CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-275.208649
Energy at 298.15K	-275.225359
HF Energy	-275.208649
Nuclear repulsion energy	327.733995

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	2970	5.08
2	A	3051	2961	42.77
3	A	3045	2955	81.46
4	A	3024	2934	22.50
5	A	3014	2924	2.21
6	A	3011	2922	12.32
7	A	3002	2913	15.12
8	A	1495	1451	0.62
9	A	1478	1434	5.79
10	A	1469	1425	0.15
11	A	1466	1423	0.66
12	A	1388	1347	0.44
13	A	1380	1339	1.23
14	A	1362	1322	0.56
15	A	1302	1264	0.01
16	A	1293	1254	1.92
17	A	1223	1187	0.84
18	A	1210	1174	0.06
19	A	1122	1089	0.05
20	A	1044	1013	0.17
21	A	1020	989	0.02
22	A	955	927	1.39
23	A	844	819	0.11
24	A	833	809	1.73
25	A	734	712	0.01
26	A	518	502	0.14
27	A	390	379	0.00
28	A	310	300	0.00
29	A	165	160	0.00
30	B	3067	2977	132.20
31	B	3057	2967	132.42
32	B	3051	2961	47.09
33	B	3040	2950	11.53
34	B	3017	2927	45.84
35	B	3008	2919	19.69
36	B	3003	2915	23.34
37	B	1485	1441	16.90
38	B	1472	1428	8.17
39	B	1462	1419	1.08
40	B	1382	1341	1.54
41	B	1372	1331	0.01
42	B	1366	1325	0.75
43	B	1343	1303	0.15
44	B	1297	1259	1.18
45	B	1219	1183	0.70
46	B	1196	1161	1.20
47	B	1138	1104	0.20
48	B	1023	993	0.33
49	B	1013	983	0.52
50	B	959	930	2.44
51	B	861	835	0.23
52	B	811	787	2.84
53	B	735	713	1.10
54	B	488	474	0.32
55	B	333	323	0.02
56	B	274	266	0.05
57	B	115	112	0.04

Unscaled Zero Point Vibrational Energy (zpe) 43395.6 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 42111.1 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/aug-cc-pVDZ

A	B	C
0.10373	0.09441	0.05670

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.779
C2	0.712	1.103	0.969
C3	-0.712	-1.103	0.969
C4	0.000	1.576	-0.312
C5	0.000	-1.576	-0.312
C6	0.301	0.706	-1.545
C7	-0.301	-0.706	-1.545
H8	-0.744	0.465	2.444
H9	0.744	-0.465	2.444
H10	1.721	0.758	0.689
H11	-1.721	-0.758	0.689
H12	0.870	1.962	1.638
H13	-0.870	-1.962	1.638
H14	0.331	2.601	-0.536
H15	-0.331	-2.601	-0.536
H16	-1.088	1.638	-0.146
H17	1.088	-1.638	-0.146
H18	1.397	0.630	-1.649
H19	-1.397	-0.630	-1.649
H20	-0.054	1.229	-2.447
H21	0.054	-1.229	-2.447

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		1.5424	1.5424	2.6182	2.6182	3.4112	3.4112	1.1013	1.1013	2.1735	2.1735	2.1508	2.1508	3.4979	3.4979	2.7521	2.7521	3.7547	3.7547	4.4011	4.4011
C2	1.5424		2.6252	1.5400	3.0532	2.5776	3.2584	2.1689	2.1529	1.1016	3.0758	1.1004	3.5131	2.1579	4.1318	2.1846	2.9828	2.7465	3.7820	3.5028	4.1876
C3	1.5424	2.6252		3.0532	1.5400	3.2584	2.5776	2.1529	2.1689	3.0758	1.1016	3.5131	1.1004	4.1318	2.1579	2.9828	2.1846	3.7820	2.7465	4.1876	3.5028
C4	2.6182	1.5400	3.0532		3.1520	1.5386	2.6115	3.0631	3.5093	2.1517	3.0678	2.1696	4.1322	1.1005	4.1964	1.1027	3.3977	2.1524	2.9338	2.1637	3.5253
C5	2.6182	3.0532	1.5400	3.1520		2.6115	1.5386	3.5093	3.0631	3.0678	2.1517	4.1322	2.1696	4.1964	1.1005	3.3977	1.1027	2.9338	2.1524	3.5253	2.1637
C6	3.4112	2.5776	3.2584	1.5386	2.6115		1.5357	4.1306	4.1808	2.6468	3.3499	3.4682	4.3151	2.1471	3.5154	2.1809	2.8414	1.1032	2.1637	1.1012	2.1493
C7	3.4112	3.2584	2.5776	2.6115	1.5386	1.5357		4.1808	4.1306	3.3499	2.6468	4.3151	3.4682	3.5154	2.1471	2.8414	2.1809	2.1637	1.1032	2.1493	1.1012
H8	1.1013	2.1689	2.1529	3.0631	3.5093	4.1306	4.1808		1.7554	3.0401	2.3519	2.3444	2.5606	3.8209	4.2959	2.8641	3.8069	4.6220	4.2868	4.9980	5.2370
H9	1.1013	2.1529	2.1689	3.5093	3.0631	4.1808	4.1306	1.7554		2.3519	3.0401	2.5606	2.3444	4.2959	3.8209	3.8069	2.8641	4.2868	4.6220	5.2370	4.9980
H10	2.1735	1.1016	3.0758	2.1517	3.0678	2.6468	3.3499	3.0401	2.3519		3.7606	1.7527	3.8746	2.6130	4.1227	3.0596	2.6156	2.3633	4.1366	3.6333	4.0694
H11	2.1735	3.0758	1.1016	3.0678	2.1517	3.3499	2.6468	2.3519	3.0401	3.7606		3.8746	1.7527	4.1227	2.6130	2.6156	3.0596	4.1366	2.3633	4.0694	3.6333
H12	2.1508	1.1004	3.5131	2.1696	4.1322	3.4682	4.3151	2.3444	2.5606	1.7527	3.8746		4.2924	2.3292	5.1952	2.6688	4.0239	3.5849	4.7603	4.2514	5.2470
H13	2.1508	3.5131	1.1004	4.1322	2.1696	4.3151	3.4682	2.5606	2.3444	3.8746	1.7527	4.2924		5.1952	2.3292	4.0239	2.6688	4.7603	3.5849	5.2470	4.2514
H14	3.4979	2.1579	4.1318	1.1005	4.1964	2.1471	3.5154	3.8209	4.2959	2.6130	4.1227	2.3292	5.1952		5.2446	1.7588	4.3246	2.5019	3.8298	2.3839	4.2893
H15	3.4979	4.1318	2.1579	4.1964	1.1005	3.5154	2.1471	4.2959	3.8209	4.1227	2.6130	5.1952	2.3292	5.2446		4.3246	1.7588	3.8298	2.5019	4.2893	2.3839
H16	2.7521	2.1846	2.9828	1.1027	3.3977	2.1809	2.8414	2.8641	3.8069	3.0596	2.6156	2.6688	4.0239	1.7588	4.3246		3.9339	3.0743	2.7388	2.5558	3.8495
H17	2.7521	2.9828	2.1846	3.3977	1.1027	2.8414	2.1809	3.8069	2.8641	2.6156	3.0596	4.0239	2.6688	4.3246	1.7588	3.9339		2.7388	3.0743	3.8495	2.5558
H18	3.7547	2.7465	3.7820	2.1524	2.9338	1.1032	2.1637	4.6220	4.2868	2.3633	4.1366	3.5849	4.7603	2.5019	3.8298	3.0743	2.7388		3.0652	1.7605	2.4286
H19	3.7547	3.7820	2.7465	2.9338	2.1524	2.1637	1.1032	4.2868	4.6220	4.1366	2.3633	4.7603	3.5849	3.8298	2.5019	2.7388	3.0743	3.0652		2.4286	1.7605
H20	4.4011	3.5028	4.1876	2.1637	3.5253	1.1012	2.1493	4.9980	5.2370	3.6333	4.0694	4.2514	5.2470	2.3839	4.2893	2.5558	3.8495	1.7605	2.4286		2.4600
H21	4.4011	4.1876	3.5028	3.5253	2.1637	2.1493	1.1012	5.2370	4.9980	4.0694	3.6333	5.2470	4.2514	4.2893	2.3839	3.8495	2.5558	2.4286	1.7605	2.4600

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.289	C1	C2	H10	109.447
C1	C2	H12	107.770	C1	C3	C5	116.289
C1	C3	H11	109.447	C1	C3	H13	107.770
C2	C1	C3	116.641	C2	C1	H8	109.108
C2	C1	H9	107.880	C2	C4	C6	113.705
C2	C4	H14	108.468	C2	C4	H16	110.418
C3	C1	H8	107.880	C3	C1	H9	109.108
C3	C5	C7	113.705	C3	C5	H15	108.468
C3	C5	H17	110.418	C4	C2	H10	107.935
C4	C2	H12	109.377	C4	C6	C7	116.304
C4	C6	H18	107.992	C4	C6	H20	108.971
C5	C3	H11	107.935	C5	C3	H13	109.377
C5	C7	C6	116.304	C5	C7	H19	107.992
C5	C7	H21	108.971	C6	C4	H14	107.737
C6	C4	H16	110.227	C6	C7	H19	109.048
C6	C7	H21	108.059	C7	C5	H15	107.737
C7	C5	H17	110.227	C7	C6	H18	109.048
C7	C6	H20	108.059	H8	C1	H9	105.690
H10	C2	H12	105.500	H11	C3	H13	105.500
H14	C4	H16	105.938	H15	C5	H17	105.938
H18	C6	H20	105.992	H19	C7	H21	105.992

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.720
2	C	0.845
3	C	0.845
4	C	1.192
5	C	1.192
6	C	0.772
7	C	0.772
8	H	-0.393
9	H	-0.393
10	H	-0.484
11	H	-0.484
12	H	-0.475
13	H	-0.475
14	H	-0.500
15	H	-0.500
16	H	-0.458
17	H	-0.458
18	H	-0.420
19	H	-0.420
20	H	-0.439
21	H	-0.439

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	-47.339	-0.205	0.000
y	-0.205	-47.516	0.000
z	0.000	0.000	-48.013

Traceless
	x	y	z
x	0.426	-0.205	0.000
y	-0.205	0.160	0.000
z	0.000	0.000	-0.586

Polar
3z²-r²	-1.171
x²-y²	0.177
xy	-0.205
xz	0.000
yz	0.000

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

	x	y	z
x	11.337	0.484	0.000
y	0.484	12.951	0.000
z	0.000	0.000	13.379

<r²> (average value of r²) Å²

<r²>	230.680
(<r²>)^1/2	15.188

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)