CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-275.282515
Energy at 298.15K	-275.299244
HF Energy	-275.282515
Nuclear repulsion energy	328.683235

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3048	2946	5.48
2	A	3038	2937	48.11
3	A	3033	2932	82.00
4	A	3015	2915	17.29
5	A	3006	2906	0.49
6	A	3004	2904	10.55
7	A	2994	2894	9.83
8	A	1512	1462	0.48
9	A	1497	1447	5.59
10	A	1492	1442	0.11
11	A	1488	1438	0.48
12	A	1401	1354	1.09
13	A	1395	1348	1.16
14	A	1379	1333	0.28
15	A	1318	1274	0.04
16	A	1310	1266	1.65
17	A	1235	1194	0.70
18	A	1221	1180	0.01
19	A	1118	1081	0.03
20	A	1055	1020	0.28
21	A	1015	981	0.02
22	A	961	929	1.50
23	A	854	825	0.49
24	A	827	800	1.54
25	A	730	706	0.01
26	A	522	504	0.17
27	A	390	377	0.00
28	A	312	301	0.00
29	A	165	159	0.00
30	B	3055	2953	138.74
31	B	3044	2943	132.67
32	B	3038	2937	48.26
33	B	3027	2926	9.75
34	B	3009	2909	32.57
35	B	3000	2900	12.39
36	B	2997	2897	21.77
37	B	1507	1456	17.09
38	B	1491	1441	7.25
39	B	1486	1437	0.99
40	B	1402	1355	2.31
41	B	1386	1340	0.00
42	B	1378	1333	0.39
43	B	1366	1320	0.20
44	B	1311	1268	0.99
45	B	1230	1189	0.68
46	B	1209	1169	1.19
47	B	1134	1096	0.09
48	B	1035	1000	0.54
49	B	1009	976	0.41
50	B	965	933	2.54
51	B	866	837	0.42
52	B	813	786	3.00
53	B	740	716	1.23
54	B	489	473	0.40
55	B	333	322	0.03
56	B	276	267	0.07
57	B	110	106	0.03

Unscaled Zero Point Vibrational Energy (zpe) 43518.4 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 42069.2 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.10392	0.09511	0.05686

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.772
C2	0.704	1.108	0.968
C3	-0.704	-1.108	0.968
C4	0.000	1.577	-0.314
C5	0.000	-1.577	-0.314
C6	0.302	0.704	-1.539
C7	-0.302	-0.704	-1.539
H8	-0.742	0.456	2.433
H9	0.742	-0.456	2.433
H10	1.710	0.777	0.696
H11	-1.710	-0.777	0.696
H12	0.849	1.961	1.635
H13	-0.849	-1.961	1.635
H14	0.333	2.593	-0.539
H15	-0.333	-2.593	-0.539
H16	-1.081	1.645	-0.154
H17	1.081	-1.645	-0.154
H18	1.390	0.625	-1.638
H19	-1.390	-0.625	-1.638
H20	-0.044	1.221	-2.439
H21	0.044	-1.221	-2.439

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		1.5390	1.5390	2.6150	2.6150	3.3990	3.3990	1.0935	1.0935	2.1648	2.1648	2.1413	2.1413	3.4892	3.4892	2.7539	2.7539	3.7356	3.7356	4.3846	4.3846
C2	1.5390		2.6246	1.5359	3.0571	2.5714	3.2529	2.1592	2.1430	1.0939	3.0745	1.0927	3.5031	2.1480	4.1282	2.1755	2.9965	2.7381	3.7658	3.4897	4.1793
C3	1.5390	2.6246		3.0571	1.5359	3.2529	2.5714	2.1430	2.1592	3.0745	1.0939	3.5031	1.0927	4.1282	2.1480	2.9965	2.1755	3.7658	2.7381	4.1793	3.4897
C4	2.6150	1.5359	3.0571		3.1538	1.5348	2.6068	3.0585	3.4970	2.1413	3.0798	2.1599	4.1274	1.0929	4.1895	1.0949	3.4024	2.1430	2.9218	2.1548	3.5138
C5	2.6150	3.0571	1.5359	3.1538		2.6068	1.5348	3.4970	3.0585	3.0798	2.1413	4.1274	2.1599	4.1895	1.0929	3.4024	1.0949	2.9218	2.1430	3.5138	2.1548
C6	3.3990	2.5714	3.2529	1.5348	2.6068		1.5319	4.1151	4.1618	2.6431	3.3526	3.4577	4.3015	2.1384	3.5037	2.1723	2.8363	1.0954	2.1542	1.0936	2.1405
C7	3.3990	3.2529	2.5714	2.6068	1.5348	1.5319		4.1618	4.1151	3.3526	2.6431	4.3015	3.4577	3.5037	2.1384	2.8363	2.1723	2.1542	1.0954	2.1405	1.0936
H8	1.0935	2.1592	2.1430	3.0585	3.4970	4.1151	4.1618		1.7419	3.0225	2.3397	2.3311	2.5476	3.8153	4.2773	2.8674	3.7988	4.5993	4.2622	4.9810	5.2121
H9	1.0935	2.1430	2.1592	3.4970	3.0585	4.1618	4.1151	1.7419		2.3397	3.0225	2.5476	2.3311	4.2773	3.8153	3.7988	2.8674	4.2622	4.5993	5.2121	4.9810
H10	2.1648	1.0939	3.0745	2.1413	3.0798	2.6431	3.3526	3.0225	2.3397		3.7569	1.7396	3.8634	2.5923	4.1300	3.0442	2.6428	2.3611	4.1266	3.6195	4.0740
H11	2.1648	3.0745	1.0939	3.0798	2.1413	3.3526	2.6431	2.3397	3.0225	3.7569		3.8634	1.7396	4.1300	2.5923	2.6428	3.0442	4.1266	2.3611	4.0740	3.6195
H12	2.1413	1.0927	3.5031	2.1599	4.1274	3.4577	4.3015	2.3311	2.5476	1.7396	3.8634		4.2738	2.3214	5.1829	2.6500	4.0322	3.5765	4.7346	4.2353	5.2317
H13	2.1413	3.5031	1.0927	4.1274	2.1599	4.3015	3.4577	2.5476	2.3311	3.8634	1.7396	4.2738		5.1829	2.3214	4.0322	2.6500	4.7346	3.5765	5.2317	4.2353
H14	3.4892	2.1480	4.1282	1.0929	4.1895	2.1384	3.5037	3.8153	4.2773	2.5923	4.1300	2.3214	5.1829		5.2291	1.7455	4.3210	2.4899	3.8130	2.3738	4.2715
H15	3.4892	4.1282	2.1480	4.1895	1.0929	3.5037	2.1384	4.2773	3.8153	4.1300	2.5923	5.1829	2.3214	5.2291		4.3210	1.7455	3.8130	2.4899	4.2715	2.3738
H16	2.7539	2.1755	2.9965	1.0949	3.4024	2.1723	2.8363	2.8674	3.7988	3.0442	2.6428	2.6500	4.0322	1.7455	4.3210		3.9371	3.0579	2.7303	2.5449	3.8344
H17	2.7539	2.9965	2.1755	3.4024	1.0949	2.8363	2.1723	3.7988	2.8674	2.6428	3.0442	4.0322	2.6500	4.3210	1.7455	3.9371		2.7303	3.0579	3.8344	2.5449
H18	3.7356	2.7381	3.7658	2.1430	2.9218	1.0954	2.1542	4.5993	4.2622	2.3611	4.1266	3.5765	4.7346	2.4899	3.8130	3.0579	2.7303		3.0488	1.7470	2.4216
H19	3.7356	3.7658	2.7381	2.9218	2.1430	2.1542	1.0954	4.2622	4.5993	4.1266	2.3611	4.7346	3.5765	3.8130	2.4899	2.7303	3.0579	3.0488		2.4216	1.7470
H20	4.3846	3.4897	4.1793	2.1548	3.5138	1.0936	2.1405	4.9810	5.2121	3.6195	4.0740	4.2353	5.2317	2.3738	4.2715	2.5449	3.8344	1.7470	2.4216		2.4442
H21	4.3846	4.1793	3.4897	3.5138	2.1548	2.1405	1.0936	5.2121	4.9810	4.0740	3.6195	5.2317	4.2353	4.2715	2.3738	3.8344	2.5449	2.4216	1.7470	2.4442

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.516	C1	C2	H10	109.450
C1	C2	H12	107.700	C1	C3	C5	116.516
C1	C3	H11	109.450	C1	C3	H13	107.700
C2	C1	C3	117.012	C2	C1	H8	109.038
C2	C1	H9	107.789	C2	C4	C6	113.739
C2	C4	H14	108.422	C2	C4	H16	110.448
C3	C1	H8	107.789	C3	C1	H9	109.038
C3	C5	C7	113.739	C3	C5	H15	108.422
C3	C5	H17	110.448	C4	C2	H10	107.843
C4	C2	H12	109.358	C4	C6	C7	116.431
C4	C6	H18	107.959	C4	C6	H20	108.979
C5	C3	H11	107.843	C5	C3	H13	109.358
C5	C7	C6	116.431	C5	C7	H19	107.959
C5	C7	H21	108.979	C6	C4	H14	107.750
C6	C4	H16	110.275	C6	C7	H19	109.021
C6	C7	H21	108.067	C7	C5	H15	107.750
C7	C5	H17	110.275	C7	C6	H18	109.021
C7	C6	H20	108.067	H8	C1	H9	105.598
H10	C2	H12	105.423	H11	C3	H13	105.423
H14	C4	H16	105.846	H15	C5	H17	105.846
H18	C6	H20	105.889	H19	C7	H21	105.889

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.180
2	C	-0.161
3	C	-0.161
4	C	-0.161
5	C	-0.161
6	C	-0.165
7	C	-0.165
8	H	0.085
9	H	0.085
10	H	0.074
11	H	0.074
12	H	0.090
13	H	0.090
14	H	0.091
15	H	0.091
16	H	0.073
17	H	0.073
18	H	0.075
19	H	0.075
20	H	0.088
21	H	0.088

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	-47.057	-0.179	0.000
y	-0.179	-47.199	0.000
z	0.000	0.000	-47.642

Traceless
	x	y	z
x	0.363	-0.179	0.000
y	-0.179	0.150	0.000
z	0.000	0.000	-0.513

Polar
3z²-r²	-1.027
x²-y²	0.142
xy	-0.179
xz	0.000
yz	0.000

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

	x	y	z
x	10.807	0.447	0.000
y	0.447	12.357	0.000
z	0.000	0.000	12.762

<r²> (average value of r²) Å²

<r²>	229.609
(<r²>)^1/2	15.153

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)