CCCBDB calculation results Page

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

Energy calculated at B3PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-273.969004
Energy at 298.15K	-273.984012
HF Energy	-273.969004
Nuclear repulsion energy	328.841696

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 B3PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	2994	88.58
2	A₁	3097	2989	0.28
3	A₁	3053	2947	15.81
4	A₁	3043	2937	45.03
5	A₁	1519	1466	0.58
6	A₁	1483	1432	7.08
7	A₁	1343	1296	1.83
8	A₁	1284	1239	0.87
9	A₁	1164	1123	1.07
10	A₁	1011	975	0.06
11	A₁	942	909	1.35
12	A₁	889	858	1.26
13	A₁	824	795	0.01
14	A₁	763	736	0.86
15	A₁	401	387	0.00
16	A₂	3076	2969	0.00
17	A₂	3042	2936	0.00
18	A₂	1477	1426	0.00
19	A₂	1327	1281	0.00
20	A₂	1302	1256	0.00
21	A₂	1236	1193	0.00
22	A₂	1138	1099	0.00
23	A₂	971	938	0.00
24	A₂	957	924	0.00
25	A₂	547	528	0.00
26	A₂	166	160	0.00
27	B₁	3098	2990	53.45
28	B₁	3092	2984	8.61
29	B₁	3053	2947	88.20
30	B₁	1496	1444	6.49
31	B₁	1345	1298	0.01
32	B₁	1236	1193	2.44
33	B₁	1124	1085	0.11
34	B₁	1040	1004	0.19
35	B₁	963	930	0.66
36	B₁	908	877	1.04
37	B₁	799	772	0.37
38	B₁	445	430	0.00
39	B₂	3091	2983	84.86
40	B₂	3078	2971	11.45
41	B₂	3042	2936	52.34
42	B₂	1490	1438	2.87
43	B₂	1342	1295	2.48
44	B₂	1288	1243	0.02
45	B₂	1271	1227	1.19
46	B₂	1186	1144	0.19
47	B₂	1090	1052	0.19
48	B₂	969	935	0.43
49	B₂	833	804	2.16
50	B₂	771	744	0.08
51	B₂	339	327	0.14

Unscaled Zero Point Vibrational Energy (zpe) 38773.7 cm^-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 37420.5 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 B3PW91/aug-cc-pVTZ

A	B	C
0.12442	0.10802	0.09331

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

Geometric Data calculated at B3PW91/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.380
C2	0.000	1.126	0.339
C3	0.000	-1.126	0.339
C4	1.246	0.777	-0.491
C5	-1.246	0.777	-0.491
C6	-1.246	-0.777	-0.491
C7	1.246	-0.777	-0.491
H8	-0.889	0.000	2.014
H9	0.889	0.000	2.014
H10	0.000	2.143	0.729
H11	0.000	-2.143	0.729
H12	2.148	1.169	-0.018
H13	-2.148	-1.169	-0.018
H14	2.148	-1.169	-0.018
H15	-2.148	1.169	-0.018
H16	1.196	-1.198	-1.496
H17	-1.196	1.198	-1.496
H18	1.196	1.198	-1.496
H19	-1.196	-1.198	-1.496

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5333	1.5333	2.3779	2.3779	2.3779	2.3779	1.0923	1.0923	2.2401	2.2401	2.8171	2.8171	2.8171	2.8171	3.3374	3.3374	3.3374	3.3374
C2	1.5333		2.2515	1.5365	1.5365	2.4209	2.4209	2.2059	2.2059	1.0898	3.2923	2.1782	3.1639	3.1639	2.1782	3.1934	2.1916	2.1916	3.1934
C3	1.5333	2.2515		2.4209	2.4209	1.5365	1.5365	2.2059	2.2059	3.2923	1.0898	3.1639	2.1782	2.1782	3.1639	2.1916	3.1934	3.1934	2.1916
C4	2.3779	1.5365	2.4209		2.4914	2.9365	1.5545	3.3818	2.6470	2.2147	3.4012	1.0918	3.9411	2.1972	3.4491	2.2172	2.6739	1.0915	3.2977
C5	2.3779	1.5365	2.4209	2.4914		1.5545	2.9365	2.6470	3.3818	2.2147	3.4012	3.4491	2.1972	3.9411	1.0918	3.2977	1.0915	2.6739	2.2172
C6	2.3779	2.4209	1.5365	2.9365	1.5545		2.4914	2.6470	3.3818	3.4012	2.2147	3.9411	1.0918	3.4491	2.1972	2.6739	2.2172	3.2977	1.0915
C7	2.3779	2.4209	1.5365	1.5545	2.9365	2.4914		3.3818	2.6470	3.4012	2.2147	2.1972	3.4491	1.0918	3.9411	1.0915	3.2977	2.2172	2.6739
H8	1.0923	2.2059	2.2059	3.3818	2.6470	2.6470	3.3818		1.7781	2.6528	2.6528	3.8371	2.6615	3.8371	2.6615	4.2554	3.7224	4.2554	3.7224
H9	1.0923	2.2059	2.2059	2.6470	3.3818	3.3818	2.6470	1.7781		2.6528	2.6528	2.6615	3.8371	2.6615	3.8371	3.7224	4.2554	3.7224	4.2554
H10	2.2401	1.0898	3.2923	2.2147	2.2147	3.4012	3.4012	2.6528	2.6528		4.2867	2.4741	4.0183	4.0183	2.4741	4.1889	2.6972	2.6972	4.1889
H11	2.2401	3.2923	1.0898	3.4012	3.4012	2.2147	2.2147	2.6528	2.6528	4.2867		4.0183	2.4741	2.4741	4.0183	2.6972	4.1889	4.1889	2.6972
H12	2.8171	2.1782	3.1639	1.0918	3.4491	3.9411	2.1972	3.8371	2.6615	2.4741	4.0183		4.8919	2.3388	4.2967	2.9493	3.6565	1.7590	4.3560
H13	2.8171	3.1639	2.1782	3.9411	2.1972	1.0918	3.4491	2.6615	3.8371	4.0183	2.4741	4.8919		4.2967	2.3388	3.6565	2.9493	4.3560	1.7590
H14	2.8171	3.1639	2.1782	2.1972	3.9411	3.4491	1.0918	3.8371	2.6615	4.0183	2.4741	2.3388	4.2967		4.8919	1.7590	4.3560	2.9493	3.6565
H15	2.8171	2.1782	3.1639	3.4491	1.0918	2.1972	3.9411	2.6615	3.8371	2.4741	4.0183	4.2967	2.3388	4.8919		4.3560	1.7590	3.6565	2.9493
H16	3.3374	3.1934	2.1916	2.2172	3.2977	2.6739	1.0915	4.2554	3.7224	4.1889	2.6972	2.9493	3.6565	1.7590	4.3560		3.3855	2.3962	2.3916
H17	3.3374	2.1916	3.1934	2.6739	1.0915	2.2172	3.2977	3.7224	4.2554	2.6972	4.1889	3.6565	2.9493	4.3560	1.7590	3.3855		2.3916	2.3962
H18	3.3374	2.1916	3.1934	1.0915	2.6739	3.2977	2.2172	4.2554	3.7224	2.6972	4.1889	1.7590	4.3560	2.9493	3.6565	2.3962	2.3916		3.3855
H19	3.3374	3.1934	2.1916	3.2977	2.2172	1.0915	2.6739	3.7224	4.2554	4.1889	2.6972	4.3560	1.7590	3.6565	2.9493	2.3916	2.3962	3.3855

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.534	C1	C2	C5	101.534
C1	C2	H10	116.268	C1	C3	C6	101.534
C1	C3	C7	101.534	C1	C3	H11	116.268
C2	C1	C3	94.475	C2	C1	H8	113.234
C2	C1	H9	113.234	C2	C4	C7	103.109
C2	C4	H12	110.798	C2	C4	H18	111.895
C2	C5	C6	103.109	C2	C5	H15	110.798
C2	C5	H17	111.895	C3	C1	H8	113.234
C3	C1	H9	113.234	C3	C6	C5	103.109
C3	C6	H13	110.798	C3	C6	H19	111.895
C3	C7	C4	103.109	C3	C7	H14	110.798
C3	C7	H16	111.895	C4	C2	C5	108.329
C4	C2	H10	113.888	C4	C7	H14	111.049
C4	C7	H16	112.681	C5	C2	H10	113.888
C5	C6	H13	111.049	C5	C6	H19	112.681
C6	C3	C7	108.329	C6	C3	H11	113.888
C6	C5	H15	111.049	C6	C5	H17	112.681
C7	C3	H11	113.888	C7	C4	H12	111.049
C7	C4	H18	112.681	H8	C1	H9	108.957
H12	C4	H18	107.355	H13	C6	H19	107.355
H14	C7	H16	107.355	H15	C5	H17	107.355

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.521
2	C	-0.077
3	C	-0.077
4	C	-0.453
5	C	-0.453
6	C	-0.453
7	C	-0.453
8	H	0.183
9	H	0.183
10	H	0.336
11	H	0.336
12	H	0.182
13	H	0.182
14	H	0.182
15	H	0.182
16	H	0.180
17	H	0.180
18	H	0.180
19	H	0.180

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	0.091	0.091
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.010	0.000	0.000
y	0.000	-45.295	0.000
z	0.000	0.000	-44.792

Traceless
	x	y	z
x	0.034	0.000	0.000
y	0.000	-0.394	0.000
z	0.000	0.000	0.360

Polar
3z²-r²	0.721
x²-y²	0.286
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	11.854	0.000	0.000
y	0.000	11.553	0.000
z	0.000	0.000	11.103

<r²> (average value of r²) Å²

<r²>	178.117
(<r²>)^1/2	13.346

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: B3PW91/aug-cc-pVTZ

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: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)