CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-275.282469
Energy at 298.15K	-275.299203
HF Energy	-275.282469
Nuclear repulsion energy	328.656954

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3049	2947	6.49
2	A	3039	2937	48.65
3	A	3033	2932	79.42
4	A	3017	2916	17.72
5	A	3007	2906	1.85
6	A	3005	2904	9.68
7	A	2995	2895	9.93
8	A	1512	1462	0.38
9	A	1496	1446	5.74
10	A	1492	1442	0.18
11	A	1488	1438	0.33
12	A	1400	1354	1.09
13	A	1394	1347	1.14
14	A	1378	1332	0.36
15	A	1317	1273	0.05
16	A	1310	1267	1.62
17	A	1235	1194	0.70
18	A	1220	1179	0.00
19	A	1118	1081	0.03
20	A	1056	1021	0.30
21	A	1013	980	0.03
22	A	960	928	1.44
23	A	854	826	0.51
24	A	826	798	1.55
25	A	731	707	0.01
26	A	522	505	0.16
27	A	392	379	0.00
28	A	309	299	0.00
29	A	172	166	0.00
30	B	3056	2954	137.92
31	B	3045	2943	132.08
32	B	3039	2937	51.35
33	B	3028	2927	9.33
34	B	3010	2909	29.65
35	B	3001	2901	14.82
36	B	2998	2898	21.16
37	B	1508	1457	16.90
38	B	1492	1442	7.58
39	B	1486	1437	0.78
40	B	1402	1355	2.29
41	B	1385	1339	0.00
42	B	1379	1333	0.41
43	B	1365	1319	0.19
44	B	1311	1267	0.97
45	B	1229	1188	0.68
46	B	1209	1169	1.22
47	B	1133	1095	0.09
48	B	1036	1001	0.52
49	B	1009	975	0.38
50	B	966	933	2.60
51	B	867	838	0.43
52	B	812	785	2.91
53	B	739	714	1.22
54	B	488	472	0.41
55	B	334	323	0.03
56	B	275	266	0.07
57	B	107	103	0.03

Unscaled Zero Point Vibrational Energy (zpe) 43523.1 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 42069.4 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-pVTZ

A	B	C
0.10388	0.09511	0.05684

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.772
C2	0.702	1.109	0.969
C3	-0.702	-1.109	0.969
C4	0.000	1.577	-0.315
C5	0.000	-1.577	-0.315
C6	0.303	0.703	-1.539
C7	-0.303	-0.703	-1.539
H8	-0.743	0.455	2.433
H9	0.743	-0.455	2.433
H10	1.710	0.780	0.698
H11	-1.710	-0.780	0.698
H12	0.844	1.963	1.636
H13	-0.844	-1.963	1.636
H14	0.334	2.593	-0.540
H15	-0.334	-2.593	-0.540
H16	-1.081	1.646	-0.156
H17	1.081	-1.646	-0.156
H18	1.391	0.623	-1.637
H19	-1.391	-0.623	-1.637
H20	-0.041	1.221	-2.439
H21	0.041	-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	2.6158	2.6158	3.3987	3.3987	1.0934	1.0934	2.1648	2.1648	2.1412	2.1412	3.4901	3.4901	2.7561	2.7561	3.7341	3.7341	4.3848	4.3848
C2	1.5390		2.6254	1.5361	3.0590	2.5718	3.2535	2.1589	2.1428	1.0940	3.0759	1.0926	3.5035	2.1480	4.1300	2.1758	2.9999	2.7384	3.7646	3.4898	4.1809
C3	1.5390	2.6254		3.0590	1.5361	3.2535	2.5718	2.1428	2.1589	3.0759	1.0940	3.5035	1.0926	4.1300	2.1480	2.9999	2.1758	3.7646	2.7384	4.1809	3.4898
C4	2.6158	1.5361	3.0590		3.1547	1.5348	2.6062	3.0599	3.4974	2.1410	3.0834	2.1598	4.1292	1.0929	4.1902	1.0950	3.4035	2.1432	2.9200	2.1546	3.5136
C5	2.6158	3.0590	1.5361	3.1547		2.6062	1.5348	3.4974	3.0599	3.0834	2.1410	4.1292	2.1598	4.1902	1.0929	3.4035	1.0950	2.9200	2.1432	3.5136	2.1546
C6	3.3987	2.5718	3.2535	1.5348	2.6062		1.5315	4.1153	4.1610	2.6438	3.3551	3.4582	4.3017	2.1386	3.5033	2.1721	2.8351	1.0954	2.1539	1.0936	2.1402
C7	3.3987	3.2535	2.5718	2.6062	1.5348	1.5315		4.1610	4.1153	3.3551	2.6438	4.3017	3.4582	3.5033	2.1386	2.8351	2.1721	2.1539	1.0954	2.1402	1.0936
H8	1.0934	2.1589	2.1428	3.0599	3.4974	4.1153	4.1610		1.7419	3.0220	2.3391	2.3303	2.5479	3.8171	4.2773	2.8701	3.8005	4.5985	4.2599	4.9819	5.2116
H9	1.0934	2.1428	2.1589	3.4974	3.0599	4.1610	4.1153	1.7419		2.3391	3.0220	2.5479	2.3303	4.2773	3.8171	3.8005	2.8701	4.2599	4.5985	5.2116	4.9819
H10	2.1648	1.0940	3.0759	2.1410	3.0834	2.6438	3.3551	3.0220	2.3391		3.7589	1.7398	3.8637	2.5909	4.1339	3.0444	2.6478	2.3615	4.1275	3.6194	4.0781
H11	2.1648	3.0759	1.0940	3.0834	2.1410	3.3551	2.6438	2.3391	3.0220	3.7589		3.8637	1.7398	4.1339	2.5909	2.6478	3.0444	4.1275	2.3615	4.0781	3.6194
H12	2.1412	1.0926	3.5035	2.1598	4.1292	3.4582	4.3017	2.3303	2.5479	1.7398	3.8637		4.2737	2.3214	5.1846	2.6492	4.0361	3.5779	4.7322	4.2353	5.2331
H13	2.1412	3.5035	1.0926	4.1292	2.1598	4.3017	3.4582	2.5479	2.3303	3.8637	1.7398	4.2737		5.1846	2.3214	4.0361	2.6492	4.7322	3.5779	5.2331	4.2353
H14	3.4901	2.1480	4.1300	1.0929	4.1902	2.1386	3.5033	3.8171	4.2773	2.5909	4.1339	2.3214	5.1846		5.2297	1.7455	4.3219	2.4907	3.8114	2.3734	4.2712
H15	3.4901	4.1300	2.1480	4.1902	1.0929	3.5033	2.1386	4.2773	3.8171	4.1339	2.5909	5.1846	2.3214	5.2297		4.3219	1.7455	3.8114	2.4907	4.2712	2.3734
H16	2.7561	2.1758	2.9999	1.0950	3.4035	2.1721	2.8351	2.8701	3.8005	3.0444	2.6478	2.6492	4.0361	1.7455	4.3219		3.9386	3.0579	2.7273	2.5447	3.8328
H17	2.7561	2.9999	2.1758	3.4035	1.0950	2.8351	2.1721	3.8005	2.8701	2.6478	3.0444	4.0361	2.6492	4.3219	1.7455	3.9386		2.7273	3.0579	3.8328	2.5447
H18	3.7341	2.7384	3.7646	2.1432	2.9200	1.0954	2.1539	4.5985	4.2599	2.3615	4.1275	3.5779	4.7322	2.4907	3.8114	3.0579	2.7273		3.0488	1.7469	2.4224
H19	3.7341	3.7646	2.7384	2.9200	2.1432	2.1539	1.0954	4.2599	4.5985	4.1275	2.3615	4.7322	3.5779	3.8114	2.4907	2.7273	3.0579	3.0488		2.4224	1.7469
H20	4.3848	3.4898	4.1809	2.1546	3.5136	1.0936	2.1402	4.9819	5.2116	3.6194	4.0781	4.2353	5.2331	2.3734	4.2712	2.5447	3.8328	1.7469	2.4224		2.4431
H21	4.3848	4.1809	3.4898	3.5136	2.1546	2.1402	1.0936	5.2116	4.9819	4.0781	3.6194	5.2331	4.2353	4.2712	2.3734	3.8328	2.5447	2.4224	1.7469	2.4431

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.566	C1	C2	H10	109.443
C1	C2	H12	107.698	C1	C3	C5	116.566
C1	C3	H11	109.443	C1	C3	H13	107.698
C2	C1	C3	117.070	C2	C1	H8	109.019
C2	C1	H9	107.775	C2	C4	C6	113.753
C2	C4	H14	108.407	C2	C4	H16	110.456
C3	C1	H8	107.775	C3	C1	H9	109.019
C3	C5	C7	113.753	C3	C5	H15	108.407
C3	C5	H17	110.456	C4	C2	H10	107.807
C4	C2	H12	109.337	C4	C6	C7	116.420
C4	C6	H18	107.978	C4	C6	H20	108.960
C5	C3	H11	107.807	C5	C3	H13	109.337
C5	C7	C6	116.420	C5	C7	H19	107.978
C5	C7	H21	108.960	C6	C4	H14	107.765
C6	C4	H16	110.255	C6	C7	H19	109.031
C6	C7	H21	108.073	C7	C5	H15	107.765
C7	C5	H17	110.255	C7	C6	H18	109.031
C7	C6	H20	108.073	H8	C1	H9	105.602
H10	C2	H12	105.436	H11	C3	H13	105.436
H14	C4	H16	105.843	H15	C5	H17	105.843
H18	C6	H20	105.884	H19	C7	H21	105.884

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/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	0.075
11	H	0.075
12	H	0.090
13	H	0.090
14	H	0.091
15	H	0.091
16	H	0.072
17	H	0.072
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	-47.059	-0.180	0.000
y	-0.180	-47.198	0.000
z	0.000	0.000	-47.642

Traceless
	x	y	z
x	0.361	-0.180	0.000
y	-0.180	0.153	0.000
z	0.000	0.000	-0.513

Polar
3z²-r²	-1.027
x²-y²	0.139
xy	-0.180
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	12.359	0.000
z	0.000	0.000	12.762

<r²> (average value of r²) Å²

<r²>	229.666
(<r²>)^1/2	15.155

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)