CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-273.502164
Energy at 298.15K	-273.518707
HF Energy	-273.502164
Nuclear repulsion energy	324.762711

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2993	2977	0.37
2	A	2991	2975	23.09
3	A	2976	2960	73.64
4	A	2966	2950	31.39
5	A	2956	2939	6.82
6	A	2948	2932	0.03
7	A	2946	2930	17.62
8	A	1531	1523	0.29
9	A	1515	1507	3.09
10	A	1511	1503	0.60
11	A	1508	1500	0.91
12	A	1389	1381	2.59
13	A	1378	1370	0.09
14	A	1357	1350	0.00
15	A	1315	1308	0.04
16	A	1311	1304	0.86
17	A	1231	1224	0.14
18	A	1220	1213	0.04
19	A	1077	1071	0.09
20	A	1049	1043	1.20
21	A	974	969	0.15
22	A	941	936	1.96
23	A	843	838	1.15
24	A	791	787	1.26
25	A	701	698	0.01
26	A	508	505	0.35
27	A	390	387	0.00
28	A	297	295	0.01
29	A	165	164	0.02
30	B	3010	2993	141.97
31	B	2995	2979	51.51
32	B	2984	2968	68.45
33	B	2973	2957	19.22
34	B	2955	2938	27.75
35	B	2954	2938	15.80
36	B	2942	2925	13.40
37	B	1531	1522	18.05
38	B	1508	1500	5.77
39	B	1506	1498	1.38
40	B	1397	1389	2.93
41	B	1378	1370	0.03
42	B	1358	1350	0.28
43	B	1351	1344	0.30
44	B	1313	1306	0.71
45	B	1227	1221	0.65
46	B	1203	1196	0.85
47	B	1088	1082	0.05
48	B	1034	1029	1.14
49	B	973	967	0.38
50	B	941	935	2.40
51	B	854	849	1.26
52	B	783	779	3.08
53	B	732	728	2.11
54	B	481	478	0.70
55	B	326	324	0.11
56	B	268	267	0.20
57	B	100	99	0.02

Unscaled Zero Point Vibrational Energy (zpe) 42968.9 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 42732.6 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 BLYP/3-21G

A	B	C
0.10206	0.09234	0.05583

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.803
C2	0.740	1.101	0.975
C3	-0.740	-1.101	0.975
C4	0.000	1.588	-0.313
C5	0.000	-1.588	-0.313
C6	0.319	0.710	-1.562
C7	-0.319	-0.710	-1.562
H8	-0.742	0.486	2.463
H9	0.742	-0.486	2.463
H10	1.736	0.727	0.674
H11	-1.736	-0.727	0.674
H12	0.919	1.962	1.644
H13	-0.919	-1.962	1.644
H14	0.327	2.621	-0.533
H15	-0.327	-2.621	-0.533
H16	-1.091	1.626	-0.140
H17	1.091	-1.626	-0.140
H18	1.418	0.612	-1.641
H19	-1.418	-0.612	-1.641
H20	-0.023	1.240	-2.471
H21	0.023	-1.240	-2.471

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		1.5636	1.5636	2.6452	2.6452	3.4539	3.4539	1.1056	1.1056	2.1947	2.1947	2.1724	2.1724	3.5263	3.5263	2.7586	2.7586	3.7744	3.7744	4.4504	4.4504
C2	1.5636		2.6525	1.5629	3.0715	2.6014	3.2916	2.1884	2.1751	1.1053	3.0920	1.1054	3.5467	2.1811	4.1549	2.2075	2.9665	2.7461	3.7990	3.5321	4.2270
C3	1.5636	2.6525		3.0715	1.5629	3.2916	2.6014	2.1751	2.1884	3.0920	1.1053	3.5467	1.1054	4.1549	2.1811	2.9665	2.2075	3.7990	2.7461	4.2270	3.5321
C4	2.6452	1.5629	3.0715		3.1765	1.5606	2.6352	3.0770	3.5433	2.1742	3.0569	2.1932	4.1564	1.1056	4.2277	1.1053	3.3987	2.1748	2.9353	2.1867	3.5582
C5	2.6452	3.0715	1.5629	3.1765		2.6352	1.5606	3.5433	3.0770	3.0569	2.1742	4.1564	2.1932	4.2277	1.1056	3.3987	1.1053	2.9353	2.1748	3.5582	2.1867
C6	3.4539	2.6014	3.2916	1.5606	2.6352		1.5559	4.1686	4.2203	2.6473	3.3591	3.4939	4.3530	2.1707	3.5454	2.2021	2.8416	1.1067	2.1837	1.1063	2.1716
C7	3.4539	3.2916	2.6014	2.6352	1.5606	1.5559		4.2203	4.1686	3.3591	2.6473	4.3530	3.4939	3.5454	2.1707	2.8416	2.2021	2.1837	1.1067	2.1716	1.1063
H8	1.1056	2.1884	2.1751	3.0770	3.5433	4.1686	4.2203		1.7738	3.0658	2.3790	2.3681	2.5875	3.8314	4.3362	2.8632	3.8206	4.6394	4.3016	5.0429	5.2829
H9	1.1056	2.1751	2.1884	3.5433	3.0770	4.2203	4.1686	1.7738		2.3790	3.0658	2.5875	2.3681	4.3362	3.8314	3.8206	2.8632	4.3016	4.6394	5.2829	5.0429
H10	2.1947	1.1053	3.0920	2.1742	3.0569	2.6473	3.3591	3.0658	2.3790		3.7637	1.7707	3.9010	2.6513	4.1134	3.0761	2.5717	2.3392	4.1348	3.6395	4.0857
H11	2.1947	3.0920	1.1053	3.0569	2.1742	3.3591	2.6473	2.3790	3.0658	3.7637		3.9010	1.7707	4.1134	2.6513	2.5717	3.0761	4.1348	2.3392	4.0857	3.6395
H12	2.1724	1.1054	3.5467	2.1932	4.1564	3.4939	4.3530	2.3681	2.5875	1.7707	3.9010		4.3331	2.3502	5.2247	2.7082	4.0109	3.5865	4.7827	4.2825	5.2906
H13	2.1724	3.5467	1.1054	4.1564	2.1932	4.3530	3.4939	2.5875	2.3681	3.9010	1.7707	4.3331		5.2247	2.3502	4.0109	2.7082	4.7827	3.5865	5.2906	4.2825
H14	3.5263	2.1811	4.1549	1.1056	4.2277	2.1707	3.5454	3.8314	4.3362	2.6513	4.1134	2.3502	5.2247		5.2827	1.7765	4.3331	2.5406	3.8371	2.4050	4.3309
H15	3.5263	4.1549	2.1811	4.2277	1.1056	3.5454	2.1707	4.3362	3.8314	4.1134	2.6513	5.2247	2.3502	5.2827		4.3331	1.7765	3.8371	2.5406	4.3309	2.4050
H16	2.7586	2.2075	2.9665	1.1053	3.3987	2.2021	2.8416	2.8632	3.8206	3.0761	2.5717	2.7082	4.0109	1.7765	4.3331		3.9163	3.0948	2.7141	2.5929	3.8587
H17	2.7586	2.9665	2.2075	3.3987	1.1053	2.8416	2.2021	3.8206	2.8632	2.5717	3.0761	4.0109	2.7082	4.3331	1.7765	3.9163		2.7141	3.0948	3.8587	2.5929
H18	3.7744	2.7461	3.7990	2.1748	2.9353	1.1067	2.1837	4.6394	4.3016	2.3392	4.1348	3.5865	4.7827	2.5406	3.8371	3.0948	2.7141		3.0888	1.7778	2.4628
H19	3.7744	3.7990	2.7461	2.9353	2.1748	2.1837	1.1067	4.3016	4.6394	4.1348	2.3392	4.7827	3.5865	3.8371	2.5406	2.7141	3.0948	3.0888		2.4628	1.7778
H20	4.4504	3.5321	4.2270	2.1867	3.5582	1.1063	2.1716	5.0429	5.2829	3.6395	4.0857	4.2825	5.2906	2.4050	4.3309	2.5929	3.8587	1.7778	2.4628		2.4808
H21	4.4504	4.2270	3.5321	3.5582	2.1867	2.1716	1.1063	5.2829	5.0429	4.0857	3.6395	5.2906	4.2825	4.3309	2.4050	3.8587	2.5929	2.4628	1.7778	2.4808

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.574	C1	C2	H10	109.435
C1	C2	H12	107.733	C1	C3	C5	115.574
C1	C3	H11	109.435	C1	C3	H13	107.733
C2	C1	C3	116.040	C2	C1	H8	108.939
C2	C1	H9	107.928	C2	C4	C6	112.786
C2	C4	H14	108.420	C2	C4	H16	110.479
C3	C1	H8	107.928	C3	C1	H9	108.939
C3	C5	C7	112.786	C3	C5	H15	108.420
C3	C5	H17	110.479	C4	C2	H10	107.921
C4	C2	H12	109.365	C4	C6	C7	115.465
C4	C6	H18	108.039	C4	C6	H20	108.966
C5	C3	H11	107.921	C5	C3	H13	109.365
C5	C7	C6	115.465	C5	C7	H19	108.039
C5	C7	H21	108.966	C6	C4	H14	107.782
C6	C4	H16	110.214	C6	C7	H19	109.029
C6	C7	H21	108.122	C7	C5	H15	107.782
C7	C5	H17	110.214	C7	C6	H18	109.029
C7	C6	H20	108.122	H8	C1	H9	106.689
H10	C2	H12	106.445	H11	C3	H13	106.445
H14	C4	H16	106.934	H15	C5	H17	106.934
H18	C6	H20	106.898	H19	C7	H21	106.898

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.335
2	C	-0.338
3	C	-0.338
4	C	-0.343
5	C	-0.343
6	C	-0.330
7	C	-0.330
8	H	0.169
9	H	0.169
10	H	0.170
11	H	0.170
12	H	0.170
13	H	0.170
14	H	0.170
15	H	0.170
16	H	0.168
17	H	0.168
18	H	0.166
19	H	0.166
20	H	0.167
21	H	0.167

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	-0.003	0.003
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.535	-0.085	0.000
y	-0.085	-46.604	0.000
z	0.000	0.000	-46.886

Traceless
	x	y	z
x	0.210	-0.085	0.000
y	-0.085	0.107	0.000
z	0.000	0.000	-0.317

Polar
3z²-r²	-0.634
x²-y²	0.069
xy	-0.085
xz	0.000
yz	0.000

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

	x	y	z
x	9.256	0.383	0.000
y	0.383	10.680	0.000
z	0.000	0.000	10.972

<r²> (average value of r²) Å²

<r²>	233.323
(<r²>)^1/2	15.275

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: BLYP/3-21G

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)