CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-46.582984
Energy at 298.15K	-46.600110
HF Energy	-46.582984
Nuclear repulsion energy	184.068747

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	2903	6.48
2	A	3203	2893	57.22
3	A	3196	2887	141.99
4	A	3185	2878	44.97
5	A	3167	2861	12.97
6	A	3162	2856	13.30
7	A	3158	2853	10.45
8	A	1649	1490	0.19
9	A	1634	1476	3.34
10	A	1621	1464	0.11
11	A	1618	1462	0.03
12	A	1538	1390	0.70
13	A	1531	1383	0.78
14	A	1503	1358	6.31
15	A	1420	1283	0.21
16	A	1409	1273	2.32
17	A	1333	1204	1.03
18	A	1320	1192	0.47
19	A	1188	1073	0.00
20	A	1130	1021	0.05
21	A	1079	975	0.02
22	A	1037	936	1.32
23	A	914	826	0.25
24	A	878	794	0.83
25	A	773	699	0.01
26	A	550	497	0.03
27	A	411	371	0.00
28	A	326	294	0.00
29	A	176	159	0.01
30	B	3225	2913	278.74
31	B	3210	2900	172.55
32	B	3203	2893	114.94
33	B	3188	2880	16.20
34	B	3169	2863	24.24
35	B	3165	2859	39.82
36	B	3155	2850	27.14
37	B	1639	1480	11.18
38	B	1627	1470	5.07
39	B	1617	1460	0.73
40	B	1528	1380	0.44
41	B	1521	1374	2.10
42	B	1511	1365	4.10
43	B	1472	1330	0.13
44	B	1410	1274	1.43
45	B	1333	1204	0.95
46	B	1303	1177	1.93
47	B	1208	1092	0.08
48	B	1107	1000	0.34
49	B	1073	970	0.38
50	B	1041	940	2.74
51	B	927	838	0.22
52	B	863	780	1.44
53	B	790	714	0.66
54	B	521	471	0.08
55	B	350	316	0.00
56	B	289	261	0.00
57	B	126	114	0.03

Unscaled Zero Point Vibrational Energy (zpe) 46446.9 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 41960.1 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 HF/CEP-121G*

A	B	C
0.10340	0.09448	0.05653

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.779
C2	0.711	1.109	0.971
C3	-0.711	-1.109	0.971
C4	0.000	1.582	-0.314
C5	0.000	-1.582	-0.314
C6	0.304	0.707	-1.546
C7	-0.304	-0.707	-1.546
H8	-0.739	0.457	2.436
H9	0.739	-0.457	2.436
H10	1.713	0.777	0.702
H11	-1.713	-0.777	0.702
H12	0.853	1.960	1.636
H13	-0.853	-1.960	1.636
H14	0.334	2.593	-0.538
H15	-0.334	-2.593	-0.538
H16	-1.077	1.649	-0.153
H17	1.077	-1.649	-0.153
H18	1.387	0.630	-1.651
H19	-1.387	-0.630	-1.651
H20	-0.049	1.223	-2.439
H21	0.049	-1.223	-2.439

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		1.5451	1.5451	2.6231	2.6231	3.4127	3.4127	1.0896	1.0896	2.1672	2.1672	2.1422	2.1422	3.4936	3.4936	2.7585	2.7585	3.7526	3.7526	4.3916	4.3916
C2	1.5451		2.6346	1.5427	3.0654	2.5815	3.2656	2.1615	2.1448	1.0894	3.0828	1.0889	3.5079	2.1500	4.1327	2.1793	3.0007	2.7499	3.7815	3.4954	4.1839
C3	1.5451	2.6346		3.0654	1.5427	3.2656	2.5815	2.1448	2.1615	3.0828	1.0894	3.5079	1.0889	4.1327	2.1500	3.0007	2.1793	3.7815	2.7499	4.1839	3.4954
C4	2.6231	1.5427	3.0654		3.1630	1.5413	2.6166	3.0616	3.5022	2.1475	3.0869	2.1616	4.1317	1.0890	4.1943	1.0908	3.4089	2.1487	2.9328	2.1555	3.5188
C5	2.6231	3.0654	1.5427	3.1630		2.6166	1.5413	3.5022	3.0616	3.0869	2.1475	4.1317	2.1616	4.1943	1.0890	3.4089	1.0908	2.9328	2.1487	3.5188	2.1555
C6	3.4127	2.5815	3.2656	1.5413	2.6166		1.5388	4.1241	4.1716	2.6539	3.3650	3.4636	4.3098	2.1393	3.5093	2.1760	2.8438	1.0909	2.1581	1.0898	2.1414
C7	3.4127	3.2656	2.5815	2.6166	1.5413	1.5388		4.1716	4.1241	3.3650	2.6539	4.3098	3.4636	3.5093	2.1393	2.8438	2.1760	2.1581	1.0909	2.1414	1.0898
H8	1.0896	2.1615	2.1448	3.0616	3.5022	4.1241	4.1716		1.7378	3.0199	2.3409	2.3308	2.5487	3.8159	4.2797	2.8700	3.7993	4.6100	4.2783	4.9828	5.2162
H9	1.0896	2.1448	2.1615	3.5022	3.0616	4.1716	4.1241	1.7378		2.3409	3.0199	2.5487	2.3308	4.2797	3.8159	3.7993	2.8700	4.2783	4.6100	5.2162	4.9828
H10	2.1672	1.0894	3.0828	2.1475	3.0869	2.6539	3.3650	3.0199	2.3409		3.7616	1.7349	3.8661	2.5953	4.1340	3.0448	2.6498	2.3796	4.1381	3.6283	4.0785
H11	2.1672	3.0828	1.0894	3.0869	2.1475	3.3650	2.6539	2.3409	3.0199	3.7616		3.8661	1.7349	4.1340	2.5953	2.6498	3.0448	4.1381	2.3796	4.0785	3.6283
H12	2.1422	1.0889	3.5079	2.1616	4.1317	3.4636	4.3098	2.3308	2.5487	1.7349	3.8661		4.2749	2.3230	5.1834	2.6495	4.0339	3.5855	4.7462	4.2378	5.2326
H13	2.1422	3.5079	1.0889	4.1317	2.1616	4.3098	3.4636	2.5487	2.3308	3.8661	1.7349	4.2749		5.1834	2.3230	4.0339	2.6495	4.7462	3.5855	5.2326	4.2378
H14	3.4936	2.1500	4.1327	1.0890	4.1943	2.1393	3.5093	3.8159	4.2797	2.5953	4.1340	2.3230	5.1834		5.2297	1.7412	4.3239	2.4904	3.8198	2.3745	4.2730
H15	3.4936	4.1327	2.1500	4.1943	1.0890	3.5093	2.1393	4.2797	3.8159	4.1340	2.5953	5.1834	2.3230	5.2297		4.3239	1.7412	3.8198	2.4904	4.2730	2.3745
H16	2.7585	2.1793	3.0007	1.0908	3.4089	2.1760	2.8438	2.8700	3.7993	3.0448	2.6498	2.6495	4.0339	1.7412	4.3239		3.9385	3.0582	2.7445	2.5425	3.8391
H17	2.7585	3.0007	2.1793	3.4089	1.0908	2.8438	2.1760	3.7993	2.8700	2.6498	3.0448	4.0339	2.6495	4.3239	1.7412	3.9385		2.7445	3.0582	3.8391	2.5425
H18	3.7526	2.7499	3.7815	2.1487	2.9328	1.0909	2.1581	4.6100	4.2783	2.3796	4.1381	3.5855	4.7462	2.4904	3.8198	3.0582	2.7445		3.0469	1.7418	2.4177
H19	3.7526	3.7815	2.7499	2.9328	2.1487	2.1581	1.0909	4.2783	4.6100	4.1381	2.3796	4.7462	3.5855	3.8198	2.4904	2.7445	3.0582	3.0469		2.4177	1.7418
H20	4.3916	3.4954	4.1839	2.1555	3.5188	1.0898	2.1414	4.9828	5.2162	3.6283	4.0785	4.2378	5.2326	2.3745	4.2730	2.5425	3.8391	1.7418	2.4177		2.4476
H21	4.3916	4.1839	3.4954	3.5188	2.1555	2.1414	1.0898	5.2162	4.9828	4.0785	3.6283	5.2326	4.2378	4.2730	2.3745	3.8391	2.5425	2.4177	1.7418	2.4476

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.316	C1	C2	H10	109.485
C1	C2	H12	107.576	C1	C3	C5	116.316
C1	C3	H11	109.485	C1	C3	H13	107.576
C2	C1	C3	116.984	C2	C1	H8	109.026
C2	C1	H9	107.738	C2	C4	C6	113.663
C2	C4	H14	108.329	C2	C4	H16	110.522
C3	C1	H8	107.738	C3	C1	H9	109.026
C3	C5	C7	113.663	C3	C5	H15	108.329
C3	C5	H17	110.522	C4	C2	H10	108.122
C4	C2	H12	109.240	C4	C6	C7	116.321
C4	C6	H18	108.210	C4	C6	H20	108.804
C5	C3	H11	108.122	C5	C3	H13	109.240
C5	C7	C6	116.321	C5	C7	H19	108.210
C5	C7	H21	108.804	C6	C4	H14	107.594
C6	C4	H16	110.354	C6	C7	H19	109.119
C6	C7	H21	107.890	C7	C5	H15	107.594
C7	C5	H17	110.354	C7	C6	H18	109.119
C7	C6	H20	107.890	H8	C1	H9	105.777
H10	C2	H12	105.584	H11	C3	H13	105.584
H14	C4	H16	106.027	H15	C5	H17	106.027
H18	C6	H20	106.024	H19	C7	H21	106.024

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.333
2	C	-0.310
3	C	-0.310
4	C	-0.287
5	C	-0.287
6	C	-0.318
7	C	-0.318
8	H	0.151
9	H	0.151
10	H	0.140
11	H	0.140
12	H	0.175
13	H	0.175
14	H	0.168
15	H	0.168
16	H	0.145
17	H	0.145
18	H	0.138
19	H	0.138
20	H	0.165
21	H	0.165

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.001	0.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.830	-0.214	0.000
y	-0.214	-47.089	0.000
z	0.000	0.000	-47.574

Traceless
	x	y	z
x	0.501	-0.214	0.000
y	-0.214	0.113	0.000
z	0.000	0.000	-0.614

Polar
3z²-r²	-1.228
x²-y²	0.259
xy	-0.214
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.072	0.338	0.000
y	0.338	11.235	0.000
z	0.000	0.000	11.538

<r²> (average value of r²) Å²

<r²>	191.168
(<r²>)^1/2	13.826

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: HF/CEP-121G*

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: HF/CEP-121G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)