CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-274.874641
Energy at 298.15K	-274.891145
HF Energy	-274.874641
Nuclear repulsion energy	327.974576

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2990	2969	5.12
2	A	2981	2960	38.40
3	A	2975	2955	73.58
4	A	2953	2933	21.63
5	A	2944	2924	2.23
6	A	2943	2923	6.11
7	A	2932	2912	12.77
8	A	1454	1444	0.47
9	A	1437	1428	6.89
10	A	1433	1423	0.01
11	A	1429	1419	0.64
12	A	1345	1336	0.84
13	A	1340	1330	0.92
14	A	1324	1315	0.34
15	A	1273	1264	0.01
16	A	1265	1256	1.49
17	A	1191	1182	0.57
18	A	1174	1166	0.00
19	A	1097	1090	0.07
20	A	1019	1012	0.36
21	A	997	990	0.02
22	A	928	921	1.49
23	A	825	819	0.07
24	A	814	809	2.57
25	A	721	716	0.02
26	A	503	500	0.24
27	A	382	379	0.00
28	A	298	296	0.01
29	A	168	167	0.00
30	B	2997	2976	110.18
31	B	2986	2966	113.08
32	B	2981	2960	47.30
33	B	2971	2950	8.59
34	B	2947	2927	41.58
35	B	2939	2918	13.76
36	B	2935	2915	25.97
37	B	1449	1439	19.67
38	B	1432	1422	9.12
39	B	1428	1418	0.79
40	B	1346	1337	1.78
41	B	1330	1321	0.05
42	B	1326	1317	0.47
43	B	1307	1298	0.17
44	B	1266	1257	1.06
45	B	1183	1175	0.58
46	B	1167	1159	1.00
47	B	1111	1103	0.30
48	B	1001	994	0.39
49	B	990	983	0.57
50	B	934	927	2.50
51	B	841	835	0.29
52	B	794	788	3.85
53	B	711	706	1.48
54	B	469	466	0.44
55	B	323	321	0.05
56	B	266	264	0.12
57	B	103	102	0.03

Unscaled Zero Point Vibrational Energy (zpe) 42331.6 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 42039.5 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 PBEPBE/cc-pVTZ

A	B	C
0.10372	0.09476	0.05679

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.775
C2	0.707	1.105	0.968
C3	-0.707	-1.105	0.968
C4	0.000	1.577	-0.314
C5	0.000	-1.577	-0.314
C6	0.304	0.704	-1.541
C7	-0.304	-0.704	-1.541
H8	-0.746	0.462	2.442
H9	0.746	-0.462	2.442
H10	1.718	0.765	0.687
H11	-1.718	-0.765	0.687
H12	0.864	1.964	1.639
H13	-0.864	-1.964	1.639
H14	0.331	2.603	-0.539
H15	-0.331	-2.603	-0.539
H16	-1.090	1.642	-0.152
H17	1.090	-1.642	-0.152
H18	1.401	0.622	-1.635
H19	-1.401	-0.622	-1.635
H20	-0.039	1.226	-2.449
H21	0.039	-1.226	-2.449

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		1.5403	1.5403	2.6169	2.6169	3.4029	3.4029	1.1021	1.1021	2.1728	2.1728	2.1501	2.1501	3.4983	3.4983	2.7561	2.7561	3.7389	3.7389	4.3983	4.3983
C2	1.5403		2.6239	1.5378	3.0555	2.5723	3.2536	2.1674	2.1514	1.1030	3.0757	1.1013	3.5127	2.1574	4.1351	2.1842	2.9915	2.7372	3.7688	3.4994	4.1900
C3	1.5403	2.6239		3.0555	1.5378	3.2536	2.5723	2.1514	2.1674	3.0757	1.1030	3.5127	1.1013	4.1351	2.1574	2.9915	2.1842	3.7688	2.7372	4.1900	3.4994
C4	2.6169	1.5378	3.0555		3.1539	1.5364	2.6075	3.0647	3.5078	2.1475	3.0725	2.1699	4.1350	1.1015	4.1991	1.1038	3.4027	2.1498	2.9233	2.1643	3.5238
C5	2.6169	3.0555	1.5378	3.1539		2.6075	1.5364	3.5078	3.0647	3.0725	2.1475	4.1350	2.1699	4.1991	1.1015	3.4027	1.1038	2.9233	2.1498	3.5238	2.1643
C6	3.4029	2.5723	3.2536	1.5364	2.6075		1.5328	4.1255	4.1729	2.6396	3.3479	3.4659	4.3116	2.1475	3.5129	2.1801	2.8376	1.1044	2.1615	1.1023	2.1491
C7	3.4029	3.2536	2.5723	2.6075	1.5364	1.5328		4.1729	4.1255	3.3479	2.6396	4.3116	3.4659	3.5129	2.1475	2.8376	2.1801	2.1615	1.1044	2.1491	1.1023
H8	1.1021	2.1674	2.1514	3.0647	3.5078	4.1255	4.1729		1.7549	3.0404	2.3515	2.3439	2.5580	3.8248	4.2951	2.8700	3.8109	4.6107	4.2692	5.0003	5.2328
H9	1.1021	2.1514	2.1674	3.5078	3.0647	4.1729	4.1255	1.7549		2.3515	3.0404	2.5580	2.3439	4.2951	3.8248	3.8109	2.8700	4.2692	4.6107	5.2328	5.0003
H10	2.1728	1.1030	3.0757	2.1475	3.0725	2.6396	3.3479	3.0404	2.3515		3.7619	1.7529	3.8761	2.6080	4.1292	3.0589	2.6260	2.3484	4.1289	3.6239	4.0769
H11	2.1728	3.0757	1.1030	3.0725	2.1475	3.3479	2.6396	2.3515	3.0404	3.7619		3.8761	1.7529	4.1292	2.6080	2.6260	3.0589	4.1289	2.3484	4.0769	3.6239
H12	2.1501	1.1013	3.5127	2.1699	4.1350	3.4659	4.3116	2.3439	2.5580	1.7529	3.8761		4.2916	2.3311	5.1990	2.6695	4.0329	3.5792	4.7476	4.2509	5.2506
H13	2.1501	3.5127	1.1013	4.1350	2.1699	4.3116	3.4659	2.5580	2.3439	3.8761	1.7529	4.2916		5.1990	2.3311	4.0329	2.6695	4.7476	3.5792	5.2506	4.2509
H14	3.4983	2.1574	4.1351	1.1015	4.1991	2.1475	3.5129	3.8248	4.2951	2.6080	4.1292	2.3311	5.1990		5.2479	1.7586	4.3299	2.5040	3.8216	2.3836	4.2889
H15	3.4983	4.1351	2.1574	4.1991	1.1015	3.5129	2.1475	4.2951	3.8248	4.1292	2.6080	5.1990	2.3311	5.2479		4.3299	1.7586	3.8216	2.5040	4.2889	2.3836
H16	2.7561	2.1842	2.9915	1.1038	3.4027	2.1801	2.8376	2.8700	3.8109	3.0589	2.6260	2.6695	4.0329	1.7586	4.3299		3.9423	3.0736	2.7252	2.5606	3.8444
H17	2.7561	2.9915	2.1842	3.4027	1.1038	2.8376	2.1801	3.8109	2.8700	2.6260	3.0589	4.0329	2.6695	4.3299	1.7586	3.9423		2.7252	3.0736	3.8444	2.5606
H18	3.7389	2.7372	3.7688	2.1498	2.9233	1.1044	2.1615	4.6107	4.2692	2.3484	4.1289	3.5792	4.7476	2.5040	3.8216	3.0736	2.7252		3.0657	1.7604	2.4358
H19	3.7389	3.7688	2.7372	2.9233	2.1498	2.1615	1.1044	4.2692	4.6107	4.1289	2.3484	4.7476	3.5792	3.8216	2.5040	2.7252	3.0736	3.0657		2.4358	1.7604
H20	4.3983	3.4994	4.1900	2.1643	3.5238	1.1023	2.1491	5.0003	5.2328	3.6239	4.0769	4.2509	5.2506	2.3836	4.2889	2.5606	3.8444	1.7604	2.4358		2.4531
H21	4.3983	4.1900	3.4994	3.5238	2.1643	2.1491	1.1023	5.2328	5.0003	4.0769	3.6239	5.2506	4.2509	4.2889	2.3836	3.8444	2.5606	2.4358	1.7604	2.4531

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.466	C1	C2	H10	109.465
C1	C2	H12	107.811	C1	C3	C5	116.466
C1	C3	H11	109.465	C1	C3	H13	107.811
C2	C1	C3	116.814	C2	C1	H8	109.096
C2	C1	H9	107.868	C2	C4	C6	113.597
C2	C4	H14	108.530	C2	C4	H16	110.475
C3	C1	H8	107.868	C3	C1	H9	109.096
C3	C5	C7	113.597	C3	C5	H15	108.530
C3	C5	H17	110.475	C4	C2	H10	107.683
C4	C2	H12	109.507	C4	C6	C7	116.333
C4	C6	H18	107.872	C4	C6	H20	109.111
C5	C3	H11	107.683	C5	C3	H13	109.507
C5	C7	C6	116.333	C5	C7	H19	107.872
C5	C7	H21	109.111	C6	C4	H14	107.860
C6	C4	H16	110.251	C6	C7	H19	109.017
C6	C7	H21	108.181	C7	C5	H15	107.860
C7	C5	H17	110.251	C7	C6	H18	109.017
C7	C6	H20	108.181	H8	C1	H9	105.530
H10	C2	H12	105.355	H11	C3	H13	105.355
H14	C4	H16	105.779	H15	C5	H17	105.779
H18	C6	H20	105.833	H19	C7	H21	105.833

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.159
2	C	-0.144
3	C	-0.144
4	C	-0.139
5	C	-0.139
6	C	-0.147
7	C	-0.147
8	H	0.077
9	H	0.077
10	H	0.068
11	H	0.068
12	H	0.077
13	H	0.077
14	H	0.079
15	H	0.079
16	H	0.063
17	H	0.063
18	H	0.069
19	H	0.069
20	H	0.076
21	H	0.076

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	-0.013	0.013
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.071	-0.156	0.000
y	-0.156	-47.107	0.000
z	0.000	0.000	-47.541

Traceless
	x	y	z
x	0.253	-0.156	0.000
y	-0.156	0.199	0.000
z	0.000	0.000	-0.451

Polar
3z²-r²	-0.903
x²-y²	0.036
xy	-0.156
xz	0.000
yz	0.000

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

	x	y	z
x	11.176	0.477	0.000
y	0.477	12.816	0.000
z	0.000	0.000	13.265

<r²> (average value of r²) Å²

<r²>	230.140
(<r²>)^1/2	15.170

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)