CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-274.337279
Energy at 298.15K	-274.354105
HF Energy	-273.247017
Nuclear repulsion energy	327.324815

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	2971	4.00
2	A	3099	2964	20.38
3	A	3092	2958	72.95
4	A	3064	2932	20.04
5	A	3054	2921	10.16
6	A	3047	2916	15.68
7	A	3047	2915	10.69
8	A	1510	1445	0.31
9	A	1495	1431	4.36
10	A	1485	1420	0.11
11	A	1482	1418	0.02
12	A	1420	1358	0.39
13	A	1418	1357	0.96
14	A	1389	1329	3.43
15	A	1322	1264	0.06
16	A	1311	1254	1.87
17	A	1242	1188	0.64
18	A	1228	1175	0.36
19	A	1152	1103	0.04
20	A	1059	1013	0.05
21	A	1048	1002	0.00
22	A	973	931	1.23
23	A	864	827	0.08
24	A	853	816	0.96
25	A	755	722	0.02
26	A	517	495	0.08
27	A	397	380	0.00
28	A	310	297	0.00
29	A	172	164	0.00
30	B	3113	2979	114.13
31	B	3104	2969	79.59
32	B	3098	2964	51.03
33	B	3088	2955	9.71
34	B	3055	2923	39.82
35	B	3052	2920	32.40
36	B	3043	2911	21.04
37	B	1502	1437	14.01
38	B	1488	1424	5.60
39	B	1481	1417	0.74
40	B	1413	1352	1.36
41	B	1405	1344	0.71
42	B	1397	1337	2.75
43	B	1360	1302	0.15
44	B	1313	1256	1.33
45	B	1240	1187	0.41
46	B	1213	1161	1.08
47	B	1167	1117	0.33
48	B	1046	1001	0.17
49	B	1033	989	0.36
50	B	976	934	2.04
51	B	879	841	0.19
52	B	829	793	1.55
53	B	741	709	0.74
54	B	493	471	0.22
55	B	334	319	0.02
56	B	275	263	0.01
57	B	132	126	0.04

Unscaled Zero Point Vibrational Energy (zpe) 44088.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 42179.1 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 CCD/cc-pVDZ

A	B	C
0.10372	0.09417	0.05679

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.780
C2	0.724	1.093	0.966
C3	-0.724	-1.093	0.966
C4	0.000	1.575	-0.308
C5	0.000	-1.575	-0.308
C6	0.302	0.707	-1.546
C7	-0.302	-0.707	-1.546
H8	-0.744	0.477	2.448
H9	0.744	-0.477	2.448
H10	1.729	0.733	0.671
H11	-1.729	-0.733	0.671
H12	0.902	1.954	1.638
H13	-0.902	-1.954	1.638
H14	0.330	2.607	-0.532
H15	-0.330	-2.607	-0.532
H16	-1.094	1.633	-0.135
H17	1.094	-1.633	-0.135
H18	1.404	0.631	-1.649
H19	-1.404	-0.631	-1.649
H20	-0.055	1.233	-2.452
H21	0.055	-1.233	-2.452

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		1.5436	1.5436	2.6159	2.6159	3.4138	3.4138	1.1075	1.1075	2.1812	2.1812	2.1566	2.1566	3.5004	3.5004	2.7445	2.7445	3.7585	3.7585	4.4091	4.4091
C2	1.5436		2.6224	1.5426	3.0440	2.5759	3.2560	2.1750	2.1596	1.1080	3.0720	1.1063	3.5185	2.1656	4.1287	2.1925	2.9636	2.7407	3.7861	3.5087	4.1884
C3	1.5436	2.6224		3.0440	1.5426	3.2560	2.5759	2.1596	2.1750	3.0720	1.1080	3.5185	1.1063	4.1287	2.1656	2.9636	2.1925	3.7861	2.7407	4.1884	3.5087
C4	2.6159	1.5426	3.0440		3.1495	1.5409	2.6133	3.0589	3.5160	2.1581	3.0449	2.1788	4.1295	1.1064	4.2005	1.1088	3.3937	2.1580	2.9379	2.1718	3.5332
C5	2.6159	3.0440	1.5426	3.1495		2.6133	1.5409	3.5160	3.0589	3.0449	2.1581	4.1295	2.1788	4.2005	1.1064	3.3937	1.1088	2.9379	2.1580	3.5332	2.1718
C6	3.4138	2.5759	3.2560	1.5409	2.6133		1.5379	4.1349	4.1892	2.6363	3.3330	3.4715	4.3205	2.1530	3.5226	2.1896	2.8452	1.1093	2.1701	1.1072	2.1558
C7	3.4138	3.2560	2.5759	2.6133	1.5409	1.5379		4.1892	4.1349	3.3330	2.6363	4.3205	3.4715	3.5226	2.1530	2.8452	2.1896	2.1701	1.1093	2.1558	1.1072
H8	1.1075	2.1750	2.1596	3.0589	3.5160	4.1349	4.1892		1.7669	3.0559	2.3652	2.3548	2.5670	3.8174	4.3087	2.8518	3.8082	4.6280	4.2951	5.0062	5.2516
H9	1.1075	2.1596	2.1750	3.5160	3.0589	4.1892	4.1349	1.7669		2.3652	3.0559	2.5670	2.3548	4.3087	3.8174	3.8082	2.8518	4.2951	4.6280	5.2516	5.0062
H10	2.1812	1.1080	3.0720	2.1581	3.0449	2.6363	3.3330	3.0559	2.3652		3.7556	1.7636	3.8827	2.6298	4.1035	3.0705	2.5787	2.3442	4.1293	3.6315	4.0519
H11	2.1812	3.0720	1.1080	3.0449	2.1581	3.3330	2.6363	2.3652	3.0559	3.7556		3.8827	1.7636	4.1035	2.6298	2.5787	3.0705	4.1293	2.3442	4.0519	3.6315
H12	2.1566	1.1063	3.5185	2.1788	4.1295	3.4715	4.3205	2.3548	2.5670	1.7636	3.8827		4.3038	2.3378	5.1987	2.6891	4.0058	3.5782	4.7750	4.2626	5.2540
H13	2.1566	3.5185	1.1063	4.1295	2.1788	4.3205	3.4715	2.5670	2.3548	3.8827	1.7636	4.3038		5.1987	2.3378	4.0058	2.6891	4.7750	3.5782	5.2540	4.2626
H14	3.5004	2.1656	4.1287	1.1064	4.2005	2.1530	3.5226	3.8174	4.3087	2.6298	4.1035	2.3378	5.1987		5.2551	1.7701	4.3264	2.5103	3.8386	2.3921	4.3018
H15	3.5004	4.1287	2.1656	4.2005	1.1064	3.5226	2.1530	4.3087	3.8174	4.1035	2.6298	5.1987	2.3378	5.2551		4.3264	1.7701	3.8386	2.5103	4.3018	2.3921
H16	2.7445	2.1925	2.9636	1.1088	3.3937	2.1896	2.8452	2.8518	3.8082	3.0705	2.5787	2.6891	4.0058	1.7701	4.3264		3.9312	3.0873	2.7411	2.5707	3.8608
H17	2.7445	2.9636	2.1925	3.3937	1.1088	2.8452	2.1896	3.8082	2.8518	2.5787	3.0705	4.0058	2.6891	4.3264	1.7701	3.9312		2.7411	3.0873	3.8608	2.5707
H18	3.7585	2.7407	3.7861	2.1580	2.9379	1.1093	2.1701	4.6280	4.2951	2.3442	4.1293	3.5782	4.7750	2.5103	3.8386	3.0873	2.7411		3.0777	1.7711	2.4368
H19	3.7585	3.7861	2.7407	2.9379	2.1580	2.1701	1.1093	4.2951	4.6280	4.1293	2.3442	4.7750	3.5782	3.8386	2.5103	2.7411	3.0873	3.0777		2.4368	1.7711
H20	4.4091	3.5087	4.1884	2.1718	3.5332	1.1072	2.1558	5.0062	5.2516	3.6315	4.0519	4.2626	5.2540	2.3921	4.3018	2.5707	3.8608	1.7711	2.4368		2.4685
H21	4.4091	4.1884	3.5087	3.5332	2.1718	2.1558	1.1072	5.2516	5.0062	4.0519	3.6315	5.2540	4.2626	4.3018	2.3921	3.8608	2.5707	2.4368	1.7711	2.4685

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.907	C1	C2	H10	109.597
C1	C2	H12	107.800	C1	C3	C5	115.907
C1	C3	H11	109.597	C1	C3	H13	107.800
C2	C1	C3	116.300	C2	C1	H8	109.145
C2	C1	H9	107.968	C2	C4	C6	113.309
C2	C4	H14	108.553	C2	C4	H16	110.496
C3	C1	H8	107.968	C3	C1	H9	109.145
C3	C5	C7	113.309	C3	C5	H15	108.553
C3	C5	H17	110.496	C4	C2	H10	107.895
C4	C2	H12	109.576	C4	C6	C7	116.167
C4	C6	H18	107.923	C4	C6	H20	109.092
C5	C3	H11	107.895	C5	C3	H13	109.576
C5	C7	C6	116.167	C5	C7	H19	107.923
C5	C7	H21	109.092	C6	C4	H14	107.703
C6	C4	H16	110.388	C6	C7	H19	109.055
C6	C7	H21	108.073	C7	C5	H15	107.703
C7	C5	H17	110.388	C7	C6	H18	109.055
C7	C6	H20	108.073	H8	C1	H9	105.825
H10	C2	H12	105.586	H11	C3	H13	105.586
H14	C4	H16	106.076	H15	C5	H17	106.076
H18	C6	H20	106.077	H19	C7	H21	106.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: CCD/cc-pVDZ

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)