CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-273.887633
Energy at 298.15K	-273.902448
Nuclear repulsion energy	325.378733

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3015	3006	94.58
2	A₁	3011	3002	14.34
3	A₁	2974	2965	11.22
4	A₁	2965	2956	52.31
5	A₁	1492	1488	0.26
6	A₁	1460	1456	4.77
7	A₁	1301	1297	0.81
8	A₁	1239	1235	0.86
9	A₁	1132	1128	0.85
10	A₁	959	957	0.04
11	A₁	894	891	1.15
12	A₁	850	848	0.87
13	A₁	796	793	0.17
14	A₁	733	730	0.66
15	A₁	396	395	0.00
16	A₂	2987	2978	0.00
17	A₂	2963	2954	0.00
18	A₂	1455	1451	0.00
19	A₂	1284	1280	0.00
20	A₂	1266	1262	0.00
21	A₂	1206	1202	0.00
22	A₂	1111	1108	0.00
23	A₂	941	938	0.00
24	A₂	920	917	0.00
25	A₂	536	535	0.00
26	A₂	172	171	0.00
27	B₁	3009	3000	66.68
28	B₁	3004	2995	5.91
29	B₁	2973	2964	97.65
30	B₁	1470	1465	3.87
31	B₁	1310	1306	0.24
32	B₁	1188	1185	1.91
33	B₁	1098	1095	0.15
34	B₁	1005	1002	0.56
35	B₁	916	913	0.13
36	B₁	856	853	0.95
37	B₁	787	785	0.26
38	B₁	444	443	0.01
39	B₂	3007	2997	100.99
40	B₂	2990	2981	13.09
41	B₂	2963	2954	53.20
42	B₂	1466	1462	1.19
43	B₂	1306	1302	0.78
44	B₂	1258	1254	0.17
45	B₂	1234	1231	0.65
46	B₂	1139	1136	0.33
47	B₂	1066	1063	0.11
48	B₂	932	929	0.30
49	B₂	789	787	1.73
50	B₂	737	735	0.06
51	B₂	337	336	0.15

Unscaled Zero Point Vibrational Energy (zpe) 37670.8 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 37557.8 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 BLYP/cc-pVTZ

A	B	C
0.12176	0.10558	0.09116

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.396
C2	0.000	1.139	0.342
C3	0.000	-1.139	0.342
C4	1.263	0.787	-0.496
C5	-1.263	0.787	-0.496
C6	-1.263	-0.787	-0.496
C7	1.263	-0.787	-0.496
H8	-0.892	0.000	2.035
H9	0.892	0.000	2.035
H10	0.000	2.161	0.734
H11	0.000	-2.161	0.734
H12	2.169	1.182	-0.021
H13	-2.169	-1.182	-0.021
H14	2.169	-1.182	-0.021
H15	-2.169	1.182	-0.021
H16	1.215	-1.210	-1.507
H17	-1.215	1.210	-1.507
H18	1.215	1.210	-1.507
H19	-1.215	-1.210	-1.507

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5521	1.5521	2.4074	2.4074	2.4074	2.4074	1.0973	1.0973	2.2606	2.2606	2.8480	2.8480	2.8480	2.8480	3.3714	3.3714	3.3714	3.3714
C2	1.5521		2.2783	1.5559	1.5559	2.4512	2.4512	2.2272	2.2272	1.0950	3.3238	2.1997	3.1978	3.1978	2.1997	3.2265	2.2131	2.2131	3.2265
C3	1.5521	2.2783		2.4512	2.4512	1.5559	1.5559	2.2272	2.2272	3.3238	1.0950	3.1978	2.1997	2.1997	3.1978	2.2131	3.2265	3.2265	2.2131
C4	2.4074	1.5559	2.4512		2.5257	2.9764	1.5747	3.4162	2.6766	2.2352	3.4356	1.0969	3.9855	2.2196	3.4872	2.2388	2.7089	1.0965	3.3388
C5	2.4074	1.5559	2.4512	2.5257		1.5747	2.9764	2.6766	3.4162	2.2352	3.4356	3.4872	2.2196	3.9855	1.0969	3.3388	1.0965	2.7089	2.2388
C6	2.4074	2.4512	1.5559	2.9764	1.5747		2.5257	2.6766	3.4162	3.4356	2.2352	3.9855	1.0969	3.4872	2.2196	2.7089	2.2388	3.3388	1.0965
C7	2.4074	2.4512	1.5559	1.5747	2.9764	2.5257		3.4162	2.6766	3.4356	2.2352	2.2196	3.4872	1.0969	3.9855	1.0965	3.3388	2.2388	2.7089
H8	1.0973	2.2272	2.2272	3.4162	2.6766	2.6766	3.4162		1.7843	2.6759	2.6759	3.8724	2.6935	3.8724	2.6935	4.2950	3.7566	4.2950	3.7566
H9	1.0973	2.2272	2.2272	2.6766	3.4162	3.4162	2.6766	1.7843		2.6759	2.6759	2.6935	3.8724	2.6935	3.8724	3.7566	4.2950	3.7566	4.2950
H10	2.2606	1.0950	3.3238	2.2352	2.2352	3.4356	3.4356	2.6759	2.6759		4.3229	2.4967	4.0566	4.0566	2.4967	4.2263	2.7207	2.7207	4.2263
H11	2.2606	3.3238	1.0950	3.4356	3.4356	2.2352	2.2352	2.6759	2.6759	4.3229		4.0566	2.4967	2.4967	4.0566	2.7207	4.2263	4.2263	2.7207
H12	2.8480	2.1997	3.1978	1.0969	3.4872	3.9855	2.2196	3.8724	2.6935	2.4967	4.0566		4.9409	2.3646	4.3383	2.9734	3.6958	1.7664	4.4023
H13	2.8480	3.1978	2.1997	3.9855	2.2196	1.0969	3.4872	2.6935	3.8724	4.0566	2.4967	4.9409		4.3383	2.3646	3.6958	2.9734	4.4023	1.7664
H14	2.8480	3.1978	2.1997	2.2196	3.9855	3.4872	1.0969	3.8724	2.6935	4.0566	2.4967	2.3646	4.3383		4.9409	1.7664	4.4023	2.9734	3.6958
H15	2.8480	2.1997	3.1978	3.4872	1.0969	2.2196	3.9855	2.6935	3.8724	2.4967	4.0566	4.3383	2.3646	4.9409		4.4023	1.7664	3.6958	2.9734
H16	3.3714	3.2265	2.2131	2.2388	3.3388	2.7089	1.0965	4.2950	3.7566	4.2263	2.7207	2.9734	3.6958	1.7664	4.4023		3.4285	2.4195	2.4292
H17	3.3714	2.2131	3.2265	2.7089	1.0965	2.2388	3.3388	3.7566	4.2950	2.7207	4.2263	3.6958	2.9734	4.4023	1.7664	3.4285		2.4292	2.4195
H18	3.3714	2.2131	3.2265	1.0965	2.7089	3.3388	2.2388	4.2950	3.7566	2.7207	4.2263	1.7664	4.4023	2.9734	3.6958	2.4195	2.4292		3.4285
H19	3.3714	3.2265	2.2131	3.3388	2.2388	1.0965	2.7089	3.7566	4.2950	4.2263	2.7207	4.4023	1.7664	3.6958	2.9734	2.4292	2.4195	3.4285

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.531	C1	C2	C5	101.531
C1	C2	H10	116.230	C1	C3	C6	101.531
C1	C3	C7	101.531	C1	C3	H11	116.230
C2	C1	C3	94.430	C2	C1	H8	113.296
C2	C1	H9	113.296	C2	C4	C7	103.067
C2	C4	H12	110.845	C2	C4	H18	111.939
C2	C5	C6	103.067	C2	C5	H15	110.845
C2	C5	H17	111.939	C3	C1	H8	113.296
C3	C1	H9	113.296	C3	C6	C5	103.067
C3	C6	H13	110.845	C3	C6	H19	111.939
C3	C7	C4	103.067	C3	C7	H14	110.845
C3	C7	H16	111.939	C4	C2	C5	108.520
C4	C2	H10	113.827	C4	C7	H14	111.103
C4	C7	H16	112.657	C5	C2	H10	113.827
C5	C6	H13	111.103	C5	C6	H19	112.657
C6	C3	C7	108.520	C6	C3	H11	113.827
C6	C5	H15	111.103	C6	C5	H17	112.657
C7	C3	H11	113.827	C7	C4	H12	111.103
C7	C4	H18	112.657	H8	C1	H9	108.785
H12	C4	H18	107.282	H13	C6	H19	107.282
H14	C7	H16	107.282	H15	C5	H17	107.282

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.139
2	C	0.014
3	C	0.014
4	C	-0.157
5	C	-0.157
6	C	-0.157
7	C	-0.157
8	H	0.058
9	H	0.058
10	H	0.050
11	H	0.050
12	H	0.070
13	H	0.070
14	H	0.070
15	H	0.070
16	H	0.060
17	H	0.060
18	H	0.060
19	H	0.060

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	0.093	0.093
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.079	0.000	0.000
y	0.000	-46.296	0.000
z	0.000	0.000	-45.841

Traceless
	x	y	z
x	-0.010	0.000	0.000
y	0.000	-0.336	0.000
z	0.000	0.000	0.346

Polar
3z²-r²	0.692
x²-y²	0.217
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	12.086	0.000	0.000
y	0.000	11.637	0.000
z	0.000	0.000	11.280

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: BLYP/cc-pVTZ

States and conformations

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All results from a given calculation for C7H12 (Norbornane)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)