CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-275.102672
Energy at 298.15K	-275.119290
HF Energy	-275.102672
Nuclear repulsion energy	328.576496

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3004	2958	7.27
2	A	2994	2949	42.62
3	A	2987	2941	89.51
4	A	2969	2923	26.65
5	A	2958	2913	2.27
6	A	2956	2910	12.00
7	A	2947	2902	18.19
8	A	1481	1458	0.24
9	A	1463	1441	5.43
10	A	1459	1437	0.08
11	A	1455	1433	0.33
12	A	1367	1346	1.15
13	A	1361	1340	1.95
14	A	1346	1325	0.43
15	A	1291	1271	0.05
16	A	1285	1265	1.56
17	A	1209	1190	0.74
18	A	1194	1176	0.00
19	A	1096	1079	0.03
20	A	1035	1019	0.24
21	A	995	979	0.03
22	A	943	928	1.34
23	A	836	824	0.38
24	A	813	801	1.66
25	A	720	709	0.01
26	A	512	504	0.16
27	A	392	386	0.00
28	A	305	300	0.00
29	A	170	168	0.00
30	B	3012	2966	146.90
31	B	3000	2954	135.55
32	B	2994	2948	59.23
33	B	2983	2937	12.24
34	B	2961	2916	38.46
35	B	2953	2908	23.99
36	B	2948	2903	26.46
37	B	1477	1455	16.11
38	B	1459	1437	7.31
39	B	1453	1431	0.75
40	B	1369	1348	2.90
41	B	1352	1331	0.01
42	B	1348	1327	0.47
43	B	1331	1311	0.19
44	B	1285	1266	1.03
45	B	1202	1183	0.63
46	B	1184	1165	1.11
47	B	1110	1093	0.10
48	B	1015	999	0.43
49	B	990	975	0.42
50	B	946	932	2.48
51	B	850	837	0.28
52	B	796	784	2.92
53	B	723	712	1.21
54	B	484	476	0.37
55	B	331	326	0.03
56	B	270	266	0.07
57	B	108	106	0.04

Unscaled Zero Point Vibrational Energy (zpe) 42737.6 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 42083.7 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 B97D3/aug-cc-pVTZ

A	B	C
0.10427	0.09486	0.05702

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.775
C2	0.714	1.098	0.966
C3	-0.714	-1.098	0.966
C4	0.000	1.572	-0.311
C5	0.000	-1.572	-0.311
C6	0.304	0.703	-1.541
C7	-0.304	-0.703	-1.541
H8	-0.740	0.467	2.437
H9	0.740	-0.467	2.437
H10	1.715	0.749	0.682
H11	-1.715	-0.749	0.682
H12	0.878	1.954	1.632
H13	-0.878	-1.954	1.632
H14	0.323	2.596	-0.533
H15	-0.323	-2.596	-0.533
H16	-1.085	1.626	-0.145
H17	1.085	-1.626	-0.145
H18	1.397	0.620	-1.635
H19	-1.397	-0.620	-1.635
H20	-0.039	1.225	-2.444
H21	0.039	-1.225	-2.444

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		1.5397	1.5397	2.6123	2.6123	3.4033	3.4033	1.0976	1.0976	2.1676	2.1676	2.1468	2.1468	3.4892	3.4892	2.7402	2.7402	3.7369	3.7369	4.3930	4.3930
C2	1.5397		2.6199	1.5379	3.0451	2.5706	3.2506	2.1628	2.1484	1.0979	3.0650	1.0967	3.5063	2.1550	4.1201	2.1790	2.9657	2.7314	3.7647	3.4938	4.1808
C3	1.5397	2.6199		3.0451	1.5379	3.2506	2.5706	2.1484	2.1628	3.0650	1.0979	3.5063	1.0967	4.1201	2.1550	2.9657	2.1790	3.7647	2.7314	4.1808	3.4938
C4	2.6123	1.5379	3.0451		3.1442	1.5361	2.6041	3.0534	3.5014	2.1457	3.0523	2.1666	4.1207	1.0969	4.1869	1.0989	3.3813	2.1469	2.9171	2.1606	3.5176
C5	2.6123	3.0451	1.5379	3.1442		2.6041	1.5361	3.5014	3.0534	3.0523	2.1457	4.1207	2.1666	4.1869	1.0969	3.3813	1.0989	2.9171	2.1469	3.5176	2.1606
C6	3.4033	2.5706	3.2506	1.5361	2.6041		1.5323	4.1196	4.1694	2.6330	3.3358	3.4587	4.3042	2.1448	3.5066	2.1747	2.8254	1.0996	2.1571	1.0978	2.1457
C7	3.4033	3.2506	2.5706	2.6041	1.5361	1.5323		4.1694	4.1196	3.3358	2.6330	4.3042	3.4587	3.5066	2.1448	2.8254	2.1747	2.1571	1.0996	2.1457	1.0978
H8	1.0976	2.1628	2.1484	3.0534	3.5014	4.1196	4.1694		1.7508	3.0316	2.3475	2.3405	2.5548	3.8065	4.2874	2.8514	3.7922	4.6015	4.2656	4.9887	5.2241
H9	1.0976	2.1484	2.1628	3.5014	3.0534	4.1694	4.1196	1.7508		2.3475	3.0316	2.5548	2.3405	4.2874	3.8065	3.7922	2.8514	4.2656	4.6015	5.2241	4.9887
H10	2.1676	1.0979	3.0650	2.1457	3.0523	2.6330	3.3358	3.0316	2.3475		3.7433	1.7478	3.8646	2.6124	4.1019	3.0483	2.5931	2.3422	4.1142	3.6153	4.0590
H11	2.1676	3.0650	1.0979	3.0523	2.1457	3.3358	2.6330	2.3475	3.0316	3.7433		3.8646	1.7478	4.1019	2.6124	2.5931	3.0483	4.1142	2.3422	4.0590	3.6153
H12	2.1468	1.0967	3.5063	2.1666	4.1207	3.4587	4.3042	2.3405	2.5548	1.7478	3.8646		4.2841	2.3260	5.1805	2.6683	4.0023	3.5670	4.7409	4.2407	5.2367
H13	2.1468	3.5063	1.0967	4.1207	2.1666	4.3042	3.4587	2.5548	2.3405	3.8646	1.7478	4.2841		5.1805	2.3260	4.0023	2.6683	4.7409	3.5670	5.2367	4.2407
H14	3.4892	2.1550	4.1201	1.0969	4.1869	2.1448	3.5066	3.8065	4.2874	2.6124	4.1019	2.3260	5.1805		5.2329	1.7536	4.3082	2.5043	3.8104	2.3791	4.2820
H15	3.4892	4.1201	2.1550	4.1869	1.0969	3.5066	2.1448	4.2874	3.8065	4.1019	2.6124	5.1805	2.3260	5.2329		4.3082	1.7536	3.8104	2.5043	4.2820	2.3791
H16	2.7402	2.1790	2.9657	1.0989	3.3813	2.1747	2.8254	2.8514	3.7922	3.0483	2.5931	2.6683	4.0023	1.7536	4.3082		3.9096	3.0643	2.7135	2.5567	3.8310
H17	2.7402	2.9657	2.1790	3.3813	1.0989	2.8254	2.1747	3.7922	2.8514	2.5931	3.0483	4.0023	2.6683	4.3082	1.7536	3.9096		2.7135	3.0643	3.8310	2.5567
H18	3.7369	2.7314	3.7647	2.1469	2.9171	1.0996	2.1571	4.6015	4.2656	2.3422	4.1142	3.5670	4.7409	2.5043	3.8104	3.0643	2.7135		3.0563	1.7551	2.4295
H19	3.7369	3.7647	2.7314	2.9171	2.1469	2.1571	1.0996	4.2656	4.6015	4.1142	2.3422	4.7409	3.5670	3.8104	2.5043	2.7135	3.0643	3.0563		2.4295	1.7551
H20	4.3930	3.4938	4.1808	2.1606	3.5176	1.0978	2.1457	4.9887	5.2241	3.6153	4.0590	4.2407	5.2367	2.3791	4.2820	2.5567	3.8310	1.7551	2.4295		2.4519
H21	4.3930	4.1808	3.4938	3.5176	2.1606	2.1457	1.0978	5.2241	4.9887	4.0590	3.6153	5.2367	4.2407	4.2820	2.3791	3.8310	2.5567	2.4295	1.7551	2.4519

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.170	C1	C2	H10	109.392
C1	C2	H12	107.857	C1	C3	C5	116.170
C1	C3	H11	109.392	C1	C3	H13	107.857
C2	C1	C3	116.597	C2	C1	H8	109.036
C2	C1	H9	107.927	C2	C4	C6	113.496
C2	C4	H14	108.598	C2	C4	H16	110.352
C3	C1	H8	107.927	C3	C1	H9	109.036
C3	C5	C7	113.496	C3	C5	H15	108.598
C3	C5	H17	110.352	C4	C2	H10	107.831
C4	C2	H12	109.507	C4	C6	C7	116.136
C4	C6	H18	107.943	C4	C6	H20	109.097
C5	C3	H11	107.831	C5	C3	H13	109.507
C5	C7	C6	116.136	C5	C7	H19	107.943
C5	C7	H21	109.097	C6	C4	H14	107.931
C6	C4	H16	110.144	C6	C7	H19	108.981
C6	C7	H21	108.204	C7	C5	H15	107.931
C7	C5	H17	110.144	C7	C6	H18	108.981
C7	C6	H20	108.204	H8	C1	H9	105.801
H10	C2	H12	105.581	H11	C3	H13	105.581
H14	C4	H16	106.002	H15	C5	H17	106.002
H18	C6	H20	106.022	H19	C7	H21	106.022

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.118
2	C	-0.022
3	C	-0.022
4	C	-0.122
5	C	-0.122
6	C	-0.066
7	C	-0.066
8	H	0.042
9	H	0.042
10	H	0.070
11	H	0.070
12	H	0.029
13	H	0.029
14	H	-0.090
15	H	-0.090
16	H	0.095
17	H	0.095
18	H	0.080
19	H	0.080
20	H	0.042
21	H	0.042

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	-0.012	0.012
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.023	-0.194	0.000
y	-0.194	-47.147	0.000
z	0.000	0.000	-47.630

Traceless
	x	y	z
x	0.366	-0.194	0.000
y	-0.194	0.179	0.000
z	0.000	0.000	-0.545

Polar
3z²-r²	-1.090
x²-y²	0.124
xy	-0.194
xz	0.000
yz	0.000

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

	x	y	z
x	11.508	0.500	0.000
y	0.500	13.165	0.000
z	0.000	0.000	13.615

<r²> (average value of r²) Å²

<r²>	229.333
(<r²>)^1/2	15.144

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)