CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-270.417270
Energy at 298.15K	-270.433871
HF Energy	-270.044468
Nuclear repulsion energy	323.896872

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3512	3122	0.86
2	A	3509	3119	2.19
3	A	3503	3113	4.20
4	A	3403	3025	1.80
5	A	3399	3021	9.25
6	A	3396	3019	0.31
7	A	3395	3018	6.57
8	A	1743	1549	0.01
9	A	1731	1539	0.09
10	A	1722	1530	0.01
11	A	1717	1526	0.00
12	A	1596	1419	2.19
13	A	1588	1411	0.07
14	A	1556	1383	21.34
15	A	1459	1297	0.70
16	A	1445	1284	2.04
17	A	1370	1218	1.11
18	A	1360	1209	0.38
19	A	1244	1106	0.01
20	A	1176	1046	0.10
21	A	1137	1011	0.00
22	A	1070	951	1.09
23	A	952	846	0.21
24	A	932	828	1.18
25	A	814	724	0.00
26	A	559	497	0.18
27	A	407	362	0.00
28	A	320	285	0.01
29	A	174	154	0.01
30	B	3516	3126	19.64
31	B	3511	3121	4.62
32	B	3507	3117	5.85
33	B	3504	3114	2.30
34	B	3401	3023	13.37
35	B	3399	3021	9.34
36	B	3393	3016	6.52
37	B	1732	1540	0.34
38	B	1725	1533	0.19
39	B	1716	1525	0.53
40	B	1585	1409	0.75
41	B	1574	1399	12.61
42	B	1564	1390	8.90
43	B	1518	1350	0.03
44	B	1446	1285	0.98
45	B	1371	1219	0.62
46	B	1347	1197	1.27
47	B	1264	1124	0.08
48	B	1159	1030	0.31
49	B	1133	1007	0.20
50	B	1073	953	2.49
51	B	966	859	0.64
52	B	905	804	1.96
53	B	819	728	1.15
54	B	521	463	0.58
55	B	357	317	0.05
56	B	285	254	0.19
57	B	120	107	0.00

Unscaled Zero Point Vibrational Energy (zpe) 49297.7 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 43820.7 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/STO-3G

A	B	C
0.10168	0.09165	0.05551

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.809
C2	0.744	1.102	0.978
C3	-0.744	-1.102	0.978
C4	0.000	1.589	-0.312
C5	0.000	-1.589	-0.312
C6	0.320	0.713	-1.570
C7	-0.320	-0.713	-1.570
H8	-0.743	0.486	2.470
H9	0.743	-0.486	2.470
H10	1.744	0.729	0.686
H11	-1.744	-0.729	0.686
H12	0.915	1.969	1.646
H13	-0.915	-1.969	1.646
H14	0.325	2.624	-0.532
H15	-0.325	-2.624	-0.532
H16	-1.092	1.624	-0.138
H17	1.092	-1.624	-0.138
H18	1.419	0.618	-1.660
H19	-1.419	-0.618	-1.660
H20	-0.032	1.246	-2.474
H21	0.032	-1.246	-2.474

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		1.5679	1.5679	2.6505	2.6505	3.4677	3.4677	1.1068	1.1068	2.1982	2.1982	2.1769	2.1769	3.5316	3.5316	2.7610	2.7610	3.7987	3.7987	4.4606	4.4606
C2	1.5679		2.6599	1.5674	3.0764	2.6123	3.3047	2.1942	2.1789	1.1062	3.1030	1.1068	3.5535	2.1849	4.1608	2.2116	2.9672	2.7665	3.8212	3.5415	4.2358
C3	1.5679	2.6599		3.0764	1.5674	3.3047	2.6123	2.1789	2.1942	3.1030	1.1062	3.5535	1.1068	4.1608	2.1849	2.9672	2.2116	3.8212	2.7665	4.2358	3.5415
C4	2.6505	1.5674	3.0764		3.1783	1.5654	2.6427	3.0838	3.5496	2.1855	3.0681	2.1943	4.1629	1.1069	4.2317	1.1064	3.3986	2.1849	2.9500	2.1888	3.5656
C5	2.6505	3.0764	1.5674	3.1783		2.6427	1.5654	3.5496	3.0838	3.0681	2.1855	4.1629	2.1943	4.2317	1.1069	3.3986	1.1064	2.9500	2.1849	3.5656	2.1888
C6	3.4677	2.6123	3.3047	1.5654	2.6427		1.5633	4.1832	4.2350	2.6676	3.3806	3.5028	4.3653	2.1747	3.5540	2.2075	2.8476	1.1070	2.1920	1.1073	2.1771
C7	3.4677	3.3047	2.6123	2.6427	1.5654	1.5633		4.2350	4.1832	3.3806	2.6676	4.3653	3.5028	3.5540	2.1747	2.8476	2.2075	2.1920	1.1070	2.1771	1.1073
H8	1.1068	2.1942	2.1789	3.0838	3.5496	4.1832	4.2350		1.7753	3.0696	2.3792	2.3715	2.5951	3.8371	4.3429	2.8673	3.8242	4.6636	4.3284	5.0522	5.2956
H9	1.1068	2.1789	2.1942	3.5496	3.0838	4.2350	4.1832	1.7753		2.3792	3.0696	2.5951	2.3715	4.3429	3.8371	3.8242	2.8673	4.3284	4.6636	5.2956	5.0522
H10	2.1982	1.1062	3.1030	2.1855	3.0681	2.6676	3.3806	3.0696	2.3792		3.7800	1.7731	3.9072	2.6623	4.1243	3.0858	2.5778	2.3714	4.1623	3.6617	4.1011
H11	2.1982	3.1030	1.1062	3.0681	2.1855	3.3806	2.6676	2.3792	3.0696	3.7800		3.9072	1.7731	4.1243	2.6623	2.5778	3.0858	4.1623	2.3714	4.1011	3.6617
H12	2.1769	1.1068	3.5535	2.1943	4.1629	3.5028	4.3653	2.3715	2.5951	1.7731	3.9072		4.3415	2.3497	5.2321	2.7071	4.0157	3.6068	4.8028	4.2885	5.2998
H13	2.1769	3.5535	1.1068	4.1629	2.1943	4.3653	3.5028	2.5951	2.3715	3.9072	1.7731	4.3415		5.2321	2.3497	4.0157	2.7071	4.8028	3.6068	5.2998	4.2885
H14	3.5316	2.1849	4.1608	1.1069	4.2317	2.1747	3.5540	3.8371	4.3429	2.6623	4.1243	2.3497	5.2321		5.2887	1.7782	4.3354	2.5488	3.8505	2.4078	4.3403
H15	3.5316	4.1608	2.1849	4.2317	1.1069	3.5540	2.1747	4.3429	3.8371	4.1243	2.6623	5.2321	2.3497	5.2887		4.3354	1.7782	3.8505	2.5488	4.3403	2.4078
H16	2.7610	2.2116	2.9672	1.1064	3.3986	2.2075	2.8476	2.8673	3.8242	3.0858	2.5778	2.7071	4.0157	1.7782	4.3354		3.9148	3.1041	2.7297	2.5925	3.8678
H17	2.7610	2.9672	2.2116	3.3986	1.1064	2.8476	2.2075	3.8242	2.8673	2.5778	3.0858	4.0157	2.7071	4.3354	1.7782	3.9148		2.7297	3.1041	3.8678	2.5925
H18	3.7987	2.7665	3.8212	2.1849	2.9500	1.1070	2.1920	4.6636	4.3284	2.3714	4.1623	3.6068	4.8028	2.5488	3.8505	3.1041	2.7297		3.0958	1.7787	2.4619
H19	3.7987	3.8212	2.7665	2.9500	2.1849	2.1920	1.1070	4.3284	4.6636	4.1623	2.3714	4.8028	3.6068	3.8505	2.5488	2.7297	3.1041	3.0958		2.4619	1.7787
H20	4.4606	3.5415	4.2358	2.1888	3.5656	1.1073	2.1771	5.0522	5.2956	3.6617	4.1011	4.2885	5.2998	2.4078	4.3403	2.5925	3.8678	1.7787	2.4619		2.4934
H21	4.4606	4.2358	3.5415	3.5656	2.1888	2.1771	1.1073	5.2956	5.0522	4.1011	3.6617	5.2998	4.2885	4.3403	2.4078	3.8678	2.5925	2.4619	1.7787	2.4934

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.424	C1	C2	H10	109.367
C1	C2	H12	107.705	C1	C3	C5	115.424
C1	C3	H11	109.367	C1	C3	H13	107.705
C2	C1	C3	116.043	C2	C1	H8	109.025
C2	C1	H9	107.861	C2	C4	C6	112.994
C2	C4	H14	108.338	C2	C4	H16	110.419
C3	C1	H8	107.861	C3	C1	H9	109.025
C3	C5	C7	112.994	C3	C5	H15	108.338
C3	C5	H17	110.419	C4	C2	H10	108.424
C4	C2	H12	109.068	C4	C6	C7	115.268
C4	C6	H18	108.468	C4	C6	H20	108.749
C5	C3	H11	108.424	C5	C3	H13	109.068
C5	C7	C6	115.268	C5	C7	H19	108.468
C5	C7	H21	108.749	C6	C4	H14	107.698
C6	C4	H16	110.238	C6	C7	H19	109.155
C6	C7	H21	108.000	C7	C5	H15	107.698
C7	C5	H17	110.238	C7	C6	H18	109.155
C7	C6	H20	108.000	H8	C1	H9	106.643
H10	C2	H12	106.494	H11	C3	H13	106.494
H14	C4	H16	106.912	H15	C5	H17	106.912
H18	C6	H20	106.888	H19	C7	H21	106.888

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)