CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-274.780444
Energy at 298.15K	-274.796952
HF Energy	-274.780444
Nuclear repulsion energy	327.041378

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3007	2957	4.81
2	A	2999	2950	27.07
3	A	2993	2944	81.02
4	A	2967	2918	25.47
5	A	2960	2911	0.82
6	A	2956	2908	5.72
7	A	2948	2899	17.19
8	A	1489	1464	0.31
9	A	1473	1448	4.65
10	A	1463	1439	0.05
11	A	1461	1437	0.56
12	A	1372	1349	0.57
13	A	1364	1342	2.77
14	A	1346	1324	2.74
15	A	1290	1269	0.05
16	A	1280	1259	1.41
17	A	1207	1187	0.60
18	A	1193	1173	0.11
19	A	1109	1091	0.08
20	A	1030	1013	0.37
21	A	1010	993	0.00
22	A	939	924	1.79
23	A	834	820	0.16
24	A	825	811	1.89
25	A	728	716	0.03
26	A	505	497	0.33
27	A	386	380	0.00
28	A	304	299	0.01
29	A	163	161	0.01
30	B	3015	2966	115.84
31	B	3005	2955	97.41
32	B	2999	2949	55.90
33	B	2990	2940	10.09
34	B	2960	2911	45.18
35	B	2954	2906	17.95
36	B	2949	2900	25.19
37	B	1481	1456	16.68
38	B	1465	1441	6.81
39	B	1459	1435	0.72
40	B	1367	1345	4.53
41	B	1355	1332	0.11
42	B	1350	1327	1.94
43	B	1322	1300	0.13
44	B	1284	1263	1.70
45	B	1202	1183	0.66
46	B	1179	1160	1.16
47	B	1125	1106	0.30
48	B	1010	994	0.44
49	B	1001	985	0.53
50	B	942	927	2.14
51	B	851	837	0.31
52	B	802	789	3.06
53	B	721	709	1.58
54	B	478	470	0.37
55	B	325	320	0.08
56	B	270	266	0.12
57	B	112	110	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42787.7 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 42081.7 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 PBEPBEultrafine/6-31G*

A	B	C
0.10325	0.09419	0.05654

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.780
C2	0.713	1.104	0.969
C3	-0.713	-1.104	0.969
C4	0.000	1.580	-0.312
C5	0.000	-1.580	-0.312
C6	0.302	0.707	-1.545
C7	-0.302	-0.707	-1.545
H8	-0.748	0.466	2.450
H9	0.748	-0.466	2.450
H10	1.725	0.756	0.683
H11	-1.725	-0.756	0.683
H12	0.880	1.965	1.643
H13	-0.880	-1.965	1.643
H14	0.332	2.611	-0.538
H15	-0.332	-2.611	-0.538
H16	-1.094	1.645	-0.146
H17	1.094	-1.645	-0.146
H18	1.404	0.628	-1.645
H19	-1.404	-0.628	-1.645
H20	-0.046	1.231	-2.456
H21	0.046	-1.231	-2.456

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		1.5442	1.5442	2.6222	2.6222	3.4132	3.4132	1.1068	1.1068	2.1794	2.1794	2.1576	2.1576	3.5076	3.5076	2.7589	2.7589	3.7544	3.7544	4.4115	4.4115
C2	1.5442		2.6283	1.5421	3.0587	2.5786	3.2608	2.1755	2.1582	1.1077	3.0794	1.1061	3.5229	2.1656	4.1431	2.1911	2.9906	2.7453	3.7835	3.5105	4.1986
C3	1.5442	2.6283		3.0587	1.5421	3.2608	2.5786	2.1582	2.1755	3.0794	1.1077	3.5229	1.1061	4.1431	2.1656	2.9906	2.1911	3.7835	2.7453	4.1986	3.5105
C4	2.6222	1.5421	3.0587		3.1603	1.5407	2.6157	3.0709	3.5180	2.1553	3.0694	2.1784	4.1434	1.1062	4.2103	1.1083	3.4093	2.1570	2.9364	2.1720	3.5354
C5	2.6222	3.0587	1.5421	3.1603		2.6157	1.5407	3.5180	3.0709	3.0694	2.1553	4.1434	2.1784	4.2103	1.1062	3.4093	1.1083	2.9364	2.1570	3.5354	2.1720
C6	3.4132	2.5786	3.2608	1.5407	2.6157		1.5376	4.1378	4.1874	2.6439	3.3485	3.4758	4.3245	2.1542	3.5248	2.1878	2.8485	1.1090	2.1688	1.1070	2.1565
C7	3.4132	3.2608	2.5786	2.6157	1.5407	1.5376		4.1874	4.1378	3.3485	2.6439	4.3245	3.4758	3.5248	2.1542	2.8485	2.1878	2.1688	1.1090	2.1565	1.1070
H8	1.1068	2.1755	2.1582	3.0709	3.5180	4.1378	4.1874		1.7626	3.0529	2.3599	2.3554	2.5653	3.8334	4.3095	2.8717	3.8191	4.6283	4.2886	5.0141	5.2513
H9	1.1068	2.1582	2.1755	3.5180	3.0709	4.1874	4.1378	1.7626		2.3599	3.0529	2.5653	2.3554	4.3095	3.8334	3.8191	2.8717	4.2886	4.6283	5.2513	5.0141
H10	2.1794	1.1077	3.0794	2.1553	3.0694	2.6439	3.3485	3.0529	2.3599		3.7661	1.7604	3.8870	2.6220	4.1298	3.0695	2.6166	2.3530	4.1378	3.6351	4.0762
H11	2.1794	3.0794	1.1077	3.0694	2.1553	3.3485	2.6439	2.3599	3.0529	3.7661		3.8870	1.7604	4.1298	2.6220	2.6166	3.0695	4.1378	2.3530	4.0762	3.6351
H12	2.1576	1.1061	3.5229	2.1784	4.1434	3.4758	4.3245	2.3554	2.5653	1.7604	3.8870		4.3065	2.3399	5.2123	2.6828	4.0345	3.5876	4.7696	4.2655	5.2641
H13	2.1576	3.5229	1.1061	4.1434	2.1784	4.3245	3.4758	2.5653	2.3554	3.8870	1.7604	4.3065		5.2123	2.3399	4.0345	2.6828	4.7696	3.5876	5.2641	4.2655
H14	3.5076	2.1656	4.1431	1.1062	4.2103	2.1542	3.5248	3.8334	4.3095	2.6220	4.1298	2.3399	5.2123		5.2640	1.7663	4.3411	2.5111	3.8377	2.3923	4.3035
H15	3.5076	4.1431	2.1656	4.2103	1.1062	3.5248	2.1542	4.3095	3.8334	4.1298	2.6220	5.2123	2.3399	5.2640		4.3411	1.7663	3.8377	2.5111	4.3035	2.3923
H16	2.7589	2.1911	2.9906	1.1083	3.4093	2.1878	2.8485	2.8717	3.8191	3.0695	2.6166	2.6828	4.0345	1.7663	4.3411		3.9503	3.0852	2.7400	2.5697	3.8607
H17	2.7589	2.9906	2.1911	3.4093	1.1083	2.8485	2.1878	3.8191	2.8717	2.6166	3.0695	4.0345	2.6828	4.3411	1.7663	3.9503		2.7400	3.0852	3.8607	2.5697
H18	3.7544	2.7453	3.7835	2.1570	2.9364	1.1090	2.1688	4.6283	4.2886	2.3530	4.1378	3.5876	4.7696	2.5111	3.8377	3.0852	2.7400		3.0762	1.7678	2.4409
H19	3.7544	3.7835	2.7453	2.9364	2.1570	2.1688	1.1090	4.2886	4.6283	4.1378	2.3530	4.7696	3.5876	3.8377	2.5111	2.7400	3.0852	3.0762		2.4409	1.7678
H20	4.4115	3.5105	4.1986	2.1720	3.5354	1.1070	2.1565	5.0141	5.2513	3.6351	4.0762	4.2655	5.2641	2.3923	4.3035	2.5697	3.8607	1.7678	2.4409		2.4640
H21	4.4115	4.1986	3.5105	3.5354	2.1720	2.1565	1.1070	5.2513	5.0141	4.0762	3.6351	5.2641	4.2655	4.3035	2.3923	3.8607	2.5697	2.4409	1.7678	2.4640

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.343	C1	C2	H10	109.437
C1	C2	H12	107.853	C1	C3	C5	116.343
C1	C3	H11	109.437	C1	C3	H13	107.853
C2	C1	C3	116.648	C2	C1	H8	109.184
C2	C1	H9	107.862	C2	C4	C6	113.534
C2	C4	H14	108.599	C2	C4	H16	110.454
C3	C1	H8	107.862	C3	C1	H9	109.184
C3	C5	C7	113.534	C3	C5	H15	108.599
C3	C5	H17	110.454	C4	C2	H10	107.726
C4	C2	H12	109.589	C4	C6	C7	116.359
C4	C6	H18	107.874	C4	C6	H20	109.140
C5	C3	H11	107.726	C5	C3	H13	109.589
C5	C7	C6	116.359	C5	C7	H19	107.874
C5	C7	H21	109.140	C6	C4	H14	107.814
C6	C4	H16	110.290	C6	C7	H19	108.985
C6	C7	H21	108.157	C7	C5	H15	107.814
C7	C5	H17	110.290	C7	C6	H18	108.985
C7	C6	H20	108.157	H8	C1	H9	105.549
H10	C2	H12	105.349	H11	C3	H13	105.349
H14	C4	H16	105.806	H15	C5	H17	105.806
H18	C6	H20	105.830	H19	C7	H21	105.830

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.288
2	C	-0.288
3	C	-0.288
4	C	-0.282
5	C	-0.282
6	C	-0.285
7	C	-0.285
8	H	0.144
9	H	0.144
10	H	0.143
11	H	0.143
12	H	0.144
13	H	0.144
14	H	0.143
15	H	0.143
16	H	0.142
17	H	0.142
18	H	0.141
19	H	0.141
20	H	0.142
21	H	0.142

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	0.001	0.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.086	-0.094	0.000
y	-0.094	-46.126	0.000
z	0.000	0.000	-46.447

Traceless
	x	y	z
x	0.200	-0.094	0.000
y	-0.094	0.140	0.000
z	0.000	0.000	-0.341

Polar
3z²-r²	-0.681
x²-y²	0.040
xy	-0.094
xz	0.000
yz	0.000

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

	x	y	z
x	9.822	0.385	0.000
y	0.385	11.234	0.000
z	0.000	0.000	11.570

<r²> (average value of r²) Å²

<r²>	230.532
(<r²>)^1/2	15.183

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)