CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-272.361599
Energy at 298.15K	-272.378534
HF Energy	-271.720170
Nuclear repulsion energy	327.204127

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	2974	0.66
2	A	3112	2970	18.01
3	A	3097	2956	47.25
4	A	3079	2939	17.40
5	A	3070	2930	14.99
6	A	3063	2924	1.93
7	A	3061	2922	19.10
8	A	1601	1529	0.19
9	A	1587	1514	3.66
10	A	1584	1512	0.12
11	A	1581	1509	0.74
12	A	1451	1385	0.99
13	A	1443	1377	0.04
14	A	1419	1354	0.01
15	A	1371	1309	0.46
16	A	1365	1303	0.68
17	A	1286	1227	0.10
18	A	1274	1216	0.08
19	A	1134	1082	0.07
20	A	1102	1052	1.60
21	A	1021	975	0.28
22	A	992	947	1.89
23	A	882	842	0.84
24	A	829	791	1.05
25	A	733	700	0.00
26	A	526	502	0.30
27	A	412	393	0.00
28	A	314	299	0.01
29	A	178	170	0.01
30	B	3129	2987	100.32
31	B	3117	2975	44.54
32	B	3107	2965	40.12
33	B	3098	2957	12.66
34	B	3070	2930	30.41
35	B	3068	2928	25.45
36	B	3056	2917	12.90
37	B	1604	1531	20.76
38	B	1579	1508	6.49
39	B	1579	1507	0.74
40	B	1458	1391	0.99
41	B	1439	1373	0.01
42	B	1421	1357	0.15
43	B	1415	1351	0.28
44	B	1369	1307	0.44
45	B	1277	1219	0.76
46	B	1259	1202	0.93
47	B	1144	1092	0.05
48	B	1084	1034	1.10
49	B	1017	971	0.53
50	B	986	941	2.31
51	B	894	854	1.38
52	B	818	781	2.66
53	B	766	732	2.09
54	B	509	486	0.50
55	B	342	326	0.09
56	B	276	263	0.23
57	B	140	134	0.01

Unscaled Zero Point Vibrational Energy (zpe) 44850.3 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 42809.6 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 MP2/3-21G

A	B	C
0.10433	0.09318	0.05697

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

Geometric Data calculated at MP2/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.797
C2	0.759	1.068	0.962
C3	-0.759	-1.068	0.962
C4	0.000	1.568	-0.301
C5	0.000	-1.568	-0.301
C6	0.311	0.709	-1.557
C7	-0.311	-0.709	-1.557
H8	-0.724	0.505	2.450
H9	0.724	-0.505	2.450
H10	1.726	0.660	0.638
H11	-1.726	-0.660	0.638
H12	0.982	1.918	1.620
H13	-0.982	-1.918	1.620
H14	0.313	2.600	-0.513
H15	-0.313	-2.600	-0.513
H16	-1.082	1.590	-0.114
H17	1.082	-1.590	-0.114
H18	1.403	0.620	-1.643
H19	-1.403	-0.620	-1.643
H20	-0.042	1.239	-2.453
H21	0.042	-1.239	-2.453

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		1.5541	1.5541	2.6193	2.6193	3.4422	3.4422	1.0984	1.0984	2.1812	2.1812	2.1620	2.1620	3.4921	3.4921	2.7115	2.7115	3.7667	3.7667	4.4271	4.4271
C2	1.5541		2.6208	1.5557	3.0200	2.5831	3.2629	2.1756	2.1662	1.0980	3.0439	1.0983	3.5188	2.1728	4.0960	2.1956	2.8857	2.7202	3.7828	3.5115	4.1826
C3	1.5541	2.6208		3.0200	1.5557	3.2629	2.5831	2.1662	2.1756	3.0439	1.0980	3.5188	1.0983	4.0960	2.1728	2.8857	2.1956	3.7828	2.7202	4.1826	3.5115
C4	2.6193	1.5557	3.0200		3.1369	1.5535	2.6197	3.0367	3.5203	2.1645	2.9705	2.1855	4.1001	1.0986	4.1854	1.0983	3.3441	2.1613	2.9257	2.1778	3.5377
C5	2.6193	3.0200	1.5557	3.1369		2.6197	1.5535	3.5203	3.0367	2.9705	2.1645	4.1001	2.1855	4.1854	1.0986	3.3441	1.0983	2.9257	2.1613	3.5377	2.1778
C6	3.4422	2.5831	3.2629	1.5535	2.6197		1.5489	4.1437	4.2074	2.6116	3.2923	3.4650	4.3208	2.1596	3.5254	2.1906	2.8220	1.0992	2.1709	1.0992	2.1610
C7	3.4422	3.2629	2.5831	2.6197	1.5535	1.5489		4.2074	4.1437	3.2923	2.6116	4.3208	3.4650	3.5254	2.1596	2.8220	2.1906	2.1709	1.0992	2.1610	1.0992
H8	1.0984	2.1756	2.1662	3.0367	3.5203	4.1437	4.2074		1.7661	3.0514	2.3760	2.3653	2.5746	3.7742	4.3120	2.8072	3.7722	4.6145	4.2991	5.0044	5.2602
H9	1.0984	2.1662	2.1756	3.5203	3.0367	4.2074	4.1437	1.7661		2.3760	3.0514	2.5746	2.3653	4.3120	3.7742	3.7722	2.8072	4.2991	4.6145	5.2602	5.0044
H10	2.1812	1.0980	3.0439	2.1645	2.9705	2.6116	3.2923	3.0514	2.3760		3.6952	1.7616	3.8654	2.6619	4.0132	3.0522	2.4580	2.3038	4.0781	3.6075	3.9990
H11	2.1812	3.0439	1.0980	2.9705	2.1645	3.2923	2.6116	2.3760	3.0514	3.6952		3.8654	1.7616	4.0132	2.6619	2.4580	3.0522	4.0781	2.3038	3.9990	3.6075
H12	2.1620	1.0983	3.5188	2.1855	4.1001	3.4650	4.3208	2.3653	2.5746	1.7616	3.8654		4.3096	2.3376	5.1615	2.7157	3.9150	3.5374	4.7728	4.2546	5.2385
H13	2.1620	3.5188	1.0983	4.1001	2.1855	4.3208	3.4650	2.5746	2.3653	3.8654	1.7616	4.3096		5.1615	2.3376	3.9150	2.7157	4.7728	3.5374	5.2385	4.2546
H14	3.4921	2.1728	4.0960	1.0986	4.1854	2.1596	3.5254	3.7742	4.3120	2.6619	4.0132	2.3376	5.1615		5.2372	1.7677	4.2787	2.5270	3.8195	2.3960	4.3094
H15	3.4921	4.0960	2.1728	4.1854	1.0986	3.5254	2.1596	4.3120	3.7742	4.0132	2.6619	5.1615	2.3376	5.2372		4.2787	1.7677	3.8195	2.5270	4.3094	2.3960
H16	2.7115	2.1956	2.8857	1.0983	3.3441	2.1906	2.8220	2.8072	3.7722	3.0522	2.4580	2.7157	3.9150	1.7677	4.2787		3.8469	3.0751	2.7066	2.5837	3.8390
H17	2.7115	2.8857	2.1956	3.3441	1.0983	2.8220	2.1906	3.7722	2.8072	2.4580	3.0522	3.9150	2.7157	4.2787	1.7677	3.8469		2.7066	3.0751	3.8390	2.5837
H18	3.7667	2.7202	3.7828	2.1613	2.9257	1.0992	2.1709	4.6145	4.2991	2.3038	4.0781	3.5374	4.7728	2.5270	3.8195	3.0751	2.7066		3.0682	1.7687	2.4420
H19	3.7667	3.7828	2.7202	2.9257	2.1613	2.1709	1.0992	4.2991	4.6145	4.0781	2.3038	4.7728	3.5374	3.8195	2.5270	2.7066	3.0751	3.0682		2.4420	1.7687
H20	4.4271	3.5115	4.1826	2.1778	3.5377	1.0992	2.1610	5.0044	5.2602	3.6075	3.9990	4.2546	5.2385	2.3960	4.3094	2.5837	3.8390	1.7687	2.4420		2.4791
H21	4.4271	4.1826	3.5115	3.5377	2.1778	2.1610	1.0992	5.2602	5.0044	3.9990	3.6075	5.2385	4.2546	4.3094	2.3960	3.8390	2.5837	2.4420	1.7687	2.4791

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.757	C1	C2	H10	109.455
C1	C2	H12	107.962	C1	C3	C5	114.757
C1	C3	H11	109.455	C1	C3	H13	107.962
C2	C1	C3	114.957	C2	C1	H8	109.005
C2	C1	H9	108.284	C2	C4	C6	112.358
C2	C4	H14	108.663	C2	C4	H16	110.452
C3	C1	H8	108.284	C3	C1	H9	109.005
C3	C5	C7	112.358	C3	C5	H15	108.663
C3	C5	H17	110.452	C4	C2	H10	108.061
C4	C2	H12	109.658	C4	C6	C7	115.220
C4	C6	H18	107.897	C4	C6	H20	109.170
C5	C3	H11	108.061	C5	C3	H13	109.658
C5	C7	C6	115.220	C5	C7	H19	107.897
C5	C7	H21	109.170	C6	C4	H14	107.804
C6	C4	H16	110.223	C6	C7	H19	108.947
C6	C7	H21	108.190	C7	C5	H15	107.804
C7	C5	H17	110.223	C7	C6	H18	108.947
C7	C6	H20	108.190	H8	C1	H9	107.025
H10	C2	H12	106.652	H11	C3	H13	106.652
H14	C4	H16	107.154	H15	C5	H17	107.154
H18	C6	H20	107.132	H19	C7	H21	107.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)