CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-274.408732
Energy at 298.15K	-274.425572
HF Energy	-273.262837
Nuclear repulsion energy	330.268947

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	2972	6.05
2	A	3143	2969	11.48
3	A	3132	2958	40.44
4	A	3100	2928	19.83
5	A	3092	2921	5.89
6	A	3088	2916	3.02
7	A	3084	2913	21.80
8	A	1535	1450	0.15
9	A	1519	1435	4.18
10	A	1509	1425	0.03
11	A	1508	1424	0.13
12	A	1414	1335	0.39
13	A	1410	1332	1.06
14	A	1388	1311	1.30
15	A	1332	1258	0.06
16	A	1320	1247	1.63
17	A	1243	1174	0.54
18	A	1231	1162	0.06
19	A	1154	1090	0.10
20	A	1063	1004	0.49
21	A	1050	992	0.00
22	A	975	921	1.70
23	A	869	820	0.11
24	A	857	809	1.82
25	A	758	716	0.02
26	A	513	485	0.27
27	A	403	381	0.00
28	A	306	289	0.01
29	A	174	164	0.01
30	B	3158	2983	69.34
31	B	3148	2973	48.43
32	B	3140	2966	36.17
33	B	3133	2959	7.40
34	B	3094	2922	28.36
35	B	3090	2918	29.47
36	B	3082	2911	16.08
37	B	1529	1445	17.59
38	B	1511	1427	5.88
39	B	1506	1423	0.72
40	B	1409	1331	1.72
41	B	1396	1319	0.26
42	B	1393	1315	0.78
43	B	1364	1288	0.13
44	B	1324	1251	1.18
45	B	1239	1170	0.42
46	B	1219	1151	1.04
47	B	1168	1103	0.40
48	B	1048	990	0.22
49	B	1037	980	0.68
50	B	976	922	1.92
51	B	883	834	0.40
52	B	831	785	3.13
53	B	744	703	1.62
54	B	496	468	0.43
55	B	332	314	0.07
56	B	274	259	0.15
57	B	142	134	0.02

Unscaled Zero Point Vibrational Energy (zpe) 44492.0 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 42022.7 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 MP2/6-31G(2df,p)

A	B	C
0.10594	0.09548	0.05796

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.771
C2	0.735	1.070	0.954
C3	-0.735	-1.070	0.954
C4	0.000	1.557	-0.301
C5	0.000	-1.557	-0.301
C6	0.300	0.703	-1.536
C7	-0.300	-0.703	-1.536
H8	-0.726	0.486	2.430
H9	0.726	-0.486	2.430
H10	1.714	0.689	0.646
H11	-1.714	-0.689	0.646
H12	0.941	1.916	1.615
H13	-0.941	-1.916	1.615
H14	0.316	2.582	-0.518
H15	-0.316	-2.582	-0.518
H16	-1.080	1.604	-0.121
H17	1.080	-1.604	-0.121
H18	1.389	0.627	-1.636
H19	-1.389	-0.627	-1.636
H20	-0.052	1.225	-2.431
H21	0.052	-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		1.5334	1.5334	2.5920	2.5920	3.3940	3.3940	1.0944	1.0944	2.1630	2.1630	2.1405	2.1405	3.4648	3.4648	2.7048	2.7048	3.7328	3.7328	4.3773	4.3773
C2	1.5334		2.5951	1.5337	3.0025	2.5538	3.2266	2.1569	2.1446	1.0947	3.0307	1.0937	3.4870	2.1513	4.0747	2.1753	2.9018	2.7081	3.7549	3.4787	4.1458
C3	1.5334	2.5951		3.0025	1.5337	3.2266	2.5538	2.1446	2.1569	3.0307	1.0947	3.4870	1.0937	4.0747	2.1513	2.9018	2.1753	3.7549	2.7081	4.1458	3.4787
C4	2.5920	1.5337	3.0025		3.1148	1.5317	2.5929	3.0217	3.4872	2.1421	2.9805	2.1641	4.0769	1.0939	4.1570	1.0956	3.3454	2.1399	2.9130	2.1567	3.5044
C5	2.5920	3.0025	1.5337	3.1148		2.5929	1.5317	3.4872	3.0217	2.9805	2.1421	4.0769	2.1641	4.1570	1.0939	3.3454	1.0956	2.9130	2.1399	3.5044	2.1567
C6	3.3940	2.5538	3.2266	1.5317	2.5929		1.5283	4.1020	4.1618	2.6000	3.2799	3.4365	4.2809	2.1374	3.4935	2.1726	2.8160	1.0960	2.1525	1.0947	2.1396
C7	3.3940	3.2266	2.5538	2.5929	1.5317	1.5283		4.1618	4.1020	3.2799	2.6000	4.2809	3.4365	3.4935	2.1374	2.8160	2.1726	2.1525	1.0960	2.1396	1.0947
H8	1.0944	2.1569	2.1446	3.0217	3.4872	4.1020	4.1618		1.7479	3.0293	2.3536	2.3425	2.5463	3.7638	4.2744	2.8067	3.7595	4.5856	4.2676	4.9626	5.2117
H9	1.0944	2.1446	2.1569	3.4872	3.0217	4.1618	4.1020	1.7479		2.3536	3.0293	2.5463	2.3425	4.2744	3.7638	3.7595	2.8067	4.2676	4.5856	5.2117	4.9626
H10	2.1630	1.0947	3.0307	2.1421	2.9805	2.6000	3.2799	3.0293	2.3536		3.6950	1.7440	3.8439	2.6249	4.0223	3.0379	2.4999	2.3064	4.0711	3.5883	3.9870
H11	2.1630	3.0307	1.0947	2.9805	2.1421	3.2799	2.6000	2.3536	3.0293	3.6950		3.8439	1.7440	4.0223	2.6249	2.4999	3.0379	4.0711	2.3064	3.9870	3.5883
H12	2.1405	1.0937	3.4870	2.1641	4.0769	3.4365	4.2809	2.3425	2.5463	1.7440	3.8439		4.2696	2.3196	5.1344	2.6816	3.9271	3.5260	4.7400	4.2229	5.1986
H13	2.1405	3.4870	1.0937	4.0769	2.1641	4.2809	3.4365	2.5463	2.3425	3.8439	1.7440	4.2696		5.1344	2.3196	3.9271	2.6816	4.7400	3.5260	5.1986	4.2229
H14	3.4648	2.1513	4.0747	1.0939	4.1570	2.1374	3.4935	3.7638	4.2744	2.6249	4.0223	2.3196	5.1344		5.2024	1.7502	4.2733	2.4947	3.8023	2.3745	4.2686
H15	3.4648	4.0747	2.1513	4.1570	1.0939	3.4935	2.1374	4.2744	3.7638	4.0223	2.6249	5.1344	2.3196	5.2024		4.2733	1.7502	3.8023	2.4947	4.2686	2.3745
H16	2.7048	2.1753	2.9018	1.0956	3.3454	2.1726	2.8160	2.8067	3.7595	3.0379	2.4999	2.6816	3.9271	1.7502	4.2733		3.8668	3.0574	2.7149	2.5570	3.8237
H17	2.7048	2.9018	2.1753	3.3454	1.0956	2.8160	2.1726	3.7595	2.8067	2.4999	3.0379	3.9271	2.6816	4.2733	1.7502	3.8668		2.7149	3.0574	3.8237	2.5570
H18	3.7328	2.7081	3.7549	2.1399	2.9130	1.0960	2.1525	4.5856	4.2676	2.3064	4.0711	3.5260	4.7400	2.4947	3.8023	3.0574	2.7149		3.0485	1.7511	2.4185
H19	3.7328	3.7549	2.7081	2.9130	2.1399	2.1525	1.0960	4.2676	4.5856	4.0711	2.3064	4.7400	3.5260	3.8023	2.4947	2.7149	3.0574	3.0485		2.4185	1.7511
H20	4.3773	3.4787	4.1458	2.1567	3.5044	1.0947	2.1396	4.9626	5.2117	3.5883	3.9870	4.2229	5.1986	2.3745	4.2686	2.5570	3.8237	1.7511	2.4185		2.4517
H21	4.3773	4.1458	3.4787	3.5044	2.1567	2.1396	1.0947	5.2117	4.9626	3.9870	3.5883	5.1986	4.2229	4.2686	2.3745	3.8237	2.5570	2.4185	1.7511	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	115.362	C1	C2	H10	109.645
C1	C2	H12	107.955	C1	C3	C5	115.362
C1	C3	H11	109.645	C1	C3	H13	107.955
C2	C1	C3	115.597	C2	C1	H8	109.186
C2	C1	H9	108.231	C2	C4	C6	112.839
C2	C4	H14	108.761	C2	C4	H16	110.543
C3	C1	H8	108.231	C3	C1	H9	109.186
C3	C5	C7	112.839	C3	C5	H15	108.761
C3	C5	H17	110.543	C4	C2	H10	108.006
C4	C2	H12	109.773	C4	C6	C7	115.847
C4	C6	H18	107.895	C4	C6	H20	109.270
C5	C3	H11	108.006	C5	C3	H13	109.773
C5	C7	C6	115.847	C5	C7	H19	107.895
C5	C7	H21	109.270	C6	C4	H14	107.819
C6	C4	H16	110.467	C6	C7	H19	109.102
C6	C7	H21	108.173	C7	C5	H15	107.819
C7	C5	H17	110.467	C7	C6	H18	109.102
C7	C6	H20	108.173	H8	C1	H9	105.990
H10	C2	H12	105.672	H11	C3	H13	105.672
H14	C4	H16	106.136	H15	C5	H17	106.136
H18	C6	H20	106.130	H19	C7	H21	106.130

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)