	1.0897
H8	1.0909	2.1592	2.1405	3.0574	3.4951	4.1240	4.1679		1.7371	3.0208	2.3392	2.3217	2.5378	3.8086	4.2780	2.8631	3.7885	4.5990	4.2576	4.9924	5.2169
H9	1.0909	2.1405	2.1592	3.4951	3.0574	4.1679	4.1240	1.7371		2.3392	3.0208	2.5378	2.3217	4.2780	3.8086	3.7885	2.8631	4.2576	4.5990	5.2169	4.9924
H10	2.1664	1.0914	3.0777	2.1485	3.0759	2.6540	3.3663	3.0208	2.3392		3.7652	1.7328	3.8580	2.6063	4.1185	3.0459	2.6238	2.3721	4.1233	3.6300	4.0862
H11	2.1664	3.0777	1.0914	3.0759	2.1485	3.3663	2.6540	2.3392	3.0208	3.7652		3.8580	1.7328	4.1185	2.6063	2.6238	3.0459	4.1233	2.3721	4.0862	3.6300
H12	2.1317	1.0894	3.4920	2.1666	4.1118	3.4635	4.3012	2.3217	2.5378	1.7328	3.8580		4.2546	2.3337	5.1650	2.6579	4.0036	3.5879	4.7143	4.2479	5.2278
H13	2.1317	3.4920	1.0894	4.1118	2.1666	4.3012	3.4635	2.5378	2.3217	3.8580	1.7328	4.2546		5.1650	2.3337	4.0036	2.6579	4.7143	3.5879	5.2278	4.2479
H14	3.4861	2.1540	4.1141	1.0900	4.1695	2.1362	3.4902	3.8086	4.2780	2.6063	4.1185	2.3337	5.1650		5.2081	1.7389	4.2923	2.5157	3.7689	2.3799	4.2515
H15	3.4861	4.1141	2.1540	4.1695	1.0900	3.4902	2.1362	4.2780	3.8086	4.1185	2.6063	5.1650	2.3337	5.2081		4.2923	1.7389	3.7689	2.5157	4.2515	2.3799
H16	2.7445	2.1776	2.9702	1.0921	3.3698	2.1697	2.8114	2.8631	3.7885	3.0459	2.6238	2.6579	4.0036	1.7389	4.2923		3.8961	3.0585	2.6812	2.5550	3.8037
H17	2.7445	2.9702	2.1776	3.3698	1.0921	2.8114	2.1697	3.7885	2.8631	2.6238	3.0459	4.0036	2.6579	4.2923	1.7389	3.8961		2.6812	3.0585	3.8037	2.5550
H18	3.7338	2.7432	3.7522	2.1526	2.8877	1.0899	2.1363	4.5990	4.2576	2.3721	4.1233	3.5879	4.7143	2.5157	3.7689	3.0585	2.6812		3.0218	1.7462	2.3942
H19	3.7338	3.7522	2.7432	2.8877	2.1526	2.1363	1.0899	4.2576	4.5990	4.1233	2.3721	4.7143	3.5879	3.7689	2.5157	2.6812	3.0585	3.0218		2.3942	1.7462
H20	4.3934	3.4994	4.1792	2.1640	3.4969	1.0897	2.1252	4.9924	5.2169	3.6300	4.0862	4.2479	5.2278	2.3799	4.2515	2.5550	3.8037	1.7462	2.3942		2.4089
H21	4.3934	4.1792	3.4994	3.4969	2.1640	2.1252	1.0897	5.2169	4.9924	4.0862	3.6300	5.2278	4.2479	4.2515	2.3799	3.8037	2.5550	2.3942	1.7462	2.4089

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.152	C1	C2	H10	109.750
C1	C2	H12	107.183	C1	C3	C5	116.152
C1	C3	H11	109.750	C1	C3	H13	107.183
C2	C1	C3	116.790	C2	C1	H8	109.216
C2	C1	H9	107.763	C2	C4	C6	113.840
C2	C4	H14	108.728	C2	C4	H16	110.461
C3	C1	H8	107.763	C3	C1	H9	109.216
C3	C5	C7	113.840	C3	C5	H15	108.728
C3	C5	H17	110.461	C4	C2	H10	108.228
C4	C2	H12	109.747	C4	C6	C7	115.761
C4	C6	H18	108.912	C4	C6	H20	109.816
C5	C3	H11	108.228	C5	C3	H13	109.747
C5	C7	C6	115.761	C5	C7	H19	108.912
C5	C7	H21	109.816	C6	C4	H14	107.642
C6	C4	H16	110.125	C6	C7	H19	108.158
C6	C7	H21	107.313	C7	C5	H15	107.642
C7	C5	H17	110.125	C7	C6	H18	108.158
C7	C6	H20	107.313	H8	C1	H9	105.529
H10	C2	H12	105.239	H11	C3	H13	105.239
H14	C4	H16	105.669	H15	C5	H17	105.669
H18	C6	H20	106.481	H19	C7	H21	106.481

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)