CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-274.230053
Energy at 298.15K	-274.246934
HF Energy	-273.228701
Nuclear repulsion energy	328.697590

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	2942	4.65
2	A	3083	2936	21.05
3	A	3075	2929	76.87
4	A	3055	2909	19.09
5	A	3045	2900	8.22
6	A	3039	2894	10.84
7	A	3038	2893	15.13
8	A	1567	1492	0.28
9	A	1551	1477	4.42
10	A	1543	1469	0.02
11	A	1541	1468	0.18
12	A	1449	1380	0.21
13	A	1441	1373	1.00
14	A	1418	1350	2.00
15	A	1347	1283	0.01
16	A	1338	1275	1.53
17	A	1268	1208	0.57
18	A	1255	1195	0.11
19	A	1162	1106	0.04
20	A	1083	1032	0.36
21	A	1055	1005	0.01
22	A	993	945	1.64
23	A	878	836	0.25
24	A	862	821	1.19
25	A	760	724	0.01
26	A	526	501	0.18
27	A	406	387	0.00
28	A	316	301	0.00
29	A	174	166	0.00
30	B	3099	2951	129.36
31	B	3088	2941	80.37
32	B	3082	2935	58.00
33	B	3072	2925	10.54
34	B	3046	2901	32.42
35	B	3043	2898	28.70
36	B	3035	2890	17.02
37	B	1561	1487	16.34
38	B	1544	1471	6.29
39	B	1539	1466	0.70
40	B	1440	1371	1.47
41	B	1434	1365	0.19
42	B	1426	1358	1.46
43	B	1392	1326	0.13
44	B	1341	1277	1.09
45	B	1264	1203	0.63
46	B	1240	1181	1.22
47	B	1178	1122	0.23
48	B	1061	1011	0.37
49	B	1048	998	0.44
50	B	993	945	2.27
51	B	893	851	0.34
52	B	839	799	2.12
53	B	757	721	1.19
54	B	506	482	0.24
55	B	341	324	0.03
56	B	278	265	0.05
57	B	136	129	0.02

Unscaled Zero Point Vibrational Energy (zpe) 44515.3 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 42391.9 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/6-31G*

A	B	C
0.10466	0.09480	0.05724

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.775
C2	0.723	1.088	0.962
C3	-0.723	-1.088	0.962
C4	0.000	1.567	-0.307
C5	0.000	-1.567	-0.307
C6	0.300	0.705	-1.541
C7	-0.300	-0.705	-1.541
H8	-0.737	0.476	2.439
H9	0.737	-0.476	2.439
H10	1.720	0.726	0.669
H11	-1.720	-0.726	0.669
H12	0.905	1.943	1.629
H13	-0.905	-1.943	1.629
H14	0.323	2.595	-0.528
H15	-0.323	-2.595	-0.528
H16	-1.086	1.622	-0.134
H17	1.086	-1.622	-0.134
H18	1.394	0.630	-1.646
H19	-1.394	-0.630	-1.646
H20	-0.056	1.229	-2.442
H21	0.056	-1.229	-2.442

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		1.5383	1.5383	2.6057	2.6057	3.4038	3.4038	1.1004	1.1004	2.1700	2.1700	2.1482	2.1482	3.4848	3.4848	2.7301	2.7301	3.7481	3.7481	4.3925	4.3925
C2	1.5383		2.6121	1.5373	3.0302	2.5679	3.2450	2.1650	2.1506	1.1006	3.0569	1.0998	3.5041	2.1573	4.1083	2.1820	2.9450	2.7324	3.7736	3.4949	4.1711
C3	1.5383	2.6121		3.0302	1.5373	3.2450	2.5679	2.1506	2.1650	3.0569	1.1006	3.5041	1.0998	4.1083	2.1573	2.9450	2.1820	3.7736	2.7324	4.1711	3.4949
C4	2.6057	1.5373	3.0302		3.1348	1.5357	2.6037	3.0451	3.5010	2.1496	3.0282	2.1696	4.1096	1.0998	4.1808	1.1015	3.3735	2.1491	2.9271	2.1626	3.5184
C5	2.6057	3.0302	1.5373	3.1348		2.6037	1.5357	3.5010	3.0451	3.0282	2.1496	4.1096	2.1696	4.1808	1.0998	3.3735	1.1015	2.9271	2.1491	3.5184	2.1626
C6	3.4038	2.5679	3.2450	1.5357	2.6037		1.5327	4.1197	4.1748	2.6276	3.3192	3.4571	4.3032	2.1444	3.5079	2.1783	2.8309	1.1019	2.1600	1.1006	2.1470
C7	3.4038	3.2450	2.5679	2.6037	1.5357	1.5327		4.1748	4.1197	3.3192	2.6276	4.3032	3.4571	3.5079	2.1444	2.8309	2.1783	2.1600	1.1019	2.1470	1.1006
H8	1.1004	2.1650	2.1506	3.0451	3.5010	4.1197	4.1748		1.7552	3.0387	2.3541	2.3459	2.5563	3.7973	4.2903	2.8377	3.7874	4.6107	4.2832	4.9852	5.2302
H9	1.1004	2.1506	2.1650	3.5010	3.0451	4.1748	4.1197	1.7552		2.3541	3.0387	2.5563	2.3459	4.2903	3.7973	3.7874	2.8377	4.2832	4.6107	5.2302	4.9852
H10	2.1700	1.1006	3.0569	2.1496	3.0282	2.6276	3.3192	3.0387	2.3541		3.7343	1.7518	3.8644	2.6230	4.0789	3.0538	2.5606	2.3406	4.1113	3.6175	4.0335
H11	2.1700	3.0569	1.1006	3.0282	2.1496	3.3192	2.6276	2.3541	3.0387	3.7343		3.8644	1.7518	4.0789	2.6230	2.5606	3.0538	4.1113	2.3406	4.0335	3.6175
H12	2.1482	1.0998	3.5041	2.1696	4.1096	3.4571	4.3032	2.3459	2.5563	1.7518	3.8644		4.2865	2.3278	5.1726	2.6787	3.9809	3.5630	4.7578	4.2434	5.2300
H13	2.1482	3.5041	1.0998	4.1096	2.1696	4.3032	3.4571	2.5563	2.3459	3.8644	1.7518	4.2865		5.1726	2.3278	3.9809	2.6787	4.7578	3.5630	5.2300	4.2434
H14	3.4848	2.1573	4.1083	1.0998	4.1808	2.1444	3.5079	3.7973	4.2903	2.6230	4.0789	2.3278	5.1726		5.2300	1.7580	4.3033	2.5018	3.8211	2.3816	4.2840
H15	3.4848	4.1083	2.1573	4.1808	1.0998	3.5079	2.1444	4.2903	3.7973	4.0789	2.6230	5.1726	2.3278	5.2300		4.3033	1.7580	3.8211	2.5018	4.2840	2.3816
H16	2.7301	2.1820	2.9450	1.1015	3.3735	2.1783	2.8309	2.8377	3.7874	3.0538	2.5606	2.6787	3.9809	1.7580	4.3033		3.9041	3.0705	2.7301	2.5583	3.8414
H17	2.7301	2.9450	2.1820	3.3735	1.1015	2.8309	2.1783	3.7874	2.8377	2.5606	3.0538	3.9809	2.6787	4.3033	1.7580	3.9041		2.7301	3.0705	3.8414	2.5583
H18	3.7481	2.7324	3.7736	2.1491	2.9271	1.1019	2.1600	4.6107	4.2832	2.3406	4.1113	3.5630	4.7578	2.5018	3.8211	3.0705	2.7301		3.0603	1.7589	2.4246
H19	3.7481	3.7736	2.7324	2.9271	2.1491	2.1600	1.1019	4.2832	4.6107	4.1113	2.3406	4.7578	3.5630	3.8211	2.5018	2.7301	3.0705	3.0603		2.4246	1.7589
H20	4.3925	3.4949	4.1711	2.1626	3.5184	1.1006	2.1470	4.9852	5.2302	3.6175	4.0335	4.2434	5.2300	2.3816	4.2840	2.5583	3.8414	1.7589	2.4246		2.4597
H21	4.3925	4.1711	3.4949	3.5184	2.1626	2.1470	1.1006	5.2302	4.9852	4.0335	3.6175	5.2300	4.2434	4.2840	2.3816	3.8414	2.5583	2.4246	1.7589	2.4597

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.823	C1	C2	H10	109.520
C1	C2	H12	107.882	C1	C3	C5	115.823
C1	C3	H11	109.520	C1	C3	H13	107.882
C2	C1	C3	116.215	C2	C1	H8	109.142
C2	C1	H9	108.033	C2	C4	C6	113.358
C2	C4	H14	108.645	C2	C4	H16	110.471
C3	C1	H8	108.033	C3	C1	H9	109.142
C3	C5	C7	113.358	C3	C5	H15	108.645
C3	C5	H17	110.471	C4	C2	H10	108.004
C4	C2	H12	109.602	C4	C6	C7	116.105
C4	C6	H18	108.007	C4	C6	H20	109.116
C5	C3	H11	108.004	C5	C3	H13	109.602
C5	C7	C6	116.105	C5	C7	H19	108.007
C5	C7	H21	109.116	C6	C4	H14	107.762
C6	C4	H16	110.293	C6	C7	H19	109.043
C6	C7	H21	108.115	C7	C5	H15	107.762
C7	C5	H17	110.293	C7	C6	H18	109.043
C7	C6	H20	108.115	H8	C1	H9	105.787
H10	C2	H12	105.529	H11	C3	H13	105.529
H14	C4	H16	105.993	H15	C5	H17	105.993
H18	C6	H20	105.997	H19	C7	H21	105.997

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: QCISD/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)