CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-272.442877
Energy at 298.15K	-272.459695
HF Energy	-271.718662
Nuclear repulsion energy	326.031410

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 QCISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3055	2936	0.45
2	A	3052	2933	17.86
3	A	3037	2919	55.15
4	A	3025	2908	19.09
5	A	3014	2896	14.41
6	A	3007	2890	4.71
7	A	3005	2889	13.36
8	A	1581	1519	0.21
9	A	1566	1505	4.07
10	A	1564	1503	0.09
11	A	1560	1499	0.43
12	A	1435	1379	0.71
13	A	1427	1372	0.02
14	A	1404	1349	0.01
15	A	1354	1302	0.42
16	A	1349	1296	0.66
17	A	1271	1221	0.10
18	A	1261	1212	0.06
19	A	1116	1073	0.07
20	A	1088	1045	1.44
21	A	1005	966	0.25
22	A	980	942	1.67
23	A	871	837	0.79
24	A	815	783	1.03
25	A	720	692	0.00
26	A	521	501	0.25
27	A	406	391	0.00
28	A	310	298	0.01
29	A	175	168	0.01
30	B	3069	2949	112.27
31	B	3055	2937	47.03
32	B	3046	2927	44.86
33	B	3035	2917	14.56
34	B	3015	2897	30.01
35	B	3013	2895	20.29
36	B	3001	2884	11.75
37	B	1584	1522	20.10
38	B	1559	1499	5.19
39	B	1559	1498	1.80
40	B	1442	1386	0.74
41	B	1424	1369	0.01
42	B	1407	1352	0.08
43	B	1401	1347	0.29
44	B	1352	1299	0.39
45	B	1264	1215	0.78
46	B	1244	1196	0.82
47	B	1127	1083	0.04
48	B	1070	1028	1.00
49	B	1001	962	0.54
50	B	976	938	2.19
51	B	882	847	1.21
52	B	804	773	2.43
53	B	756	726	1.85
54	B	504	484	0.48
55	B	338	325	0.07
56	B	274	263	0.18
57	B	136	130	0.01

Unscaled Zero Point Vibrational Energy (zpe) 44152.9 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 42435.3 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 QCISD/3-21G*

A	B	C
0.10358	0.09251	0.05654

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

Geometric Data calculated at QCISD/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.803
C2	0.761	1.074	0.966
C3	-0.761	-1.074	0.966
C4	0.000	1.574	-0.303
C5	0.000	-1.574	-0.303
C6	0.314	0.711	-1.563
C7	-0.314	-0.711	-1.563
H8	-0.728	0.506	2.459
H9	0.728	-0.506	2.459
H10	1.733	0.667	0.644
H11	-1.733	-0.667	0.644
H12	0.979	1.928	1.627
H13	-0.979	-1.928	1.627
H14	0.313	2.609	-0.516
H15	-0.313	-2.609	-0.516
H16	-1.086	1.594	-0.116
H17	1.086	-1.594	-0.116
H18	1.410	0.620	-1.648
H19	-1.410	-0.620	-1.648
H20	-0.039	1.243	-2.462
H21	0.039	-1.243	-2.462

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		1.5598	1.5598	2.6288	2.6288	3.4542	3.4542	1.1023	1.1023	2.1891	2.1891	2.1693	2.1693	3.5045	3.5045	2.7212	2.7212	3.7792	3.7792	4.4426	4.4426
C2	1.5598		2.6317	1.5612	3.0323	2.5929	3.2758	2.1834	2.1737	1.1018	3.0581	1.1020	3.5316	2.1800	4.1119	2.2028	2.8971	2.7311	3.7960	3.5237	4.1994
C3	1.5598	2.6317		3.0323	1.5612	3.2758	2.5929	2.1737	2.1834	3.0581	1.1018	3.5316	1.1020	4.1119	2.1800	2.8971	2.2028	3.7960	2.7311	4.1994	3.5237
C4	2.6288	1.5612	3.0323		3.1473	1.5588	2.6279	3.0488	3.5325	2.1728	2.9864	2.1924	4.1160	1.1023	4.1996	1.1020	3.3541	2.1698	2.9340	2.1848	3.5493
C5	2.6288	3.0323	1.5612	3.1473		2.6279	1.5588	3.5325	3.0488	2.9864	2.1728	4.1160	2.1924	4.1996	1.1023	3.3541	1.1020	2.9340	2.1698	3.5493	2.1848
C6	3.4542	2.5929	3.2758	1.5588	2.6279		1.5544	4.1590	4.2217	2.6237	3.3098	3.4778	4.3367	2.1672	3.5369	2.1979	2.8289	1.1031	2.1790	1.1028	2.1685
C7	3.4542	3.2758	2.5929	2.6279	1.5588	1.5544		4.2217	4.1590	3.3098	2.6237	4.3367	3.4778	3.5369	2.1672	2.8289	2.1979	2.1790	1.1031	2.1685	1.1028
H8	1.1023	2.1834	2.1737	3.0488	3.5325	4.1590	4.2217		1.7721	3.0618	2.3834	2.3721	2.5841	3.7887	4.3268	2.8185	3.7854	4.6312	4.3127	5.0230	5.2781
H9	1.1023	2.1737	2.1834	3.5325	3.0488	4.2217	4.1590	1.7721		2.3834	3.0618	2.5841	2.3721	4.3268	3.7887	3.7854	2.8185	4.3127	4.6312	5.2781	5.0230
H10	2.1891	1.1018	3.0581	2.1728	2.9864	2.6237	3.3098	3.0618	2.3834		3.7138	1.7677	3.8800	2.6706	4.0325	3.0633	2.4716	2.3151	4.0968	3.6217	4.0201
H11	2.1891	3.0581	1.1018	2.9864	2.1728	3.3098	2.6237	2.3834	3.0618	3.7138		3.8800	1.7677	4.0325	2.6706	2.4716	3.0633	4.0968	2.3151	4.0201	3.6217
H12	2.1693	1.1020	3.5316	2.1924	4.1160	3.4778	4.3367	2.3721	2.5841	1.7677	3.8800		4.3243	2.3449	5.1808	2.7228	3.9312	3.5527	4.7876	4.2688	5.2587
H13	2.1693	3.5316	1.1020	4.1160	2.1924	4.3367	3.4778	2.5841	2.3721	3.8800	1.7677	4.3243		5.1808	2.3449	3.9312	2.7228	4.7876	3.5527	5.2587	4.2688
H14	3.5045	2.1800	4.1119	1.1023	4.1996	2.1672	3.5369	3.7887	4.3268	2.6706	4.0325	2.3449	5.1808		5.2550	1.7737	4.2922	2.5380	3.8305	2.4034	4.3241
H15	3.5045	4.1119	2.1800	4.1996	1.1023	3.5369	2.1672	4.3268	3.7887	4.0325	2.6706	5.1808	2.3449	5.2550		4.2922	1.7737	3.8305	2.5380	4.3241	2.4034
H16	2.7212	2.2028	2.8971	1.1020	3.3541	2.1979	2.8289	2.8185	3.7854	3.0633	2.4716	2.7228	3.9312	1.7737	4.2922		3.8579	3.0862	2.7116	2.5925	3.8494
H17	2.7212	2.8971	2.2028	3.3541	1.1020	2.8289	2.1979	3.7854	2.8185	2.4716	3.0633	3.9312	2.7228	4.2922	1.7737	3.8579		2.7116	3.0862	3.8494	2.5925
H18	3.7792	2.7311	3.7960	2.1698	2.9340	1.1031	2.1790	4.6312	4.3127	2.3151	4.0968	3.5527	4.7876	2.5380	3.8305	3.0862	2.7116		3.0796	1.7747	2.4514
H19	3.7792	3.7960	2.7311	2.9340	2.1698	2.1790	1.1031	4.3127	4.6312	4.0968	2.3151	4.7876	3.5527	3.8305	2.5380	2.7116	3.0862	3.0796		2.4514	1.7747
H20	4.4426	3.5237	4.1994	2.1848	3.5493	1.1028	2.1685	5.0230	5.2781	3.6217	4.0201	4.2688	5.2587	2.4034	4.3241	2.5925	3.8494	1.7747	2.4514		2.4872
H21	4.4426	4.1994	3.5237	3.5493	2.1848	2.1685	1.1028	5.2781	5.0230	4.0201	3.6217	5.2587	4.2688	4.3241	2.4034	3.8494	2.5925	2.4514	1.7747	2.4872

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.767	C1	C2	H10	109.466
C1	C2	H12	107.936	C1	C3	C5	114.767
C1	C3	H11	109.466	C1	C3	H13	107.936
C2	C1	C3	115.047	C2	C1	H8	109.000
C2	C1	H9	108.254	C2	C4	C6	112.410
C2	C4	H14	108.641	C2	C4	H16	110.418
C3	C1	H8	108.254	C3	C1	H9	109.000
C3	C5	C7	112.410	C3	C5	H15	108.641
C3	C5	H17	110.418	C4	C2	H10	108.112
C4	C2	H12	109.607	C4	C6	C7	115.155
C4	C6	H18	107.973	C4	C6	H20	109.139
C5	C3	H11	108.112	C5	C3	H13	109.607
C5	C7	C6	115.155	C5	C7	H19	107.973
C5	C7	H21	109.139	C6	C4	H14	107.826
C6	C4	H16	110.201	C6	C7	H19	108.973
C6	C7	H21	108.190	C7	C5	H15	107.826
C7	C5	H17	110.201	C7	C6	H18	108.973
C7	C6	H20	108.190	H8	C1	H9	106.999
H10	C2	H12	106.657	H11	C3	H13	106.657
H14	C4	H16	107.158	H15	C5	H17	107.158
H18	C6	H20	107.129	H19	C7	H21	107.129

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)