CCCBDB calculation results Page

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

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-274.270094
Energy at 298.15K	-274.286984
HF Energy	-273.252525
Nuclear repulsion energy	329.992747

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	2967	7.59
2	A	3149	2962	17.07
3	A	3140	2953	60.92
4	A	3107	2922	28.59
5	A	3098	2914	9.34
6	A	3093	2909	5.94
7	A	3090	2907	33.02
8	A	1547	1455	0.35
9	A	1532	1441	6.04
10	A	1524	1434	0.01
11	A	1522	1431	0.17
12	A	1434	1349	0.33
13	A	1425	1340	1.49
14	A	1404	1320	1.08
15	A	1336	1257	0.10
16	A	1327	1248	1.86
17	A	1255	1180	0.72
18	A	1242	1168	0.11
19	A	1162	1093	0.06
20	A	1072	1009	0.28
21	A	1055	993	0.01
22	A	985	926	1.49
23	A	873	821	0.00
24	A	861	810	1.50
25	A	761	716	0.01
26	A	520	489	0.08
27	A	405	381	0.00
28	A	313	295	0.00
29	A	175	164	0.00
30	B	3164	2976	106.64
31	B	3154	2967	74.88
32	B	3147	2960	53.23
33	B	3139	2953	10.83
34	B	3100	2916	46.24
35	B	3095	2911	45.73
36	B	3087	2904	25.35
37	B	1543	1451	19.49
38	B	1525	1434	8.26
39	B	1521	1431	0.39
40	B	1427	1342	1.75
41	B	1417	1333	0.00
42	B	1410	1327	0.88
43	B	1379	1297	0.15
44	B	1330	1251	1.18
45	B	1249	1175	0.65
46	B	1230	1157	1.15
47	B	1176	1106	0.38
48	B	1055	992	0.26
49	B	1045	983	0.64
50	B	984	925	2.21
51	B	890	837	0.25
52	B	837	788	2.47
53	B	753	708	1.10
54	B	501	471	0.08
55	B	337	317	0.00
56	B	276	260	0.03
57	B	141	133	0.04

Unscaled Zero Point Vibrational Energy (zpe) 44735.3 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 42078.0 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 MP2/6-31+G**

A	B	C
0.10551	0.09545	0.05772

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.771
C2	0.727	1.078	0.957
C3	-0.727	-1.078	0.957
C4	0.000	1.562	-0.303
C5	0.000	-1.562	-0.303
C6	0.298	0.704	-1.537
C7	-0.298	-0.704	-1.537
H8	-0.730	0.480	2.429
H9	0.730	-0.480	2.429
H10	1.712	0.709	0.656
H11	-1.712	-0.709	0.656
H12	0.918	1.926	1.620
H13	-0.918	-1.926	1.620
H14	0.323	2.583	-0.523
H15	-0.323	-2.583	-0.523
H16	-1.080	1.614	-0.127
H17	1.080	-1.614	-0.127
H18	1.386	0.631	-1.640
H19	-1.386	-0.631	-1.640
H20	-0.061	1.224	-2.430
H21	0.061	-1.224	-2.430

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		1.5340	1.5340	2.5962	2.5962	3.3945	3.3945	1.0941	1.0941	2.1623	2.1623	2.1394	2.1394	3.4696	3.4696	2.7150	2.7150	3.7351	3.7351	4.3760	4.3760
C2	1.5340		2.6010	1.5332	3.0147	2.5580	3.2320	2.1558	2.1435	1.0944	3.0387	1.0934	3.4893	2.1493	4.0866	2.1740	2.9237	2.7163	3.7593	3.4808	4.1495
C3	1.5340	2.6010		3.0147	1.5332	3.2320	2.5580	2.1435	2.1558	3.0387	1.0944	3.4893	1.0934	4.0866	2.1493	2.9237	2.1740	3.7593	2.7163	4.1495	3.4808
C4	2.5962	1.5332	3.0147		3.1240	1.5318	2.5971	3.0278	3.4881	2.1401	3.0014	2.1622	4.0880	1.0934	4.1638	1.0955	3.3592	2.1388	2.9187	2.1547	3.5056
C5	2.5962	3.0147	1.5332	3.1240		2.5971	1.5318	3.4881	3.0278	3.0014	2.1401	4.0880	2.1622	4.1638	1.0934	3.3592	1.0955	2.9187	2.1388	3.5056	2.1547
C6	3.3945	2.5580	3.2320	1.5318	2.5971		1.5288	4.1027	4.1610	2.6095	3.2932	3.4417	4.2853	2.1356	3.4957	2.1712	2.8235	1.0957	2.1517	1.0943	2.1381
C7	3.3945	3.2320	2.5580	2.5971	1.5318	1.5288		4.1610	4.1027	3.2932	2.6095	4.2853	3.4417	3.4957	2.1356	2.8235	2.1712	2.1517	1.0957	2.1381	1.0943
H8	1.0941	2.1558	2.1435	3.0278	3.4881	4.1027	4.1610		1.7480	3.0265	2.3493	2.3374	2.5457	3.7743	4.2736	2.8176	3.7673	4.5887	4.2684	4.9611	5.2096
H9	1.0941	2.1435	2.1558	3.4881	3.0278	4.1610	4.1027	1.7480		2.3493	3.0265	2.5457	2.3374	4.2736	3.7743	3.7673	2.8176	4.2684	4.5887	5.2096	4.9611
H10	2.1623	1.0944	3.0387	2.1401	3.0014	2.6095	3.2932	3.0265	2.3493		3.7061	1.7442	3.8461	2.6146	4.0459	3.0378	2.5315	2.3204	4.0827	3.5966	3.9987
H11	2.1623	3.0387	1.0944	3.0014	2.1401	3.2932	2.6095	2.3493	3.0265	3.7061		3.8461	1.7442	4.0459	2.6146	2.5315	3.0378	4.0827	2.3204	3.9987	3.5966
H12	2.1394	1.0934	3.4893	2.1622	4.0880	3.4417	4.2853	2.3374	2.5457	1.7442	3.8461		4.2681	2.3193	5.1450	2.6724	3.9513	3.5390	4.7413	4.2259	5.2025
H13	2.1394	3.4893	1.0934	4.0880	2.1622	4.2853	3.4417	2.5457	2.3374	3.8461	1.7442	4.2681		5.1450	2.3193	3.9513	2.6724	4.7413	3.5390	5.2025	4.2259
H14	3.4696	2.1493	4.0866	1.0934	4.1638	2.1356	3.4957	3.7743	4.2736	2.6146	4.0459	2.3193	5.1450		5.2070	1.7503	4.2836	2.4879	3.8082	2.3735	4.2664
H15	3.4696	4.0866	2.1493	4.1638	1.0934	3.4957	2.1356	4.2736	3.7743	4.0459	2.6146	5.1450	2.3193	5.2070		4.2836	1.7503	3.8082	2.4879	4.2664	2.3735
H16	2.7150	2.1740	2.9237	1.0955	3.3592	2.1712	2.8235	2.8176	3.7673	3.0378	2.5315	2.6724	3.9513	1.7503	4.2836		3.8839	3.0556	2.7248	2.5490	3.8289
H17	2.7150	2.9237	2.1740	3.3592	1.0955	2.8235	2.1712	3.7673	2.8176	2.5315	3.0378	3.9513	2.6724	4.2836	1.7503	3.8839		2.7248	3.0556	3.8289	2.5490
H18	3.7351	2.7163	3.7593	2.1388	2.9187	1.0957	2.1517	4.5887	4.2684	2.3204	4.0827	3.5390	4.7413	2.4879	3.8082	3.0556	2.7248		3.0465	1.7520	2.4133
H19	3.7351	3.7593	2.7163	2.9187	2.1388	2.1517	1.0957	4.2684	4.5887	4.0827	2.3204	4.7413	3.5390	3.8082	2.4879	2.7248	3.0556	3.0465		2.4133	1.7520
H20	4.3760	3.4808	4.1495	2.1547	3.5056	1.0943	2.1381	4.9611	5.2096	3.5966	3.9987	4.2259	5.2025	2.3735	4.2664	2.5490	3.8289	1.7520	2.4133		2.4507
H21	4.3760	4.1495	3.4808	3.5056	2.1547	2.1381	1.0943	5.2096	4.9611	3.9987	3.5966	5.2025	4.2259	4.2664	2.3735	3.8289	2.5490	2.4133	1.7520	2.4507

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.658	C1	C2	H10	109.572
C1	C2	H12	107.850	C1	C3	C5	115.658
C1	C3	H11	109.572	C1	C3	H13	107.850
C2	C1	C3	115.945	C2	C1	H8	109.081
C2	C1	H9	108.129	C2	C4	C6	113.143
C2	C4	H14	108.663	C2	C4	H16	110.485
C3	C1	H8	108.129	C3	C1	H9	109.081
C3	C5	C7	113.143	C3	C5	H15	108.663
C3	C5	H17	110.485	C4	C2	H10	107.905
C4	C2	H12	109.679	C4	C6	C7	116.111
C4	C6	H18	107.824	C4	C6	H20	109.133
C5	C3	H11	107.905	C5	C3	H13	109.679
C5	C7	C6	116.111	C5	C7	H19	107.824
C5	C7	H21	109.133	C6	C4	H14	107.705
C6	C4	H16	110.363	C6	C7	H19	109.027
C6	C7	H21	108.054	C7	C5	H15	107.705
C7	C5	H17	110.363	C7	C6	H18	109.027
C7	C6	H20	108.054	H8	C1	H9	106.034
H10	C2	H12	105.733	H11	C3	H13	105.733
H14	C4	H16	106.188	H15	C5	H17	106.188
H18	C6	H20	106.264	H19	C7	H21	106.264

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)