CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-275.189659
Energy at 298.15K	-275.206371
HF Energy	-275.189659
Nuclear repulsion energy	327.296011

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 B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	2964	5.05
2	A	3046	2955	43.06
3	A	3041	2950	78.85
4	A	3021	2930	20.48
5	A	3009	2919	2.79
6	A	3006	2916	8.32
7	A	2999	2909	12.03
8	A	1482	1437	0.25
9	A	1465	1421	4.72
10	A	1457	1414	0.16
11	A	1453	1410	0.19
12	A	1393	1351	0.91
13	A	1387	1346	1.95
14	A	1370	1329	3.58
15	A	1307	1268	0.00
16	A	1298	1259	1.74
17	A	1226	1189	0.89
18	A	1212	1176	0.15
19	A	1128	1094	0.03
20	A	1048	1017	0.08
21	A	1024	993	0.01
22	A	955	927	1.48
23	A	851	825	0.28
24	A	834	809	1.34
25	A	738	715	0.02
26	A	520	504	0.16
27	A	391	380	0.00
28	A	312	303	0.00
29	A	174	168	0.00
30	B	3063	2971	128.55
31	B	3052	2960	121.56
32	B	3046	2955	50.26
33	B	3036	2945	9.78
34	B	3012	2921	36.14
35	B	3005	2914	20.34
36	B	2999	2909	22.69
37	B	1473	1429	12.80
38	B	1461	1417	5.62
39	B	1452	1409	0.79
40	B	1389	1347	5.38
41	B	1380	1338	0.58
42	B	1372	1331	1.33
43	B	1347	1306	0.17
44	B	1300	1261	1.56
45	B	1222	1186	0.49
46	B	1199	1163	1.21
47	B	1143	1109	0.20
48	B	1029	998	0.31
49	B	1017	987	0.35
50	B	963	934	2.31
51	B	865	839	0.22
52	B	817	792	2.10
53	B	732	710	0.96
54	B	487	472	0.44
55	B	334	324	0.05
56	B	277	269	0.02
57	B	108	105	0.04

Unscaled Zero Point Vibrational Energy (zpe) 43390.8 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 42089.0 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 B3LYP/cc-pVDZ

A	B	C
0.10312	0.09452	0.05648

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.776
C2	0.702	1.113	0.971
C3	-0.702	-1.113	0.971
C4	0.000	1.582	-0.316
C5	0.000	-1.582	-0.316
C6	0.304	0.705	-1.542
C7	-0.304	-0.705	-1.542
H8	-0.751	0.456	2.445
H9	0.751	-0.456	2.445
H10	1.722	0.785	0.698
H11	-1.722	-0.785	0.698
H12	0.845	1.975	1.645
H13	-0.845	-1.975	1.645
H14	0.338	2.608	-0.544
H15	-0.338	-2.608	-0.544
H16	-1.092	1.655	-0.157
H17	1.092	-1.655	-0.157
H18	1.403	0.624	-1.641
H19	-1.403	-0.624	-1.641
H20	-0.041	1.227	-2.452
H21	0.041	-1.227	-2.452

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		1.5423	1.5423	2.6227	2.6227	3.4058	3.4058	1.1048	1.1048	2.1773	2.1773	2.1522	2.1522	3.5064	3.5064	2.7691	2.7691	3.7461	3.7461	4.4030	4.4030
C2	1.5423		2.6316	1.5394	3.0679	2.5775	3.2609	2.1716	2.1533	1.1055	3.0901	1.1037	3.5189	2.1590	4.1497	2.1877	3.0145	2.7486	3.7780	3.5053	4.1994
C3	1.5423	2.6316		3.0679	1.5394	3.2609	2.5775	2.1533	2.1716	3.0901	1.1055	3.5189	1.1037	4.1497	2.1590	3.0145	2.1877	3.7780	2.7486	4.1994	3.5053
C4	2.6227	1.5394	3.0679		3.1638	1.5381	2.6123	3.0752	3.5132	2.1514	3.0974	2.1714	4.1489	1.1038	4.2093	1.1064	3.4200	2.1546	2.9311	2.1660	3.5294
C5	2.6227	3.0679	1.5394	3.1638		2.6123	1.5381	3.5132	3.0752	3.0974	2.1514	4.1489	2.1714	4.2093	1.1038	3.4200	1.1064	2.9311	2.1546	3.5294	2.1660
C6	3.4058	2.5775	3.2609	1.5381	2.6123		1.5347	4.1324	4.1772	2.6528	3.3677	3.4739	4.3199	2.1493	3.5186	2.1846	2.8477	1.1069	2.1657	1.1047	2.1515
C7	3.4058	3.2609	2.5775	2.6123	1.5381	1.5347		4.1772	4.1324	3.3677	2.6528	4.3199	3.4739	3.5186	2.1493	2.8477	2.1846	2.1657	1.1069	2.1515	1.1047
H8	1.1048	2.1716	2.1533	3.0752	3.5132	4.1324	4.1772		1.7578	3.0455	2.3521	2.3442	2.5612	3.8408	4.3001	2.8854	3.8246	4.6225	4.2765	5.0087	5.2392
H9	1.1048	2.1533	2.1716	3.5132	3.0752	4.1772	4.1324	1.7578		2.3521	3.0455	2.5612	2.3442	4.3001	3.8408	3.8246	2.8854	4.2765	4.6225	5.2392	5.0087
H10	2.1773	1.1055	3.0901	2.1514	3.0974	2.6528	3.3677	3.0455	2.3521		3.7840	1.7557	3.8858	2.6036	4.1587	3.0672	2.6608	2.3663	4.1501	3.6374	4.0987
H11	2.1773	3.0901	1.1055	3.0974	2.1514	3.3677	2.6528	2.3521	3.0455	3.7840		3.8858	1.7557	4.1587	2.6036	2.6608	3.0672	4.1501	2.3663	4.0987	3.6374
H12	2.1522	1.1037	3.5189	2.1714	4.1489	3.4739	4.3199	2.3442	2.5612	1.7557	3.8858		4.2965	2.3341	5.2148	2.6651	4.0605	3.5967	4.7549	4.2586	5.2623
H13	2.1522	3.5189	1.1037	4.1489	2.1714	4.3199	3.4739	2.5612	2.3442	3.8858	1.7557	4.2965		5.2148	2.3341	4.0605	2.6651	4.7549	3.5967	5.2623	4.2586
H14	3.5064	2.1590	4.1497	1.1038	4.2093	2.1493	3.5186	3.8408	4.3001	2.6036	4.1587	2.3341	5.2148		5.2589	1.7620	4.3460	2.5043	3.8317	2.3860	4.2937
H15	3.5064	4.1497	2.1590	4.2093	1.1038	3.5186	2.1493	4.3001	3.8408	4.1587	2.6036	5.2148	2.3341	5.2589		4.3460	1.7620	3.8317	2.5043	4.2937	2.3860
H16	2.7691	2.1877	3.0145	1.1064	3.4200	2.1846	2.8477	2.8854	3.8246	3.0672	2.6608	2.6651	4.0605	1.7620	4.3460		3.9661	3.0813	2.7374	2.5608	3.8550
H17	2.7691	3.0145	2.1877	3.4200	1.1064	2.8477	2.1846	3.8246	2.8854	2.6608	3.0672	4.0605	2.6651	4.3460	1.7620	3.9661		2.7374	3.0813	3.8550	2.5608
H18	3.7461	2.7486	3.7780	2.1546	2.9311	1.1069	2.1657	4.6225	4.2765	2.3663	4.1501	3.5967	4.7549	2.5043	3.8317	3.0813	2.7374		3.0719	1.7633	2.4375
H19	3.7461	3.7780	2.7486	2.9311	2.1546	2.1657	1.1069	4.2765	4.6225	4.1501	2.3663	4.7549	3.5967	3.8317	2.5043	2.7374	3.0813	3.0719		2.4375	1.7633
H20	4.4030	3.5053	4.1994	2.1660	3.5294	1.1047	2.1515	5.0087	5.2392	3.6374	4.0987	4.2586	5.2623	2.3860	4.2937	2.5608	3.8550	1.7633	2.4375		2.4556
H21	4.4030	4.1994	3.5053	3.5294	2.1660	2.1515	1.1047	5.2392	5.0087	4.0987	3.6374	5.2623	4.2586	4.2937	2.3860	3.8550	2.5608	2.4375	1.7633	2.4556

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.655	C1	C2	H10	109.529
C1	C2	H12	107.704	C1	C3	C5	116.655
C1	C3	H11	109.529	C1	C3	H13	107.704
C2	C1	C3	117.109	C2	C1	H8	109.130
C2	C1	H9	107.727	C2	C4	C6	113.763
C2	C4	H14	108.407	C2	C4	H16	110.487
C3	C1	H8	107.727	C3	C1	H9	109.130
C3	C5	C7	113.763	C3	C5	H15	108.407
C3	C5	H17	110.487	C4	C2	H10	107.733
C4	C2	H12	109.374	C4	C6	C7	116.457
C4	C6	H18	107.978	C4	C6	H20	108.989
C5	C3	H11	107.733	C5	C3	H13	109.374
C5	C7	C6	116.457	C5	C7	H19	107.978
C5	C7	H21	108.989	C6	C4	H14	107.752
C6	C4	H16	110.331	C6	C7	H19	109.059
C6	C7	H21	108.099	C7	C5	H15	107.752
C7	C5	H17	110.331	C7	C6	H18	109.059
C7	C6	H20	108.099	H8	C1	H9	105.412
H10	C2	H12	105.265	H11	C3	H13	105.265
H14	C4	H16	105.726	H15	C5	H17	105.726
H18	C6	H20	105.744	H19	C7	H21	105.744

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.010
2	C	-0.001
3	C	-0.001
4	C	0.011
5	C	0.011
6	C	0.006
7	C	0.006
8	H	0.000
9	H	0.000
10	H	-0.000
11	H	-0.000
12	H	-0.006
13	H	-0.006
14	H	-0.004
15	H	-0.004
16	H	-0.004
17	H	-0.004
18	H	-0.000
19	H	-0.000
20	H	-0.007
21	H	-0.007

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	-0.004	0.004
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.841	-0.127	0.000
y	-0.127	-46.890	0.000
z	0.000	0.000	-47.321

Traceless
	x	y	z
x	0.265	-0.127	0.000
y	-0.127	0.191	0.000
z	0.000	0.000	-0.455

Polar
3z²-r²	-0.910
x²-y²	0.049
xy	-0.127
xz	0.000
yz	0.000

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

	x	y	z
x	10.256	0.396	0.000
y	0.396	11.677	0.000
z	0.000	0.000	12.051

<r²> (average value of r²) Å²

<r²>	230.989
(<r²>)^1/2	15.198

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)