CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-275.147152
Energy at 298.15K	-275.163877
HF Energy	-275.147152
Nuclear repulsion energy	329.556568

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3095	2955	5.42
2	A	3088	2948	25.12
3	A	3081	2941	69.48
4	A	3054	2915	24.53
5	A	3044	2906	1.89
6	A	3041	2904	5.83
7	A	3034	2897	17.77
8	A	1510	1441	0.22
9	A	1493	1426	4.67
10	A	1485	1417	0.00
11	A	1482	1415	0.38
12	A	1404	1341	0.40
13	A	1399	1336	1.27
14	A	1380	1317	2.15
15	A	1320	1260	0.00
16	A	1311	1251	1.56
17	A	1235	1180	0.66
18	A	1222	1166	0.07
19	A	1139	1088	0.08
20	A	1055	1007	0.31
21	A	1036	989	0.00
22	A	964	920	1.58
23	A	856	817	0.00
24	A	846	808	2.14
25	A	750	716	0.03
26	A	517	493	0.28
27	A	394	376	0.00
28	A	306	292	0.01
29	A	171	164	0.01
30	B	3104	2963	103.69
31	B	3093	2953	85.87
32	B	3087	2947	52.41
33	B	3077	2938	8.70
34	B	3046	2908	39.94
35	B	3040	2903	22.95
36	B	3034	2897	23.37
37	B	1503	1435	17.33
38	B	1486	1419	6.43
39	B	1480	1413	0.56
40	B	1400	1337	2.49
41	B	1390	1327	0.28
42	B	1384	1321	1.28
43	B	1354	1293	0.14
44	B	1313	1253	1.41
45	B	1231	1175	0.45
46	B	1210	1155	1.11
47	B	1155	1103	0.35
48	B	1036	990	0.27
49	B	1028	981	0.57
50	B	969	926	2.01
51	B	872	833	0.34
52	B	823	786	3.03
53	B	735	702	1.39
54	B	485	463	0.40
55	B	332	317	0.07
56	B	273	261	0.14
57	B	114	108	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43882.4 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 41894.5 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.10484	0.09555	0.05739

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.768
C2	0.710	1.095	0.962
C3	-0.710	-1.095	0.962
C4	0.000	1.568	-0.310
C5	0.000	-1.568	-0.310
C6	0.302	0.701	-1.535
C7	-0.302	-0.701	-1.535
H8	-0.739	0.464	2.431
H9	0.739	-0.464	2.431
H10	1.712	0.749	0.679
H11	-1.712	-0.749	0.679
H12	0.875	1.948	1.629
H13	-0.875	-1.948	1.629
H14	0.327	2.589	-0.533
H15	-0.327	-2.589	-0.533
H16	-1.083	1.631	-0.145
H17	1.083	-1.631	-0.145
H18	1.393	0.622	-1.633
H19	-1.393	-0.622	-1.633
H20	-0.042	1.221	-2.436
H21	0.042	-1.221	-2.436

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		1.5335	1.5335	2.6034	2.6034	3.3896	3.3896	1.0959	1.0959	2.1626	2.1626	2.1401	2.1401	3.4794	3.4794	2.7372	2.7372	3.7270	3.7270	4.3779	4.3779
C2	1.5335		2.6097	1.5321	3.0356	2.5605	3.2380	2.1577	2.1415	1.0968	3.0569	1.0951	3.4950	2.1485	4.1091	2.1746	2.9654	2.7247	3.7553	3.4828	4.1664
C3	1.5335	2.6097		3.0356	1.5321	3.2380	2.5605	2.1415	2.1577	3.0569	1.0968	3.4950	1.0951	4.1091	2.1485	2.9654	2.1746	3.7553	2.7247	4.1664	3.4828
C4	2.6034	1.5321	3.0356		3.1363	1.5304	2.5963	3.0463	3.4911	2.1397	3.0460	2.1608	4.1095	1.0953	4.1763	1.0975	3.3812	2.1412	2.9128	2.1544	3.5073
C5	2.6034	3.0356	1.5321	3.1363		2.5963	1.5304	3.4911	3.0463	3.0460	2.1397	4.1095	2.1608	4.1763	1.0953	3.3812	1.0975	2.9128	2.1412	3.5073	2.1544
C6	3.3896	2.5605	3.2380	1.5304	2.5963		1.5270	4.1068	4.1561	2.6247	3.3254	3.4480	4.2907	2.1374	3.4967	2.1709	2.8246	1.0981	2.1523	1.0960	2.1391
C7	3.3896	3.2380	2.5605	2.5963	1.5304	1.5270		4.1561	4.1068	3.3254	2.6247	4.2907	3.4480	3.4967	2.1374	2.8246	2.1709	2.1523	1.0981	2.1391	1.0960
H8	1.0959	2.1577	2.1415	3.0463	3.4911	4.1068	4.1561		1.7453	3.0262	2.3421	2.3354	2.5451	3.8002	4.2749	2.8489	3.7872	4.5917	4.2564	4.9746	5.2092
H9	1.0959	2.1415	2.1577	3.4911	3.0463	4.1561	4.1068	1.7453		2.3421	3.0262	2.5451	2.3354	4.2749	3.8002	3.7872	2.8489	4.2564	4.5917	5.2092	4.9746
H10	2.1626	1.0968	3.0569	2.1397	3.0460	2.6247	3.3254	3.0262	2.3421		3.7368	1.7430	3.8560	2.6021	4.0954	3.0441	2.5957	2.3370	4.1062	3.6056	4.0463
H11	2.1626	3.0569	1.0968	3.0460	2.1397	3.3254	2.6247	2.3421	3.0262	3.7368		3.8560	1.7430	4.0954	2.6021	2.5957	3.0441	4.1062	2.3370	4.0463	3.6056
H12	2.1401	1.0951	3.4950	2.1608	4.1095	3.4480	4.2907	2.3354	2.5451	1.7430	3.8560		4.2711	2.3205	5.1678	2.6613	3.9994	3.5585	4.7311	4.2298	5.2210
H13	2.1401	3.4950	1.0951	4.1095	2.1608	4.2907	3.4480	2.5451	2.3354	3.8560	1.7430	4.2711		5.1678	2.3205	3.9994	2.6613	4.7311	3.5585	5.2210	4.2298
H14	3.4794	2.1485	4.1091	1.0953	4.1763	2.1374	3.4967	3.8002	4.2749	2.6021	4.0954	2.3205	5.1678		5.2198	1.7491	4.3046	2.4931	3.8051	2.3726	4.2688
H15	3.4794	4.1091	2.1485	4.1763	1.0953	3.4967	2.1374	4.2749	3.8002	4.0954	2.6021	5.1678	2.3205	5.2198		4.3046	1.7491	3.8051	2.4931	4.2688	2.3726
H16	2.7372	2.1746	2.9654	1.0975	3.3812	2.1709	2.8246	2.8489	3.7872	3.0441	2.5957	2.6613	3.9994	1.7491	4.3046		3.9152	3.0596	2.7169	2.5494	3.8271
H17	2.7372	2.9654	2.1746	3.3812	1.0975	2.8246	2.1709	3.7872	2.8489	2.5957	3.0441	3.9994	2.6613	4.3046	1.7491	3.9152		2.7169	3.0596	3.8271	2.5494
H18	3.7270	2.7247	3.7553	2.1412	2.9128	1.0981	2.1523	4.5917	4.2564	2.3370	4.1062	3.5585	4.7311	2.4931	3.8051	3.0596	2.7169		3.0506	1.7503	2.4220
H19	3.7270	3.7553	2.7247	2.9128	2.1412	2.1523	1.0981	4.2564	4.5917	4.1062	2.3370	4.7311	3.5585	3.8051	2.4931	2.7169	3.0596	3.0506		2.4220	1.7503
H20	4.3779	3.4828	4.1664	2.1544	3.5073	1.0960	2.1391	4.9746	5.2092	3.6056	4.0463	4.2298	5.2210	2.3726	4.2688	2.5494	3.8271	1.7503	2.4220		2.4438
H21	4.3779	4.1664	3.4828	3.5073	2.1544	2.1391	1.0960	5.2092	4.9746	4.0463	3.6056	5.2210	4.2298	4.2688	2.3726	3.8271	2.5494	2.4220	1.7503	2.4438

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.256	C1	C2	H10	109.487
C1	C2	H12	107.846	C1	C3	C5	116.256
C1	C3	H11	109.487	C1	C3	H13	107.846
C2	C1	C3	116.619	C2	C1	H8	109.156
C2	C1	H9	107.905	C2	C4	C6	113.459
C2	C4	H14	108.579	C2	C4	H16	110.491
C3	C1	H8	107.905	C3	C1	H9	109.156
C3	C5	C7	113.459	C3	C5	H15	108.579
C3	C5	H17	110.491	C4	C2	H10	107.813
C4	C2	H12	109.551	C4	C6	C7	116.246
C4	C6	H18	107.968	C4	C6	H20	109.109
C5	C3	H11	107.813	C5	C3	H13	109.551
C5	C7	C6	116.246	C5	C7	H19	107.968
C5	C7	H21	109.109	C6	C4	H14	107.837
C6	C4	H16	110.321	C6	C7	H19	109.051
C6	C7	H21	108.153	C7	C5	H15	107.837
C7	C5	H17	110.321	C7	C6	H18	109.051
C7	C6	H20	108.153	H8	C1	H9	105.554
H10	C2	H12	105.353	H11	C3	H13	105.353
H14	C4	H16	105.815	H15	C5	H17	105.815
H18	C6	H20	105.827	H19	C7	H21	105.827

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.245
2	C	-0.243
3	C	-0.243
4	C	-0.244
5	C	-0.244
6	C	-0.239
7	C	-0.239
8	H	0.123
9	H	0.123
10	H	0.121
11	H	0.121
12	H	0.122
13	H	0.122
14	H	0.123
15	H	0.123
16	H	0.120
17	H	0.120
18	H	0.120
19	H	0.120
20	H	0.120
21	H	0.120

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	-0.002	0.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.569	-0.129	0.000
y	-0.129	-45.708	0.000
z	0.000	0.000	-46.079

Traceless
	x	y	z
x	0.324	-0.129	0.000
y	-0.129	0.116	0.000
z	0.000	0.000	-0.440

Polar
3z²-r²	-0.881
x²-y²	0.139
xy	-0.129
xz	0.000
yz	0.000

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

	x	y	z
x	9.752	0.393	0.000
y	0.393	11.153	0.000
z	0.000	0.000	11.498

<r²> (average value of r²) Å²

<r²>	227.221
(<r²>)^1/2	15.074

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)