CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-274.380533
Energy at 298.15K	-274.397411
HF Energy	-273.275545
Nuclear repulsion energy	329.964036

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	2955	6.30
2	A	3115	2950	17.29
3	A	3104	2940	56.97
4	A	3076	2913	23.08
5	A	3067	2904	8.62
6	A	3061	2899	7.61
7	A	3059	2897	29.25
8	A	1552	1470	0.32
9	A	1534	1453	9.34
10	A	1528	1447	0.26
11	A	1525	1445	0.13
12	A	1427	1352	0.16
13	A	1423	1347	0.36
14	A	1398	1324	0.03
15	A	1343	1272	0.04
16	A	1333	1263	1.73
17	A	1258	1192	0.42
18	A	1244	1178	0.01
19	A	1160	1099	0.07
20	A	1075	1018	0.92
21	A	1055	1000	0.01
22	A	982	930	2.16
23	A	871	825	0.10
24	A	859	814	2.39
25	A	759	718	0.02
26	A	514	486	0.21
27	A	407	385	0.00
28	A	310	294	0.00
29	A	174	165	0.00
30	B	3131	2965	104.01
31	B	3120	2955	71.25
32	B	3113	2948	48.43
33	B	3103	2939	10.23
34	B	3069	2907	37.64
35	B	3064	2902	39.02
36	B	3056	2894	21.80
37	B	1548	1466	27.38
38	B	1528	1447	11.41
39	B	1523	1442	1.29
40	B	1421	1346	0.25
41	B	1409	1334	0.05
42	B	1405	1331	0.43
43	B	1373	1300	0.21
44	B	1338	1267	0.85
45	B	1253	1186	0.92
46	B	1231	1166	1.11
47	B	1174	1112	0.43
48	B	1056	1000	0.42
49	B	1044	989	0.86
50	B	981	929	3.40
51	B	888	841	0.49
52	B	832	788	4.07
53	B	746	706	2.03
54	B	505	478	0.52
55	B	337	319	0.04
56	B	272	258	0.11
57	B	143	136	0.03

Unscaled Zero Point Vibrational Energy (zpe) 44494.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 42141.0 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=FULL/6-311G*

A	B	C
0.10585	0.09524	0.05780

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.773
C2	0.731	1.072	0.956
C3	-0.731	-1.072	0.956
C4	0.000	1.557	-0.301
C5	0.000	-1.557	-0.301
C6	0.296	0.704	-1.538
C7	-0.296	-0.704	-1.538
H8	-0.728	0.485	2.434
H9	0.728	-0.485	2.434
H10	1.716	0.697	0.655
H11	-1.716	-0.697	0.655
H12	0.932	1.923	1.618
H13	-0.932	-1.923	1.618
H14	0.317	2.584	-0.519
H15	-0.317	-2.584	-0.519
H16	-1.082	1.607	-0.122
H17	1.082	-1.607	-0.122
H18	1.386	0.635	-1.649
H19	-1.386	-0.635	-1.649
H20	-0.066	1.227	-2.432
H21	0.066	-1.227	-2.432

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	2.5938	2.5938	3.3982	3.3982	1.0966	1.0966	2.1632	2.1632	2.1424	2.1424	3.4682	3.4682	2.7101	2.7101	3.7468	3.7468	4.3808	4.3808
C2	1.5334		2.5957	1.5333	3.0052	2.5586	3.2303	2.1583	2.1467	1.0964	3.0343	1.0959	3.4892	2.1521	4.0793	2.1760	2.9096	2.7221	3.7669	3.4840	4.1486
C3	1.5334	2.5957		3.0052	1.5333	3.2303	2.5586	2.1467	2.1583	3.0343	1.0964	3.4892	1.0959	4.0793	2.1521	2.9096	2.1760	3.7669	2.7221	4.1486	3.4840
C4	2.5938	1.5333	3.0052		3.1147	1.5314	2.5948	3.0268	3.4903	2.1446	2.9897	2.1643	4.0820	1.0960	4.1588	1.0975	3.3490	2.1424	2.9236	2.1570	3.5068
C5	2.5938	3.0052	1.5333	3.1147		2.5948	1.5314	3.4903	3.0268	2.9897	2.1446	4.0820	2.1643	4.1588	1.0960	3.3490	1.0975	2.9236	2.1424	3.5068	2.1570
C6	3.3982	2.5586	3.2303	1.5314	2.5948		1.5283	4.1079	4.1687	2.6124	3.2895	3.4421	4.2860	2.1380	3.4966	2.1723	2.8221	1.0980	2.1538	1.0969	2.1408
C7	3.3982	3.2303	2.5586	2.5948	1.5314	1.5283		4.1687	4.1079	3.2895	2.6124	4.2860	3.4421	3.4966	2.1380	2.8221	2.1723	2.1538	1.0980	2.1408	1.0969
H8	1.0966	2.1583	2.1467	3.0268	3.4903	4.1079	4.1687		1.7502	3.0306	2.3527	2.3432	2.5504	3.7704	4.2783	2.8138	3.7665	4.6009	4.2849	4.9664	5.2189
H9	1.0966	2.1467	2.1583	3.4903	3.0268	4.1687	4.1079	1.7502		2.3527	3.0306	2.5504	2.3432	4.2783	3.7704	3.7665	2.8138	4.2849	4.6009	5.2189	4.9664
H10	2.1632	1.0964	3.0343	2.1446	2.9897	2.6124	3.2895	3.0306	2.3527		3.7037	1.7451	3.8469	2.6261	4.0335	3.0430	2.5125	2.3285	4.0875	3.6033	3.9940
H11	2.1632	3.0343	1.0964	2.9897	2.1446	3.2895	2.6124	2.3527	3.0306	3.7037		3.8469	1.7451	4.0335	2.6261	2.5125	3.0430	4.0875	2.3285	3.9940	3.6033
H12	2.1424	1.0959	3.4892	2.1643	4.0820	3.4421	4.2860	2.3432	2.5504	1.7451	3.8469		4.2736	2.3194	5.1413	2.6798	3.9383	3.5409	4.7532	4.2282	5.2031
H13	2.1424	3.4892	1.0959	4.0820	2.1643	4.2860	3.4421	2.5504	2.3432	3.8469	1.7451	4.2736		5.1413	2.3194	3.9383	2.6798	4.7532	3.5409	5.2031	4.2282
H14	3.4682	2.1521	4.0793	1.0960	4.1588	2.1380	3.4966	3.7704	4.2783	2.6261	4.0335	2.3194	5.1413		5.2060	1.7513	4.2784	2.4936	3.8133	2.3761	4.2715
H15	3.4682	4.0793	2.1521	4.1588	1.0960	3.4966	2.1380	4.2783	3.7704	4.0335	2.6261	5.1413	2.3194	5.2060		4.2784	1.7513	3.8133	2.4936	4.2715	2.3761
H16	2.7101	2.1760	2.9096	1.0975	3.3490	2.1723	2.8221	2.8138	3.7665	3.0430	2.5125	2.6798	3.9383	1.7513	4.2784		3.8745	3.0608	2.7301	2.5516	3.8321
H17	2.7101	2.9096	2.1760	3.3490	1.0975	2.8221	2.1723	3.7665	2.8138	2.5125	3.0430	3.9383	2.6798	4.2784	1.7513	3.8745		2.7301	3.0608	3.8321	2.5516
H18	3.7468	2.7221	3.7669	2.1424	2.9236	1.0980	2.1538	4.6009	4.2849	2.3285	4.0875	3.5409	4.7532	2.4936	3.8133	3.0608	2.7301		3.0502	1.7527	2.4137
H19	3.7468	3.7669	2.7221	2.9236	2.1424	2.1538	1.0980	4.2849	4.6009	4.0875	2.3285	4.7532	3.5409	3.8133	2.4936	2.7301	3.0608	3.0502		2.4137	1.7527
H20	4.3808	3.4840	4.1486	2.1570	3.5068	1.0969	2.1408	4.9664	5.2189	3.6033	3.9940	4.2282	5.2031	2.3761	4.2715	2.5516	3.8321	1.7527	2.4137		2.4581
H21	4.3808	4.1486	3.4840	3.5068	2.1570	2.1408	1.0969	5.2189	4.9664	3.9940	3.6033	5.2031	4.2282	4.2715	2.3761	3.8321	2.5516	2.4137	1.7527	2.4581

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.513	C1	C2	H10	109.564
C1	C2	H12	107.979	C1	C3	C5	115.513
C1	C3	H11	109.564	C1	C3	H13	107.979
C2	C1	C3	115.638	C2	C1	H8	109.173
C2	C1	H9	108.270	C2	C4	C6	113.205
C2	C4	H14	108.734	C2	C4	H16	110.516
C3	C1	H8	108.270	C3	C1	H9	109.173
C3	C5	C7	113.205	C3	C5	H15	108.734
C3	C5	H17	110.516	C4	C2	H10	108.134
C4	C2	H12	109.689	C4	C6	C7	115.998
C4	C6	H18	107.995	C4	C6	H20	109.185
C5	C3	H11	108.134	C5	C3	H13	109.689
C5	C7	C6	115.998	C5	C7	H19	107.995
C5	C7	H21	109.185	C6	C4	H14	107.775
C6	C4	H16	110.347	C6	C7	H19	109.092
C6	C7	H21	108.143	C7	C5	H15	107.775
C7	C5	H17	110.347	C7	C6	H18	109.092
C7	C6	H20	108.143	H8	C1	H9	105.882
H10	C2	H12	105.503	H11	C3	H13	105.503
H14	C4	H16	105.953	H15	C5	H17	105.953
H18	C6	H20	105.976	H19	C7	H21	105.976

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)