CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-274.271020
Energy at 298.15K	-274.287852
HF Energy	-273.247527
Nuclear repulsion energy	328.662526

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	2976	5.27
2	A	3126	2971	16.30
3	A	3118	2963	56.47
4	A	3083	2930	23.23
5	A	3073	2921	9.60
6	A	3067	2915	0.72
7	A	3066	2914	28.06
8	A	1502	1427	0.36
9	A	1486	1412	5.38
10	A	1476	1402	0.11
11	A	1474	1401	0.04
12	A	1405	1335	0.08
13	A	1404	1334	1.44
14	A	1376	1307	2.26
15	A	1319	1253	0.06
16	A	1306	1241	1.93
17	A	1235	1174	0.58
18	A	1221	1160	0.27
19	A	1157	1099	0.09
20	A	1056	1004	0.12
21	A	1051	999	0.02
22	A	969	921	1.48
23	A	869	826	0.39
24	A	852	810	1.04
25	A	759	721	0.02
26	A	514	488	0.13
27	A	401	381	0.00
28	A	309	294	0.00
29	A	174	165	0.00
30	B	3141	2985	88.21
31	B	3131	2976	66.16
32	B	3125	2970	44.83
33	B	3117	2962	9.02
34	B	3074	2922	39.05
35	B	3071	2919	36.89
36	B	3062	2910	23.19
37	B	1494	1420	17.34
38	B	1478	1405	6.84
39	B	1472	1399	0.82
40	B	1399	1330	1.64
41	B	1388	1319	0.27
42	B	1383	1314	1.95
43	B	1347	1281	0.14
44	B	1309	1244	1.47
45	B	1233	1172	0.34
46	B	1208	1148	0.98
47	B	1168	1110	0.53
48	B	1049	997	0.26
49	B	1031	979	0.44
50	B	971	923	2.09
51	B	880	837	0.28
52	B	829	788	2.23
53	B	739	702	1.07
54	B	493	468	0.28
55	B	333	316	0.03
56	B	275	261	0.04
57	B	139	132	0.04

Unscaled Zero Point Vibrational Energy (zpe) 44156.7 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 41966.5 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/cc-pVDZ

A	B	C
0.10482	0.09483	0.05741

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.775
C2	0.730	1.080	0.959
C3	-0.730	-1.080	0.959
C4	0.000	1.566	-0.304
C5	0.000	-1.566	-0.304
C6	0.300	0.705	-1.540
C7	-0.300	-0.705	-1.540
H8	-0.737	0.484	2.441
H9	0.737	-0.484	2.441
H10	1.724	0.706	0.653
H11	-1.724	-0.706	0.653
H12	0.928	1.935	1.628
H13	-0.928	-1.935	1.628
H14	0.324	2.598	-0.525
H15	-0.324	-2.598	-0.525
H16	-1.091	1.619	-0.126
H17	1.091	-1.619	-0.126
H18	1.399	0.630	-1.642
H19	-1.399	-0.630	-1.642
H20	-0.056	1.230	-2.445
H21	0.056	-1.230	-2.445

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		1.5377	1.5377	2.6027	2.6027	3.4026	3.4026	1.1050	1.1050	2.1748	2.1748	2.1512	2.1512	3.4849	3.4849	2.7248	2.7248	3.7456	3.7456	4.3961	4.3961
C2	1.5377		2.6063	1.5373	3.0207	2.5631	3.2388	2.1685	2.1550	1.1055	3.0498	1.1040	3.5050	2.1612	4.1031	2.1865	2.9310	2.7226	3.7707	3.4964	4.1683
C3	1.5377	2.6063		3.0207	1.5373	3.2388	2.5631	2.1550	2.1685	3.0498	1.1055	3.5050	1.1040	4.1031	2.1612	2.9310	2.1865	3.7707	2.7226	4.1683	3.4964
C4	2.6027	1.5373	3.0207		3.1313	1.5356	2.6027	3.0411	3.5045	2.1511	3.0076	2.1750	4.1048	1.1041	4.1817	1.1064	3.3712	2.1499	2.9273	2.1676	3.5219
C5	2.6027	3.0207	1.5373	3.1313		2.6027	1.5356	3.5045	3.0411	3.0076	2.1511	4.1048	2.1750	4.1817	1.1041	3.3712	1.1064	2.9273	2.1499	3.5219	2.1676
C6	3.4026	2.5631	3.2388	1.5356	2.6027		1.5323	4.1199	4.1781	2.6148	3.3006	3.4561	4.3029	2.1476	3.5110	2.1838	2.8335	1.1068	2.1633	1.1050	2.1504
C7	3.4026	3.2388	2.5631	2.6027	1.5356	1.5323		4.1781	4.1199	3.3006	2.6148	4.3029	3.4561	3.5110	2.1476	2.8335	2.1838	2.1633	1.1068	2.1504	1.1050
H8	1.1050	2.1685	2.1550	3.0411	3.5045	4.1199	4.1781		1.7635	3.0500	2.3641	2.3533	2.5596	3.7936	4.2975	2.8288	3.7886	4.6101	4.2838	4.9893	5.2386
H9	1.1050	2.1550	2.1685	3.5045	3.0411	4.1781	4.1199	1.7635		2.3641	3.0500	2.5596	2.3533	4.2975	3.7936	3.7886	2.8288	4.2838	4.6101	5.2386	4.9893
H10	2.1748	1.1055	3.0498	2.1511	3.0076	2.6148	3.3006	3.0500	2.3641		3.7255	1.7595	3.8676	2.6317	4.0614	3.0598	2.5322	2.3184	4.0992	3.6109	4.0156
H11	2.1748	3.0498	1.1055	3.0076	2.1511	3.3006	2.6148	2.3641	3.0500	3.7255		3.8676	1.7595	4.0614	2.6317	2.5322	3.0598	4.0992	2.3184	4.0156	3.6109
H12	2.1512	1.1040	3.5050	2.1750	4.1048	3.4561	4.3029	2.3533	2.5596	1.7595	3.8676		4.2924	2.3323	5.1721	2.6927	3.9667	3.5517	4.7632	4.2489	5.2315
H13	2.1512	3.5050	1.1040	4.1048	2.1750	4.3029	3.4561	2.5596	2.3533	3.8676	1.7595	4.2924		5.1721	2.3323	3.9667	2.6927	4.7632	3.5517	5.2315	4.2489
H14	3.4849	2.1612	4.1031	1.1041	4.1817	2.1476	3.5110	3.7936	4.2975	2.6317	4.0614	2.3323	5.1721		5.2355	1.7661	4.3045	2.5044	3.8257	2.3873	4.2907
H15	3.4849	4.1031	2.1612	4.1817	1.1041	3.5110	2.1476	4.2975	3.7936	4.0614	2.6317	5.1721	2.3323	5.2355		4.3045	1.7661	3.8257	2.5044	4.2907	2.3873
H16	2.7248	2.1865	2.9310	1.1064	3.3712	2.1838	2.8335	2.8288	3.7886	3.0598	2.5322	2.6927	3.9667	1.7661	4.3045		3.9046	3.0783	2.7301	2.5691	3.8489
H17	2.7248	2.9310	2.1865	3.3712	1.1064	2.8335	2.1838	3.7886	2.8288	2.5322	3.0598	3.9667	2.6927	4.3045	1.7661	3.9046		2.7301	3.0783	3.8489	2.5691
H18	3.7456	2.7226	3.7707	2.1499	2.9273	1.1068	2.1633	4.6101	4.2838	2.3184	4.0992	3.5517	4.7632	2.5044	3.8257	3.0783	2.7301		3.0694	1.7673	2.4313
H19	3.7456	3.7707	2.7226	2.9273	2.1499	2.1633	1.1068	4.2838	4.6101	4.0992	2.3184	4.7632	3.5517	3.8257	2.5044	2.7301	3.0783	3.0694		2.4313	1.7673
H20	4.3961	3.4964	4.1683	2.1676	3.5219	1.1050	2.1504	4.9893	5.2386	3.6109	4.0156	4.2489	5.2315	2.3873	4.2907	2.5691	3.8489	1.7673	2.4313		2.4633
H21	4.3961	4.1683	3.4964	3.5219	2.1676	2.1504	1.1050	5.2386	4.9893	4.0156	3.6109	5.2315	4.2489	4.2907	2.3873	3.8489	2.5691	2.4313	1.7673	2.4633

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.645	C1	C2	H10	109.644
C1	C2	H12	107.911	C1	C3	C5	115.645
C1	C3	H11	109.644	C1	C3	H13	107.911
C2	C1	C3	115.870	C2	C1	H8	109.185
C2	C1	H9	108.142	C2	C4	C6	113.044
C2	C4	H14	108.694	C2	C4	H16	110.536
C3	C1	H8	108.142	C3	C1	H9	109.185
C3	C5	C7	113.044	C3	C5	H15	108.694
C3	C5	H17	110.536	C4	C2	H10	107.844
C4	C2	H12	109.774	C4	C6	C7	116.065
C4	C6	H18	107.797	C4	C6	H20	109.261
C5	C3	H11	107.844	C5	C3	H13	109.774
C5	C7	C6	116.065	C5	C7	H19	107.797
C5	C7	H21	109.261	C6	C4	H14	107.767
C6	C4	H16	110.442	C6	C7	H19	109.045
C6	C7	H21	108.154	C7	C5	H15	107.767
C7	C5	H17	110.442	C7	C6	H18	109.045
C7	C6	H20	108.154	H8	C1	H9	105.865
H10	C2	H12	105.563	H11	C3	H13	105.563
H14	C4	H16	106.060	H15	C5	H17	106.060
H18	C6	H20	106.074	H19	C7	H21	106.074

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)