CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-274.307090
Energy at 298.15K	-274.323995
HF Energy	-273.252542
Nuclear repulsion energy	330.423531

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=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	2966	7.64
2	A	3153	2961	16.58
3	A	3143	2952	59.58
4	A	3110	2921	28.10
5	A	3101	2912	10.24
6	A	3096	2907	5.53
7	A	3093	2905	33.68
8	A	1548	1454	0.34
9	A	1533	1440	6.31
10	A	1526	1433	0.00
11	A	1523	1431	0.14
12	A	1436	1349	0.32
13	A	1427	1340	1.37
14	A	1406	1320	0.95
15	A	1339	1257	0.11
16	A	1329	1249	1.82
17	A	1257	1181	0.68
18	A	1244	1168	0.11
19	A	1164	1093	0.06
20	A	1075	1009	0.31
21	A	1057	993	0.01
22	A	987	927	1.52
23	A	874	821	0.00
24	A	863	811	1.53
25	A	762	716	0.01
26	A	521	490	0.08
27	A	406	382	0.00
28	A	314	295	0.00
29	A	175	165	0.00
30	B	3168	2976	105.06
31	B	3158	2966	73.36
32	B	3151	2959	52.36
33	B	3143	2952	10.81
34	B	3103	2914	46.33
35	B	3098	2910	46.56
36	B	3090	2902	25.21
37	B	1545	1451	20.02
38	B	1527	1434	8.53
39	B	1523	1430	0.42
40	B	1429	1342	1.57
41	B	1419	1333	0.00
42	B	1413	1327	0.81
43	B	1381	1297	0.15
44	B	1333	1252	1.14
45	B	1252	1176	0.65
46	B	1232	1158	1.13
47	B	1178	1106	0.38
48	B	1057	993	0.27
49	B	1046	983	0.66
50	B	986	926	2.24
51	B	892	838	0.26
52	B	839	788	2.53
53	B	754	708	1.14
54	B	503	472	0.09
55	B	338	317	0.01
56	B	277	260	0.03
57	B	141	133	0.04

Unscaled Zero Point Vibrational Energy (zpe) 44795.0 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 42071.5 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 MP2=FULL/6-31+G**

A	B	C
0.10584	0.09567	0.05790

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.769
C2	0.728	1.075	0.955
C3	-0.728	-1.075	0.955
C4	0.000	1.559	-0.302
C5	0.000	-1.559	-0.302
C6	0.298	0.703	-1.535
C7	-0.298	-0.703	-1.535
H8	-0.729	0.481	2.426
H9	0.729	-0.481	2.426
H10	1.710	0.703	0.653
H11	-1.710	-0.703	0.653
H12	0.922	1.922	1.617
H13	-0.922	-1.922	1.617
H14	0.321	2.580	-0.521
H15	-0.321	-2.580	-0.521
H16	-1.079	1.610	-0.125
H17	1.079	-1.610	-0.125
H18	1.385	0.630	-1.637
H19	-1.385	-0.630	-1.637
H20	-0.060	1.223	-2.428
H21	0.060	-1.223	-2.428

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		1.5321	1.5321	2.5925	2.5925	3.3908	3.3908	1.0930	1.0930	2.1597	2.1597	2.1372	2.1372	3.4648	3.4648	2.7098	2.7098	3.7306	3.7306	4.3714	4.3714
C2	1.5321		2.5966	1.5315	3.0086	2.5544	3.2272	2.1535	2.1414	1.0932	3.0330	1.0923	3.4848	2.1473	4.0794	2.1718	2.9156	2.7116	3.7542	3.4766	4.1439
C3	1.5321	2.5966		3.0086	1.5315	3.2272	2.5544	2.1414	2.1535	3.0330	1.0932	3.4848	1.0923	4.0794	2.1473	2.9156	2.1718	3.7542	2.7116	4.1439	3.4766
C4	2.5925	1.5315	3.0086		3.1185	1.5300	2.5934	3.0230	3.4841	2.1380	2.9931	2.1603	4.0810	1.0923	4.1576	1.0943	3.3524	2.1364	2.9144	2.1527	3.5015
C5	2.5925	3.0086	1.5315	3.1185		2.5934	1.5300	3.4841	3.0230	2.9931	2.1380	4.0810	2.1603	4.1576	1.0923	3.3524	1.0943	2.9144	2.1364	3.5015	2.1527
C6	3.3908	2.5544	3.2272	1.5300	2.5934		1.5270	4.0980	4.1567	2.6046	3.2862	3.4369	4.2797	2.1335	3.4914	2.1689	2.8190	1.0946	2.1492	1.0931	2.1360
C7	3.3908	3.2272	2.5544	2.5934	1.5300	1.5270		4.1567	4.0980	3.2862	2.6046	4.2797	3.4369	3.4914	2.1335	2.8190	2.1689	2.1492	1.0946	2.1360	1.0931
H8	1.0930	2.1535	2.1414	3.0230	3.4841	4.0980	4.1567		1.7463	3.0235	2.3473	2.3358	2.5430	3.7677	4.2691	2.8119	3.7615	4.5829	4.2636	4.9557	5.2044
H9	1.0930	2.1414	2.1535	3.4841	3.0230	4.1567	4.0980	1.7463		2.3473	3.0235	2.5430	2.3358	4.2691	3.7677	3.7615	2.8119	4.2636	4.5829	5.2044	4.9557
H10	2.1597	1.0932	3.0330	2.1380	2.9931	2.6046	3.2862	3.0235	2.3473		3.6988	1.7423	3.8409	2.6140	4.0358	3.0343	2.5213	2.3149	4.0752	3.5911	3.9910
H11	2.1597	3.0330	1.0932	2.9931	2.1380	3.2862	2.6046	2.3473	3.0235	3.6988		3.8409	1.7423	4.0358	2.6140	2.5213	3.0343	4.0752	2.3149	3.9910	3.5911
H12	2.1372	1.0923	3.4848	2.1603	4.0810	3.4369	4.2797	2.3358	2.5430	1.7423	3.8409		4.2636	2.3169	5.1370	2.6715	3.9416	3.5322	4.7359	4.2208	5.1957
H13	2.1372	3.4848	1.0923	4.0810	2.1603	4.2797	3.4369	2.5430	2.3358	3.8409	1.7423	4.2636		5.1370	2.3169	3.9416	2.6715	4.7359	3.5322	5.1957	4.2208
H14	3.4648	2.1473	4.0794	1.0923	4.1576	2.1335	3.4914	3.7677	4.2691	2.6140	4.0358	2.3169	5.1370		5.2001	1.7484	4.2765	2.4863	3.8028	2.3711	4.2621
H15	3.4648	4.0794	2.1473	4.1576	1.0923	3.4914	2.1335	4.2691	3.7677	4.0358	2.6140	5.1370	2.3169	5.2001		4.2765	1.7484	3.8028	2.4863	4.2621	2.3711
H16	2.7098	2.1718	2.9156	1.0943	3.3524	2.1689	2.8190	2.8119	3.7615	3.0343	2.5213	2.6715	3.9416	1.7484	4.2765		3.8758	3.0523	2.7199	2.5475	3.8238
H17	2.7098	2.9156	2.1718	3.3524	1.0943	2.8190	2.1689	3.7615	2.8119	2.5213	3.0343	3.9416	2.6715	4.2765	1.7484	3.8758		2.7199	3.0523	3.8238	2.5475
H18	3.7306	2.7116	3.7542	2.1364	2.9144	1.0946	2.1492	4.5829	4.2636	2.3149	4.0752	3.5322	4.7359	2.4863	3.8028	3.0523	2.7199		3.0432	1.7502	2.4111
H19	3.7306	3.7542	2.7116	2.9144	2.1364	2.1492	1.0946	4.2636	4.5829	4.0752	2.3149	4.7359	3.5322	3.8028	2.4863	2.7199	3.0523	3.0432		2.4111	1.7502
H20	4.3714	3.4766	4.1439	2.1527	3.5015	1.0931	2.1360	4.9557	5.2044	3.5911	3.9910	4.2208	5.1957	2.3711	4.2621	2.5475	3.8238	1.7502	2.4111		2.4484
H21	4.3714	4.1439	3.4766	3.5015	2.1527	2.1360	1.0931	5.2044	4.9557	3.9910	3.5911	5.1957	4.2208	4.2621	2.3711	3.8238	2.5475	2.4111	1.7502	2.4484

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.604	C1	C2	H10	109.569
C1	C2	H12	107.871	C1	C3	C5	115.604
C1	C3	H11	109.569	C1	C3	H13	107.871
C2	C1	C3	115.860	C2	C1	H8	109.096
C2	C1	H9	108.155	C2	C4	C6	113.094
C2	C4	H14	108.687	C2	C4	H16	110.494
C3	C1	H8	108.155	C3	C1	H9	109.096
C3	C5	C7	113.094	C3	C5	H15	108.687
C3	C5	H17	110.494	C4	C2	H10	107.924
C4	C2	H12	109.707	C4	C6	C7	116.067
C4	C6	H18	107.822	C4	C6	H20	109.165
C5	C3	H11	107.924	C5	C3	H13	109.707
C5	C7	C6	116.067	C5	C7	H19	107.822
C5	C7	H21	109.165	C6	C4	H14	107.726
C6	C4	H16	110.370	C6	C7	H19	109.022
C6	C7	H21	108.075	C7	C5	H15	107.726
C7	C5	H17	110.370	C7	C6	H18	109.022
C7	C6	H20	108.075	H8	C1	H9	106.045
H10	C2	H12	105.726	H11	C3	H13	105.726
H14	C4	H16	106.180	H15	C5	H17	106.180
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=FULL/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=FULL/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)