CCCBDB calculation results Page

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

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-274.100971
Energy at 298.15K	-274.118047
HF Energy	-273.276453
Nuclear repulsion energy	330.271403

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 CISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	2946	5.45
2	A	3175	2938	30.55
3	A	3167	2931	91.14
4	A	3150	2915	25.42
5	A	3137	2902	6.89
6	A	3131	2897	22.91
7	A	3130	2896	7.25
8	A	1606	1486	0.34
9	A	1589	1471	6.81
10	A	1581	1463	0.36
11	A	1577	1460	0.02
12	A	1495	1383	0.26
13	A	1489	1378	0.32
14	A	1463	1353	0.51
15	A	1392	1288	0.07
16	A	1383	1279	1.87
17	A	1308	1210	0.56
18	A	1293	1197	0.11
19	A	1187	1098	0.03
20	A	1113	1029	0.53
21	A	1079	999	0.01
22	A	1018	942	1.88
23	A	898	831	0.20
24	A	881	815	1.76
25	A	775	717	0.01
26	A	539	498	0.13
27	A	413	382	0.00
28	A	322	298	0.00
29	A	176	163	0.00
30	B	3193	2955	161.44
31	B	3181	2944	109.79
32	B	3174	2937	67.21
33	B	3162	2926	11.81
34	B	3139	2905	31.90
35	B	3134	2900	32.54
36	B	3126	2893	20.77
37	B	1600	1480	21.40
38	B	1583	1465	8.77
39	B	1576	1458	1.05
40	B	1486	1375	0.29
41	B	1478	1368	0.09
42	B	1471	1361	0.80
43	B	1435	1328	0.18
44	B	1386	1282	0.96
45	B	1306	1209	0.98
46	B	1277	1181	1.34
47	B	1205	1115	0.21
48	B	1090	1009	0.50
49	B	1072	992	0.57
50	B	1020	944	3.50
51	B	915	846	0.43
52	B	857	793	2.91
53	B	773	716	1.43
54	B	518	479	0.45
55	B	347	321	0.03
56	B	286	264	0.04
57	B	135	124	0.03

Unscaled Zero Point Vibrational Energy (zpe) 45786.0 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 42365.8 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 CISD/6-311G*

A	B	C
0.10542	0.09569	0.05761

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

Geometric Data calculated at CISD/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.767
C2	0.715	1.088	0.960
C3	-0.715	-1.088	0.960
C4	0.000	1.563	-0.307
C5	0.000	-1.563	-0.307
C6	0.298	0.702	-1.535
C7	-0.298	-0.702	-1.535
H8	-0.733	0.467	2.426
H9	0.733	-0.467	2.426
H10	1.709	0.740	0.679
H11	-1.709	-0.740	0.679
H12	0.883	1.937	1.622
H13	-0.883	-1.937	1.622
H14	0.325	2.579	-0.528
H15	-0.325	-2.579	-0.528
H16	-1.076	1.625	-0.139
H17	1.076	-1.625	-0.139
H18	1.382	0.631	-1.644
H19	-1.382	-0.631	-1.644
H20	-0.058	1.220	-2.426
H21	0.058	-1.220	-2.426

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		1.5319	1.5319	2.5974	2.5974	3.3893	3.3893	1.0902	1.0902	2.1567	2.1567	2.1337	2.1337	3.4679	3.4679	2.7260	2.7260	3.7343	3.7343	4.3677	4.3677
C2	1.5319		2.6043	1.5307	3.0246	2.5593	3.2342	2.1515	2.1369	1.0901	3.0489	1.0893	3.4848	2.1424	4.0925	2.1690	2.9496	2.7273	3.7597	3.4761	4.1509
C3	1.5319	2.6043		3.0246	1.5307	3.2342	2.5593	2.1369	2.1515	3.0489	1.0901	3.4848	1.0893	4.0925	2.1424	2.9496	2.1690	3.7597	2.7273	4.1509	3.4761
C4	2.5974	1.5307	3.0246		3.1266	1.5291	2.5943	3.0342	3.4823	2.1377	3.0325	2.1541	4.0931	1.0894	4.1611	1.0913	3.3692	2.1371	2.9174	2.1476	3.4988
C5	2.5974	3.0246	1.5307	3.1266		2.5943	1.5291	3.4823	3.0342	3.0325	2.1377	4.0931	2.1541	4.1611	1.0894	3.3692	1.0913	2.9174	2.1371	3.4988	2.1476
C6	3.3893	2.5593	3.2342	1.5291	2.5943		1.5261	4.0995	4.1526	2.6255	3.3180	3.4401	4.2813	2.1301	3.4888	2.1657	2.8236	1.0916	2.1474	1.0903	2.1326
C7	3.3893	3.2342	2.5593	2.5943	1.5291	1.5261		4.1526	4.0995	3.3180	2.6255	4.2813	3.4401	3.4888	2.1301	2.8236	2.1657	2.1474	1.0916	2.1326	1.0903
H8	1.0902	2.1515	2.1369	3.0342	3.4823	4.0995	4.1526		1.7376	3.0143	2.3367	2.3274	2.5393	3.7823	4.2625	2.8346	3.7715	4.5893	4.2650	4.9563	5.1973
H9	1.0902	2.1369	2.1515	3.4823	3.0342	4.1526	4.0995	1.7376		2.3367	3.0143	2.5393	2.3274	4.2625	3.7823	3.7715	2.8346	4.2650	4.5893	5.1973	4.9563
H10	2.1567	1.0901	3.0489	2.1377	3.0325	2.6255	3.3180	3.0143	2.3367		3.7240	1.7337	3.8433	2.5988	4.0756	3.0346	2.5807	2.3486	4.1021	3.6045	4.0262
H11	2.1567	3.0489	1.0901	3.0325	2.1377	3.3180	2.6255	2.3367	3.0143	3.7240		3.8433	1.7337	4.0756	2.5988	2.5807	3.0346	4.1021	2.3486	4.0262	3.6045
H12	2.1337	1.0893	3.4848	2.1541	4.0931	3.4401	4.2813	2.3274	2.5393	1.7337	3.8433		4.2576	2.3120	5.1459	2.6525	3.9782	3.5531	4.7319	4.2175	5.1998
H13	2.1337	3.4848	1.0893	4.0931	2.1541	4.2813	3.4401	2.5393	2.3274	3.8433	1.7337	4.2576		5.1459	2.3120	3.9782	2.6525	4.7319	3.5531	5.1998	4.2175
H14	3.4679	2.1424	4.0925	1.0894	4.1611	2.1301	3.4888	3.7823	4.2625	2.5988	4.0756	2.3120	5.1459		5.1993	1.7399	4.2884	2.4817	3.8031	2.3658	4.2556
H15	3.4679	4.0925	2.1424	4.1611	1.0894	3.4888	2.1301	4.2625	3.7823	4.0756	2.5988	5.1459	2.3120	5.1993		4.2884	1.7399	3.8031	2.4817	4.2556	2.3658
H16	2.7260	2.1690	2.9496	1.0913	3.3692	2.1657	2.8236	2.8346	3.7715	3.0346	2.5807	2.6525	3.9782	1.7399	4.2884		3.8983	3.0493	2.7291	2.5368	3.8227
H17	2.7260	2.9496	2.1690	3.3692	1.0913	2.8236	2.1657	3.7715	2.8346	2.5807	3.0346	3.9782	2.6525	4.2884	1.7399	3.8983		2.7291	3.0493	3.8227	2.5368
H18	3.7343	2.7273	3.7597	2.1371	2.9174	1.0916	2.1474	4.5893	4.2650	2.3486	4.1021	3.5531	4.7319	2.4817	3.8031	3.0493	2.7291		3.0379	1.7409	2.4064
H19	3.7343	3.7597	2.7273	2.9174	2.1371	2.1474	1.0916	4.2650	4.5893	4.1021	2.3486	4.7319	3.5531	3.8031	2.4817	2.7291	3.0493	3.0379		2.4064	1.7409
H20	4.3677	3.4761	4.1509	2.1476	3.4988	1.0903	2.1326	4.9563	5.1973	3.6045	4.0262	4.2175	5.1998	2.3658	4.2556	2.5368	3.8227	1.7409	2.4064		2.4429
H21	4.3677	4.1509	3.4761	3.4988	2.1476	2.1326	1.0903	5.1973	4.9563	4.0262	3.6045	5.1998	4.2175	4.2556	2.3658	3.8227	2.5368	2.4064	1.7409	2.4429

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.013	C1	C2	H10	109.532
C1	C2	H12	107.791	C1	C3	C5	116.013
C1	C3	H11	109.532	C1	C3	H13	107.791
C2	C1	C3	116.432	C2	C1	H8	109.121
C2	C1	H9	107.983	C2	C4	C6	113.531
C2	C4	H14	108.531	C2	C4	H16	110.517
C3	C1	H8	107.983	C3	C1	H9	109.121
C3	C5	C7	113.531	C3	C5	H15	108.531
C3	C5	H17	110.517	C4	C2	H10	108.135
C4	C2	H12	109.456	C4	C6	C7	116.238
C4	C6	H18	108.110	C4	C6	H20	109.001
C5	C3	H11	108.135	C5	C3	H13	109.456
C5	C7	C6	116.238	C5	C7	H19	108.110
C5	C7	H21	109.001	C6	C4	H14	107.691
C6	C4	H16	110.367	C6	C7	H19	109.107
C6	C7	H21	108.039	C7	C5	H15	107.691
C7	C5	H17	110.367	C7	C6	H18	109.107
C7	C6	H20	108.039	H8	C1	H9	105.683
H10	C2	H12	105.401	H11	C3	H13	105.401
H14	C4	H16	105.857	H15	C5	H17	105.857
H18	C6	H20	105.863	H19	C7	H21	105.863

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: CISD/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: CISD/6-311G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)