CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-274.791159
Energy at 298.15K	-274.807669
HF Energy	-274.791159
Nuclear repulsion energy	326.715199

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3000	2983	3.76
2	A	2992	2975	32.03
3	A	2987	2969	71.55
4	A	2959	2942	24.90
5	A	2949	2932	1.38
6	A	2946	2929	4.90
7	A	2939	2922	15.46
8	A	1428	1420	0.32
9	A	1412	1403	6.03
10	A	1403	1395	0.12
11	A	1400	1392	0.39
12	A	1342	1335	0.75
13	A	1339	1331	1.39
14	A	1319	1312	3.37
15	A	1266	1259	0.02
16	A	1256	1249	1.62
17	A	1185	1178	0.77
18	A	1171	1164	0.14
19	A	1109	1102	0.08
20	A	1014	1008	0.13
21	A	1008	1002	0.00
22	A	924	919	1.53
23	A	829	825	0.24
24	A	819	814	1.94
25	A	728	724	0.04
26	A	504	501	0.24
27	A	382	380	0.00
28	A	304	303	0.00
29	A	172	171	0.00
30	B	3007	2990	99.00
31	B	2997	2980	99.27
32	B	2992	2975	46.16
33	B	2983	2965	8.73
34	B	2951	2934	46.92
35	B	2944	2927	19.58
36	B	2939	2922	27.04
37	B	1420	1411	15.46
38	B	1406	1398	7.16
39	B	1399	1390	0.82
40	B	1338	1331	3.61
41	B	1329	1321	1.20
42	B	1323	1315	1.65
43	B	1293	1286	0.16
44	B	1259	1252	1.86
45	B	1181	1174	0.37
46	B	1161	1154	1.03
47	B	1121	1115	0.50
48	B	1005	999	0.22
49	B	992	986	0.52
50	B	933	927	2.30
51	B	842	837	0.25
52	B	798	793	2.83
53	B	707	703	1.21
54	B	471	468	0.48
55	B	325	323	0.07
56	B	270	268	0.05
57	B	105	104	0.04

Unscaled Zero Point Vibrational Energy (zpe) 42287.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 42042.3 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 PBEPBE/cc-pVDZ

A	B	C
0.10294	0.09426	0.05642

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.778
C2	0.704	1.111	0.971
C3	-0.704	-1.111	0.971
C4	0.000	1.582	-0.316
C5	0.000	-1.582	-0.316
C6	0.304	0.705	-1.543
C7	-0.304	-0.705	-1.543
H8	-0.755	0.460	2.453
H9	0.755	-0.460	2.453
H10	1.728	0.777	0.691
H11	-1.728	-0.777	0.691
H12	0.857	1.978	1.649
H13	-0.857	-1.978	1.649
H14	0.337	2.616	-0.544
H15	-0.337	-2.616	-0.544
H16	-1.100	1.655	-0.155
H17	1.100	-1.655	-0.155
H18	1.412	0.623	-1.639
H19	-1.412	-0.623	-1.639
H20	-0.038	1.231	-2.461
H21	0.038	-1.231	-2.461

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		1.5431	1.5431	2.6241	2.6241	3.4085	3.4085	1.1121	1.1121	2.1841	2.1841	2.1594	2.1594	3.5139	3.5139	2.7716	2.7716	3.7494	3.7494	4.4139	4.4139
C2	1.5431		2.6309	1.5405	3.0669	2.5781	3.2613	2.1787	2.1602	1.1132	3.0917	1.1109	3.5269	2.1666	4.1559	2.1946	3.0124	2.7485	3.7812	3.5133	4.2080
C3	1.5431	2.6309		3.0669	1.5405	3.2613	2.5781	2.1602	2.1787	3.0917	1.1132	3.5269	1.1109	4.1559	2.1666	3.0124	2.1946	3.7812	2.7485	4.2080	3.5133
C4	2.6241	1.5405	3.0669		3.1643	1.5391	2.6134	3.0809	3.5219	2.1563	3.0929	2.1796	4.1556	1.1111	4.2178	1.1140	3.4224	2.1599	2.9338	2.1740	3.5380
C5	2.6241	3.0669	1.5405	3.1643		2.6134	1.5391	3.5219	3.0809	3.0929	2.1563	4.1556	2.1796	4.2178	1.1111	3.4224	1.1140	2.9338	2.1599	3.5380	2.1740
C6	3.4085	2.5781	3.2613	1.5391	2.6134		1.5355	4.1409	4.1864	2.6507	3.3645	3.4808	4.3285	2.1566	3.5266	2.1912	2.8510	1.1146	2.1718	1.1119	2.1588
C7	3.4085	3.2613	2.5781	2.6134	1.5391	1.5355		4.1864	4.1409	3.3645	2.6507	4.3285	3.4808	3.5266	2.1566	2.8510	2.1912	2.1718	1.1146	2.1588	1.1119
H8	1.1121	2.1787	2.1602	3.0809	3.5219	4.1409	4.1864		1.7680	3.0606	2.3620	2.3552	2.5691	3.8497	4.3146	2.8886	3.8353	4.6329	4.2835	5.0248	5.2565
H9	1.1121	2.1602	2.1787	3.5219	3.0809	4.1864	4.1409	1.7680		2.3620	3.0606	2.5691	2.3552	4.3146	3.8497	3.8353	2.8886	4.2835	4.6329	5.2565	5.0248
H10	2.1841	1.1132	3.0917	2.1563	3.0929	2.6507	3.3645	3.0606	2.3620		3.7896	1.7661	3.8972	2.6159	4.1598	3.0797	2.6501	2.3572	4.1535	3.6420	4.1018
H11	2.1841	3.0917	1.1132	3.0929	2.1563	3.3645	2.6507	2.3620	3.0606	3.7896		3.8972	1.7661	4.1598	2.6159	2.6501	3.0797	4.1535	2.3572	4.1018	3.6420
H12	2.1594	1.1109	3.5269	2.1796	4.1556	3.4808	4.3285	2.3552	2.5691	1.7661	3.8972		4.3112	2.3423	5.2287	2.6807	4.0631	3.5997	4.7670	4.2720	5.2781
H13	2.1594	3.5269	1.1109	4.1556	2.1796	4.3285	3.4808	2.5691	2.3552	3.8972	1.7661	4.3112		5.2287	2.3423	4.0631	2.6807	4.7670	3.5997	5.2781	4.2720
H14	3.5139	2.1666	4.1559	1.1111	4.2178	2.1566	3.5266	3.8497	4.3146	2.6159	4.1598	2.3423	5.2287		5.2750	1.7724	4.3555	2.5151	3.8404	2.3943	4.3083
H15	3.5139	4.1559	2.1666	4.2178	1.1111	3.5266	2.1566	4.3146	3.8497	4.1598	2.6159	5.2287	2.3423	5.2750		4.3555	1.7724	3.8404	2.5151	4.3083	2.3943
H16	2.7716	2.1946	3.0124	1.1140	3.4224	2.1912	2.8510	2.8886	3.8353	3.0797	2.6501	2.6807	4.0631	1.7724	4.3555		3.9737	3.0946	2.7365	2.5738	3.8653
H17	2.7716	3.0124	2.1946	3.4224	1.1140	2.8510	2.1912	3.8353	2.8886	2.6501	3.0797	4.0631	2.6807	4.3555	1.7724	3.9737		2.7365	3.0946	3.8653	2.5738
H18	3.7494	2.7485	3.7812	2.1599	2.9338	1.1146	2.1718	4.6329	4.2835	2.3572	4.1535	3.5997	4.7670	2.5151	3.8404	3.0946	2.7365		3.0861	1.7740	2.4491
H19	3.7494	3.7812	2.7485	2.9338	2.1599	2.1718	1.1146	4.2835	4.6329	4.1535	2.3572	4.7670	3.5997	3.8404	2.5151	2.7365	3.0946	3.0861		2.4491	1.7740
H20	4.4139	3.5133	4.2080	2.1740	3.5380	1.1119	2.1588	5.0248	5.2565	3.6420	4.1018	4.2720	5.2781	2.3943	4.3083	2.5738	3.8653	1.7740	2.4491		2.4632
H21	4.4139	4.2080	3.5133	3.5380	2.1740	2.1588	1.1119	5.2565	5.0248	4.1018	3.6420	5.2781	4.2720	4.3083	2.3943	3.8653	2.5738	2.4491	1.7740	2.4632

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.639	C1	C2	H10	109.557
C1	C2	H12	107.798	C1	C3	C5	116.639
C1	C3	H11	109.557	C1	C3	H13	107.798
C2	C1	C3	116.966	C2	C1	H8	109.201
C2	C1	H9	107.788	C2	C4	C6	113.678
C2	C4	H14	108.504	C2	C4	H16	110.508
C3	C1	H8	107.788	C3	C1	H9	109.201
C3	C5	C7	113.678	C3	C5	H15	108.504
C3	C5	H17	110.508	C4	C2	H10	107.603
C4	C2	H12	109.515	C4	C6	C7	116.422
C4	C6	H18	107.888	C4	C6	H20	109.121
C5	C3	H11	107.603	C5	C3	H13	109.515
C5	C7	C6	116.422	C5	C7	H19	107.888
C5	C7	H21	109.121	C6	C4	H14	107.838
C6	C4	H16	110.335	C6	C7	H19	109.043
C6	C7	H21	108.201	C7	C5	H15	107.838
C7	C5	H17	110.335	C7	C6	H18	109.043
C7	C6	H20	108.201	H8	C1	H9	105.289
H10	C2	H12	105.135	H11	C3	H13	105.135
H14	C4	H16	105.605	H15	C5	H17	105.605
H18	C6	H20	105.645	H19	C7	H21	105.645

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.020
2	C	-0.032
3	C	-0.032
4	C	-0.018
5	C	-0.018
6	C	-0.025
7	C	-0.025
8	H	0.016
9	H	0.016
10	H	0.015
11	H	0.015
12	H	0.009
13	H	0.009
14	H	0.011
15	H	0.011
16	H	0.010
17	H	0.010
18	H	0.015
19	H	0.015
20	H	0.009
21	H	0.009

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	-0.005	0.005
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.793	-0.097	0.000
y	-0.097	-46.721	0.000
z	0.000	0.000	-47.141

Traceless
	x	y	z
x	0.138	-0.097	0.000
y	-0.097	0.246	0.000
z	0.000	0.000	-0.384

Polar
3z²-r²	-0.768
x²-y²	-0.072
xy	-0.097
xz	0.000
yz	0.000

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

	x	y	z
x	10.524	0.424	0.000
y	0.424	12.031	0.000
z	0.000	0.000	12.448

<r²> (average value of r²) Å²

<r²>	231.403
(<r²>)^1/2	15.212

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: PBEPBE/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: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)