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	-274.486432
Energy at 298.15K	-274.503289
HF Energy	-273.294032
Nuclear repulsion energy	330.035374

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	3123	2963	6.16
2	A	3117	2957	17.89
3	A	3107	2947	56.41
4	A	3076	2918	22.09
5	A	3068	2910	7.42
6	A	3063	2906	7.31
7	A	3059	2902	27.58
8	A	1525	1446	0.33
9	A	1509	1431	5.74
10	A	1501	1424	0.26
11	A	1499	1422	0.00
12	A	1416	1343	0.15
13	A	1413	1340	0.93
14	A	1386	1315	0.64
15	A	1329	1261	0.06
16	A	1319	1251	1.67
17	A	1244	1180	0.51
18	A	1230	1166	0.05
19	A	1156	1097	0.07
20	A	1065	1010	0.40
21	A	1050	996	0.01
22	A	977	927	1.50
23	A	868	824	0.20
24	A	855	811	1.33
25	A	759	720	0.01
26	A	509	482	0.10
27	A	404	383	0.00
28	A	307	291	0.00
29	A	172	163	0.00
30	B	3133	2972	96.66
31	B	3122	2962	73.10
32	B	3116	2955	45.27
33	B	3107	2948	9.21
34	B	3070	2912	40.91
35	B	3064	2907	34.95
36	B	3057	2900	21.96
37	B	1519	1441	20.14
38	B	1501	1424	7.82
39	B	1496	1419	0.78
40	B	1410	1337	0.85
41	B	1398	1326	0.03
42	B	1393	1322	0.75
43	B	1359	1289	0.18
44	B	1323	1255	0.98
45	B	1238	1174	0.54
46	B	1220	1157	0.90
47	B	1166	1106	0.45
48	B	1050	996	0.24
49	B	1038	984	0.63
50	B	974	924	2.31
51	B	882	837	0.30
52	B	830	787	2.56
53	B	743	705	1.26
54	B	497	471	0.23
55	B	333	316	0.02
56	B	271	257	0.05
57	B	144	136	0.03

Unscaled Zero Point Vibrational Energy (zpe) 44277.7 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 42001.8 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 MP2=FULL/6-311G**

A	B	C
0.10595	0.09525	0.05791

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	1.774
C2	0.737	1.068	0.954
C3	-0.737	-1.068	0.954
C4	0.000	1.557	-0.300
C5	0.000	-1.557	-0.300
C6	0.297	0.705	-1.538
C7	-0.297	-0.705	-1.538
H8	-0.728	0.490	2.432
H9	0.728	-0.490	2.432
H10	1.713	0.679	0.641
H11	-1.713	-0.679	0.641
H12	0.949	1.916	1.615
H13	-0.949	-1.916	1.615
H14	0.316	2.584	-0.516
H15	-0.316	-2.584	-0.516
H16	-1.082	1.598	-0.117
H17	1.082	-1.598	-0.117
H18	1.388	0.633	-1.642
H19	-1.388	-0.633	-1.642
H20	-0.065	1.228	-2.432
H21	0.065	-1.228	-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		1.5342	1.5342	2.5929	2.5929	3.3991	3.3991	1.0968	1.0968	2.1633	2.1633	2.1439	2.1439	3.4668	3.4668	2.7018	2.7018	3.7410	3.7410	4.3817	4.3817
C2	1.5342		2.5941	1.5345	3.0006	2.5568	3.2283	2.1588	2.1472	1.0970	3.0249	1.0960	3.4897	2.1535	4.0747	2.1763	2.8938	2.7118	3.7612	3.4835	4.1455
C3	1.5342	2.5941		3.0006	1.5345	3.2283	2.5568	2.1472	2.1588	3.0249	1.0970	3.4897	1.0960	4.0747	2.1535	2.8938	2.1763	3.7612	2.7118	4.1455	3.4835
C4	2.5929	1.5345	3.0006		3.1141	1.5326	2.5957	3.0213	3.4903	2.1427	2.9696	2.1668	4.0776	1.0960	4.1587	1.0980	3.3408	2.1408	2.9197	2.1585	3.5080
C5	2.5929	3.0006	1.5345	3.1141		2.5957	1.5326	3.4903	3.0213	2.9696	2.1427	4.0776	2.1668	4.1587	1.0960	3.3408	1.0980	2.9197	2.1408	3.5080	2.1585
C6	3.3991	2.5568	3.2283	1.5326	2.5957		1.5295	4.1058	4.1684	2.5990	3.2716	3.4401	4.2851	2.1395	3.4981	2.1727	2.8180	1.0984	2.1540	1.0970	2.1417
C7	3.3991	3.2283	2.5568	2.5957	1.5326	1.5295		4.1684	4.1058	3.2716	2.5990	4.2851	3.4401	3.4981	2.1395	2.8180	2.1727	2.1540	1.0984	2.1417	1.0970
H8	1.0968	2.1588	2.1472	3.0213	3.4903	4.1058	4.1684		1.7547	3.0334	2.3551	2.3473	2.5507	3.7631	4.2790	2.8016	3.7593	4.5927	4.2772	4.9638	5.2189
H9	1.0968	2.1472	2.1588	3.4903	3.0213	4.1684	4.1058	1.7547		2.3551	3.0334	2.5507	2.3473	4.2790	3.7631	3.7593	2.8016	4.2772	4.5927	5.2189	4.9638
H10	2.1633	1.0970	3.0249	2.1427	2.9696	2.5990	3.2716	3.0334	2.3551		3.6857	1.7503	3.8430	2.6305	4.0127	3.0386	2.4816	2.3063	4.0682	3.5924	3.9740
H11	2.1633	3.0249	1.0970	2.9696	2.1427	3.2716	2.5990	2.3551	3.0334	3.6857		3.8430	1.7503	4.0127	2.6305	2.4816	3.0386	4.0682	2.3063	3.9740	3.5924
H12	2.1439	1.0960	3.4897	2.1668	4.0776	3.4401	4.2851	2.3473	2.5507	1.7503	3.8430		4.2759	2.3209	5.1370	2.6877	3.9200	3.5280	4.7503	4.2283	5.2000
H13	2.1439	3.4897	1.0960	4.0776	2.1668	4.2851	3.4401	2.5507	2.3473	3.8430	1.7503	4.2759		5.1370	2.3209	3.9200	2.6877	4.7503	3.5280	5.2000	4.2283
H14	3.4668	2.1535	4.0747	1.0960	4.1587	2.1395	3.4981	3.7631	4.2790	2.6305	4.0127	2.3209	5.1370		5.2065	1.7564	4.2707	2.4949	3.8107	2.3783	4.2737
H15	3.4668	4.0747	2.1535	4.1587	1.0960	3.4981	2.1395	4.2790	3.7631	4.0127	2.6305	5.1370	2.3209	5.2065		4.2707	1.7564	3.8107	2.4949	4.2737	2.3783
H16	2.7018	2.1763	2.8938	1.0980	3.3408	2.1727	2.8180	2.8016	3.7593	3.0386	2.4816	2.6877	3.9200	1.7564	4.2707		3.8603	3.0594	2.7201	2.5556	3.8292
H17	2.7018	2.8938	2.1763	3.3408	1.0980	2.8180	2.1727	3.7593	2.8016	2.4816	3.0386	3.9200	2.6877	4.2707	1.7564	3.8603		2.7201	3.0594	3.8292	2.5556
H18	3.7410	2.7118	3.7612	2.1408	2.9197	1.0984	2.1540	4.5927	4.2772	2.3063	4.0682	3.5280	4.7503	2.4949	3.8107	3.0594	2.7201		3.0512	1.7577	2.4159
H19	3.7410	3.7612	2.7118	2.9197	2.1408	2.1540	1.0984	4.2772	4.5927	4.0682	2.3063	4.7503	3.5280	3.8107	2.4949	2.7201	3.0594	3.0512		2.4159	1.7577
H20	4.3817	3.4835	4.1455	2.1585	3.5080	1.0970	2.1417	4.9638	5.2189	3.5924	3.9740	4.2283	5.2000	2.3783	4.2737	2.5556	3.8292	1.7577	2.4159		2.4589
H21	4.3817	4.1455	3.4835	3.5080	2.1585	2.1417	1.0970	5.2189	4.9638	3.9740	3.5924	5.2000	4.2283	4.2737	2.3783	3.8292	2.5556	2.4159	1.7577	2.4589

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.336	C1	C2	H10	109.483
C1	C2	H12	108.035	C1	C3	C5	115.336
C1	C3	H11	109.483	C1	C3	H13	108.035
C2	C1	C3	115.430	C2	C1	H8	109.143
C2	C1	H9	108.247	C2	C4	C6	112.950
C2	C4	H14	108.757	C2	C4	H16	110.423
C3	C1	H8	108.247	C3	C1	H9	109.143
C3	C5	C7	112.950	C3	C5	H15	108.757
C3	C5	H17	110.423	C4	C2	H10	107.877
C4	C2	H12	109.797	C4	C6	C7	115.926
C4	C6	H18	107.774	C4	C6	H20	109.223
C5	C3	H11	107.877	C5	C3	H13	109.797
C5	C7	C6	115.926	C5	C7	H19	107.774
C5	C7	H21	109.223	C6	C4	H14	107.810
C6	C4	H16	110.277	C6	C7	H19	109.002
C6	C7	H21	108.130	C7	C5	H15	107.810
C7	C5	H17	110.277	C7	C6	H18	109.002
C7	C6	H20	108.130	H8	C1	H9	106.249
H10	C2	H12	105.910	H11	C3	H13	105.910
H14	C4	H16	106.362	H15	C5	H17	106.362
H18	C6	H20	106.384	H19	C7	H21	106.384

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)