CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-272.494092
Energy at 298.15K	-272.509140
Nuclear repulsion energy	325.466873

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3013	44.02
2	A₁	3129	3010	29.07
3	A₁	3077	2960	4.36
4	A₁	3069	2952	37.45
5	A₁	1576	1516	0.72
6	A₁	1538	1480	8.12
7	A₁	1361	1309	2.04
8	A₁	1303	1254	1.94
9	A₁	1193	1148	1.35
10	A₁	1005	967	0.02
11	A₁	932	897	1.72
12	A₁	886	852	1.48
13	A₁	829	797	0.04
14	A₁	764	735	1.07
15	A₁	418	402	0.03
16	A₂	3101	2984	0.00
17	A₂	3064	2948	0.00
18	A₂	1538	1480	0.00
19	A₂	1354	1303	0.00
20	A₂	1327	1277	0.00
21	A₂	1271	1222	0.00
22	A₂	1171	1127	0.00
23	A₂	988	950	0.00
24	A₂	964	927	0.00
25	A₂	563	542	0.00
26	A₂	170	163	0.00
27	B₁	3126	3007	48.28
28	B₁	3120	3001	0.01
29	B₁	3076	2959	72.70
30	B₁	1553	1494	6.60
31	B₁	1374	1321	0.12
32	B₁	1246	1199	4.20
33	B₁	1165	1120	0.14
34	B₁	1059	1018	0.60
35	B₁	956	919	0.32
36	B₁	884	850	1.06
37	B₁	816	785	0.59
38	B₁	453	436	0.00
39	B₂	3123	3004	66.17
40	B₂	3105	2987	7.59
41	B₂	3063	2947	43.68
42	B₂	1551	1493	2.79
43	B₂	1369	1317	3.98
44	B₂	1330	1280	0.19
45	B₂	1300	1251	1.37
46	B₂	1188	1143	0.24
47	B₂	1114	1071	0.35
48	B₂	982	945	0.51
49	B₂	820	789	2.74
50	B₂	773	744	0.02
51	B₂	352	339	0.14

Unscaled Zero Point Vibrational Energy (zpe) 39309.4 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 37815.6 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/3-21G*

A	B	C
0.12103	0.10599	0.09160

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.403
C2	0.000	1.144	0.349
C3	0.000	-1.144	0.349
C4	1.256	0.789	-0.500
C5	-1.256	0.789	-0.500
C6	-1.256	-0.789	-0.500
C7	1.256	-0.789	-0.500
H8	-0.898	0.000	2.030
H9	0.898	0.000	2.030
H10	0.000	2.162	0.742
H11	0.000	-2.162	0.742
H12	2.164	1.176	-0.026
H13	-2.164	-1.176	-0.026
H14	2.164	-1.176	-0.026
H15	-2.164	1.176	-0.026
H16	1.187	-1.204	-1.510
H17	-1.187	1.204	-1.510
H18	1.187	1.204	-1.510
H19	-1.187	-1.204	-1.510

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5554	1.5554	2.4128	2.4128	2.4128	2.4128	1.0948	1.0948	2.2611	2.2611	2.8475	2.8475	2.8475	2.8475	3.3683	3.3683	3.3683	3.3683
C2	1.5554		2.2878	1.5570	1.5570	2.4566	2.4566	2.2224	2.2224	1.0915	3.3294	2.1967	3.1946	3.1946	2.1967	3.2217	2.2067	2.2067	3.2217
C3	1.5554	2.2878		2.4566	2.4566	1.5570	1.5570	2.2224	2.2224	3.3294	1.0915	3.1946	2.1967	2.1967	3.1946	2.2067	3.2217	3.2217	2.2067
C4	2.4128	1.5570	2.4566		2.5119	2.9665	1.5783	3.4148	2.6742	2.2372	3.4395	1.0951	3.9728	2.2160	3.4744	2.2357	2.6761	1.0941	3.3110
C5	2.4128	1.5570	2.4566	2.5119		1.5783	2.9665	2.6742	3.4148	2.2372	3.4395	3.4744	2.2160	3.9728	1.0951	3.3110	1.0941	2.6761	2.2357
C6	2.4128	2.4566	1.5570	2.9665	1.5783		2.5119	2.6742	3.4148	3.4395	2.2372	3.9728	1.0951	3.4744	2.2160	2.6761	2.2357	3.3110	1.0941
C7	2.4128	2.4566	1.5570	1.5783	2.9665	2.5119		3.4148	2.6742	3.4395	2.2372	2.2160	3.4744	1.0951	3.9728	1.0941	3.3110	2.2357	2.6761
H8	1.0948	2.2224	2.2224	3.4148	2.6742	2.6742	3.4148		1.7953	2.6721	2.6721	3.8708	2.6856	3.8708	2.6856	4.2811	3.7503	4.2811	3.7503
H9	1.0948	2.2224	2.2224	2.6742	3.4148	3.4148	2.6742	1.7953		2.6721	2.6721	2.6856	3.8708	2.6856	3.8708	3.7503	4.2811	3.7503	4.2811
H10	2.2611	1.0915	3.3294	2.2372	2.2372	3.4395	3.4395	2.6721	2.6721		4.3245	2.4992	4.0516	4.0516	2.4992	4.2206	2.7199	2.7199	4.2206
H11	2.2611	3.3294	1.0915	3.4395	3.4395	2.2372	2.2372	2.6721	2.6721	4.3245		4.0516	2.4992	2.4992	4.0516	2.7199	4.2206	4.2206	2.7199
H12	2.8475	2.1967	3.1946	1.0951	3.4744	3.9728	2.2160	3.8708	2.6856	2.4992	4.0516		4.9259	2.3517	4.3284	2.9701	3.6655	1.7770	4.3703
H13	2.8475	3.1946	2.1967	3.9728	2.2160	1.0951	3.4744	2.6856	3.8708	4.0516	2.4992	4.9259		4.3284	2.3517	3.6655	2.9701	4.3703	1.7770
H14	2.8475	3.1946	2.1967	2.2160	3.9728	3.4744	1.0951	3.8708	2.6856	4.0516	2.4992	2.3517	4.3284		4.9259	1.7770	4.3703	2.9701	3.6655
H15	2.8475	2.1967	3.1946	3.4744	1.0951	2.2160	3.9728	2.6856	3.8708	2.4992	4.0516	4.3284	2.3517	4.9259		4.3703	1.7770	3.6655	2.9701
H16	3.3683	3.2217	2.2067	2.2357	3.3110	2.6761	1.0941	4.2811	3.7503	4.2206	2.7199	2.9701	3.6655	1.7770	4.3703		3.3822	2.4085	2.3746
H17	3.3683	2.2067	3.2217	2.6761	1.0941	2.2357	3.3110	3.7503	4.2811	2.7199	4.2206	3.6655	2.9701	4.3703	1.7770	3.3822		2.3746	2.4085
H18	3.3683	2.2067	3.2217	1.0941	2.6761	3.3110	2.2357	4.2811	3.7503	2.7199	4.2206	1.7770	4.3703	2.9701	3.6655	2.4085	2.3746		3.3822
H19	3.3683	3.2217	2.2067	3.3110	2.2357	1.0941	2.6761	3.7503	4.2811	4.2206	2.7199	4.3703	1.7770	3.6655	2.9701	2.3746	2.4085	3.3822

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.652	C1	C2	C5	101.652
C1	C2	H10	116.258	C1	C3	C6	101.652
C1	C3	C7	101.652	C1	C3	H11	116.258
C2	C1	C3	94.688	C2	C1	H8	112.826
C2	C1	H9	112.826	C2	C4	C7	103.170
C2	C4	H12	110.636	C2	C4	H18	111.492
C2	C5	C6	103.170	C2	C5	H15	110.636
C2	C5	H17	111.492	C3	C1	H8	112.826
C3	C1	H9	112.826	C3	C6	C5	103.170
C3	C6	H13	110.636	C3	C6	H19	111.492
C3	C7	C4	103.170	C3	C7	H14	110.636
C3	C7	H16	111.492	C4	C2	C5	107.538
C4	C2	H10	114.129	C4	C7	H14	110.678
C4	C7	H16	112.297	C5	C2	H10	114.129
C5	C6	H13	110.678	C5	C6	H19	112.297
C6	C3	C7	107.538	C6	C3	H11	114.129
C6	C5	H15	110.678	C6	C5	H17	112.297
C7	C3	H11	114.129	C7	C4	H12	110.678
C7	C4	H18	112.297	H8	C1	H9	110.147
H12	C4	H18	108.525	H13	C6	H19	108.525
H14	C7	H16	108.525	H15	C5	H17	108.525

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.318
2	C	-0.257
3	C	-0.257
4	C	-0.337
5	C	-0.337
6	C	-0.337
7	C	-0.337
8	H	0.182
9	H	0.182
10	H	0.170
11	H	0.170
12	H	0.186
13	H	0.186
14	H	0.186
15	H	0.186
16	H	0.183
17	H	0.183
18	H	0.183
19	H	0.183

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	0.057	0.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.918	0.000	0.000
y	0.000	-45.102	0.000
z	0.000	0.000	-44.773

Traceless
	x	y	z
x	0.020	0.000	0.000
y	0.000	-0.257	0.000
z	0.000	0.000	0.237

Polar
3z²-r²	0.475
x²-y²	0.185
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	9.834	0.000	0.000
y	0.000	9.354	0.000
z	0.000	0.000	9.224

<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: B3LYP/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C7H12 (Norbornane)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)