CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-273.142990
Energy at 298.15K	-273.160202
HF Energy	-273.142990
Nuclear repulsion energy	328.299980

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	2915	4.86
2	A	3231	2908	26.36
3	A	3220	2898	134.62
4	A	3208	2886	61.24
5	A	3191	2871	54.92
6	A	3183	2864	7.50
7	A	3175	2857	13.65
8	A	1665	1498	0.40
9	A	1649	1484	7.36
10	A	1647	1482	0.34
11	A	1643	1479	0.14
12	A	1541	1387	0.14
13	A	1534	1380	0.16
14	A	1515	1364	0.00
15	A	1433	1290	0.47
16	A	1424	1282	1.27
17	A	1350	1215	0.39
18	A	1340	1205	0.02
19	A	1229	1106	0.00
20	A	1156	1040	0.86
21	A	1104	993	0.07
22	A	1059	953	2.13
23	A	937	844	0.64
24	A	887	798	2.40
25	A	779	701	0.00
26	A	564	507	0.09
27	A	418	376	0.00
28	A	330	297	0.00
29	A	178	160	0.00
30	B	3253	2927	288.12
31	B	3237	2913	100.52
32	B	3228	2905	140.84
33	B	3214	2892	19.57
34	B	3192	2872	65.25
35	B	3186	2867	47.21
36	B	3172	2855	34.16
37	B	1664	1497	22.13
38	B	1645	1481	9.05
39	B	1642	1477	1.53
40	B	1544	1389	0.16
41	B	1530	1376	0.06
42	B	1515	1364	0.03
43	B	1510	1359	0.14
44	B	1425	1283	0.78
45	B	1347	1212	1.28
46	B	1325	1193	1.49
47	B	1248	1123	0.07
48	B	1134	1021	0.70
49	B	1100	990	0.67
50	B	1063	956	4.33
51	B	945	851	1.02
52	B	876	788	4.45
53	B	813	732	1.81
54	B	533	480	0.38
55	B	358	323	0.04
56	B	293	264	0.06
57	B	126	113	0.02

Unscaled Zero Point Vibrational Energy (zpe) 46972.5 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 42270.6 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/LANL2DZ

A	B	C
0.10389	0.09437	0.05671

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.781
C2	0.719	1.101	0.969
C3	-0.719	-1.101	0.969
C4	0.000	1.576	-0.311
C5	0.000	-1.576	-0.311
C6	0.306	0.707	-1.548
C7	-0.306	-0.707	-1.548
H8	-0.733	0.465	2.435
H9	0.733	-0.465	2.435
H10	1.712	0.758	0.692
H11	-1.712	-0.758	0.692
H12	0.873	1.950	1.630
H13	-0.873	-1.950	1.630
H14	0.323	2.590	-0.531
H15	-0.323	-2.590	-0.531
H16	-1.074	1.629	-0.145
H17	1.074	-1.629	-0.145
H18	1.386	0.627	-1.649
H19	-1.386	-0.627	-1.649
H20	-0.045	1.224	-2.437
H21	0.045	-1.224	-2.437

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		1.5456	1.5456	2.6198	2.6198	3.4174	3.4174	1.0869	1.0869	2.1658	2.1658	2.1417	2.1417	3.4869	3.4869	2.7418	2.7418	3.7523	3.7523	4.3930	4.3930
C2	1.5456		2.6303	1.5436	3.0539	2.5816	3.2645	2.1594	2.1451	1.0866	3.0727	1.0863	3.5043	2.1504	4.1185	2.1758	2.9705	2.7430	3.7782	3.4936	4.1795
C3	1.5456	2.6303		3.0539	1.5436	3.2645	2.5816	2.1451	2.1594	3.0727	1.0866	3.5043	1.0863	4.1185	2.1504	2.9705	2.1758	3.7782	2.7430	4.1795	3.4936
C4	2.6198	1.5436	3.0539		3.1528	1.5428	2.6146	3.0523	3.4996	2.1465	3.0634	2.1609	4.1187	1.0863	4.1846	1.0876	3.3849	2.1473	2.9270	2.1556	3.5167
C5	2.6198	3.0539	1.5436	3.1528		2.6146	1.5428	3.4996	3.0523	3.0634	2.1465	4.1187	2.1609	4.1846	1.0863	3.3849	1.0876	2.9270	2.1473	3.5167	2.1556
C6	3.4174	2.5816	3.2645	1.5428	2.6146		1.5400	4.1239	4.1741	2.6455	3.3517	3.4593	4.3066	2.1405	3.5069	2.1733	2.8313	1.0879	2.1570	1.0870	2.1419
C7	3.4174	3.2645	2.5816	2.6146	1.5428	1.5400		4.1741	4.1239	3.3517	2.6455	4.3066	3.4593	3.5069	2.1405	2.8313	2.1733	2.1570	1.0879	2.1419	1.0870
H8	1.0869	2.1594	2.1451	3.0523	3.4996	4.1239	4.1741		1.7362	3.0171	2.3433	2.3313	2.5492	3.7988	4.2776	2.8513	3.7825	4.6040	4.2777	4.9793	5.2155
H9	1.0869	2.1451	2.1594	3.4996	3.0523	4.1741	4.1239	1.7362		2.3433	3.0171	2.5492	2.3313	4.2776	3.7988	3.7825	2.8513	4.2777	4.6040	5.2155	4.9793
H10	2.1658	1.0866	3.0727	2.1465	3.0634	2.6455	3.3517	3.0171	2.3433		3.7440	1.7332	3.8590	2.6042	4.1041	3.0363	2.6088	2.3669	4.1225	3.6191	4.0620
H11	2.1658	3.0727	1.0866	3.0634	2.1465	3.3517	2.6455	2.3433	3.0171	3.7440		3.8590	1.7332	4.1041	2.6042	2.6088	3.0363	4.1225	2.3669	4.0620	3.6191
H12	2.1417	1.0863	3.5043	2.1609	4.1187	3.4593	4.3066	2.3313	2.5492	1.7332	3.8590		4.2728	2.3198	5.1681	2.6537	4.0001	3.5721	4.7430	4.2322	5.2252
H13	2.1417	3.5043	1.0863	4.1187	2.1609	4.3066	3.4593	2.5492	2.3313	3.8590	1.7332	4.2728		5.1681	2.3198	4.0001	2.6537	4.7430	3.5721	5.2252	4.2322
H14	3.4869	2.1504	4.1185	1.0863	4.1846	2.1405	3.5069	3.7988	4.2776	2.6042	4.1041	2.3198	5.1681		5.2200	1.7385	4.3029	2.4961	3.8109	2.3738	4.2732
H15	3.4869	4.1185	2.1504	4.1846	1.0863	3.5069	2.1405	4.2776	3.7988	4.1041	2.6042	5.1681	2.3198	5.2200		4.3029	1.7385	3.8109	2.4961	4.2732	2.3738
H16	2.7418	2.1758	2.9705	1.0876	3.3849	2.1733	2.8313	2.8513	3.7825	3.0363	2.6088	2.6537	4.0001	1.7385	4.3029		3.9026	3.0521	2.7300	2.5450	3.8276
H17	2.7418	2.9705	2.1758	3.3849	1.0876	2.8313	2.1733	3.7825	2.8513	2.6088	3.0363	4.0001	2.6537	4.3029	1.7385	3.9026		2.7300	3.0521	3.8276	2.5450
H18	3.7523	2.7430	3.7782	2.1473	2.9270	1.0879	2.1570	4.6040	4.2777	2.3669	4.1225	3.5721	4.7430	2.4961	3.8109	3.0521	2.7300		3.0431	1.7397	2.4186
H19	3.7523	3.7782	2.7430	2.9270	2.1473	2.1570	1.0879	4.2777	4.6040	4.1225	2.3669	4.7430	3.5721	3.8109	2.4961	2.7300	3.0521	3.0431		2.4186	1.7397
H20	4.3930	3.4936	4.1795	2.1556	3.5167	1.0870	2.1419	4.9793	5.2155	3.6191	4.0620	4.2322	5.2252	2.3738	4.2732	2.5450	3.8276	1.7397	2.4186		2.4504
H21	4.3930	4.1795	3.4936	3.5167	2.1556	2.1419	1.0870	5.2155	4.9793	4.0620	3.6191	5.2252	4.2322	4.2732	2.3738	3.8276	2.5450	2.4186	1.7397	2.4504

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.001	C1	C2	H10	109.504
C1	C2	H12	107.654	C1	C3	C5	116.001
C1	C3	H11	109.504	C1	C3	H13	107.654
C2	C1	C3	116.626	C2	C1	H8	108.982
C2	C1	H9	107.872	C2	C4	C6	113.537
C2	C4	H14	108.453	C2	C4	H16	110.365
C3	C1	H8	107.872	C3	C1	H9	108.982
C3	C5	C7	113.537	C3	C5	H15	108.453
C3	C5	H17	110.365	C4	C2	H10	108.132
C4	C2	H12	109.267	C4	C6	C7	116.019
C4	C6	H18	108.175	C4	C6	H20	108.873
C5	C3	H11	108.132	C5	C3	H13	109.267
C5	C7	C6	116.019	C5	C7	H19	108.175
C5	C7	H21	108.873	C6	C4	H14	107.743
C6	C4	H16	110.224	C6	C7	H19	109.117
C6	C7	H21	107.991	C7	C5	H15	107.743
C7	C5	H17	110.224	C7	C6	H18	109.117
C7	C6	H20	107.991	H8	C1	H9	106.011
H10	C2	H12	105.814	H11	C3	H13	105.814
H14	C4	H16	106.205	H15	C5	H17	106.205
H18	C6	H20	106.240	H19	C7	H21	106.240

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.320
2	C	-0.322
3	C	-0.322
4	C	-0.302
5	C	-0.302
6	C	-0.315
7	C	-0.315
8	H	0.159
9	H	0.159
10	H	0.150
11	H	0.150
12	H	0.169
13	H	0.169
14	H	0.165
15	H	0.165
16	H	0.145
17	H	0.145
18	H	0.144
19	H	0.144
20	H	0.166
21	H	0.166

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	0.010	0.010
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.966	-0.196	0.000
y	-0.196	-47.295	0.000
z	0.000	0.000	-47.661

Traceless
	x	y	z
x	0.512	-0.196	0.000
y	-0.196	0.018	0.000
z	0.000	0.000	-0.530

Polar
3z²-r²	-1.060
x²-y²	0.329
xy	-0.196
xz	0.000
yz	0.000

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

	x	y	z
x	9.115	0.343	0.000
y	0.343	10.287	0.000
z	0.000	0.000	10.572

<r²> (average value of r²) Å²

<r²>	230.051
(<r²>)^1/2	15.167

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)