CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-273.928375
Energy at 298.15K	-273.943376
Nuclear repulsion energy	328.196383

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3106	2990	108.80
2	A₁	3100	2985	1.15
3	A₁	3057	2943	16.49
4	A₁	3045	2932	50.54
5	A₁	1537	1479	0.49
6	A₁	1499	1443	8.59
7	A₁	1352	1302	2.38
8	A₁	1296	1247	1.03
9	A₁	1172	1129	1.30
10	A₁	1017	979	0.10
11	A₁	944	908	1.52
12	A₁	893	860	1.53
13	A₁	827	796	0.00
14	A₁	766	738	0.99
15	A₁	405	390	0.00
16	A₂	3078	2963	0.00
17	A₂	3044	2930	0.00
18	A₂	1491	1436	0.00
19	A₂	1337	1287	0.00
20	A₂	1307	1259	0.00
21	A₂	1245	1199	0.00
22	A₂	1146	1104	0.00
23	A₂	976	940	0.00
24	A₂	962	926	0.00
25	A₂	548	528	0.00
26	A₂	165	159	0.00
27	B₁	3100	2985	68.06
28	B₁	3094	2978	7.07
29	B₁	3056	2942	98.94
30	B₁	1513	1456	7.16
31	B₁	1352	1302	0.06
32	B₁	1248	1202	3.40
33	B₁	1135	1093	0.07
34	B₁	1049	1010	0.19
35	B₁	969	932	1.02
36	B₁	912	878	1.20
37	B₁	803	773	0.44
38	B₁	450	433	0.00
39	B₂	3095	2980	101.92
40	B₂	3081	2966	12.72
41	B₂	3044	2930	59.39
42	B₂	1505	1449	2.84
43	B₂	1350	1299	3.49
44	B₂	1295	1247	0.02
45	B₂	1278	1231	1.38
46	B₂	1192	1148	0.18
47	B₂	1095	1054	0.28
48	B₂	972	936	0.71
49	B₂	836	805	2.87
50	B₂	773	744	0.07
51	B₂	342	329	0.13

Unscaled Zero Point Vibrational Energy (zpe) 38926.8 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 37474.8 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 B3PW91/6-311G*

A	B	C
0.12392	0.10764	0.09294

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.382
C2	0.000	1.129	0.339
C3	0.000	-1.129	0.339
C4	1.249	0.779	-0.491
C5	-1.249	0.779	-0.491
C6	-1.249	-0.779	-0.491
C7	1.249	-0.779	-0.491
H8	-0.890	0.000	2.021
H9	0.890	0.000	2.021
H10	0.000	2.150	0.731
H11	0.000	-2.150	0.731
H12	2.154	1.174	-0.019
H13	-2.154	-1.174	-0.019
H14	2.154	-1.174	-0.019
H15	-2.154	1.174	-0.019
H16	1.203	-1.203	-1.499
H17	-1.203	1.203	-1.499
H18	1.203	1.203	-1.499
H19	-1.203	-1.203	-1.499

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5369	1.5369	2.3824	2.3824	2.3824	2.3824	1.0952	1.0952	2.2460	2.2460	2.8245	2.8245	2.8245	2.8245	3.3458	3.3458	3.3458	3.3458
C2	1.5369		2.2581	1.5402	1.5402	2.4267	2.4267	2.2121	2.2121	1.0930	3.3018	2.1837	3.1731	3.1731	2.1837	3.2039	2.1980	2.1980	3.2039
C3	1.5369	2.2581		2.4267	2.4267	1.5402	1.5402	2.2121	2.2121	3.3018	1.0930	3.1731	2.1837	2.1837	3.1731	2.1980	3.2039	3.2039	2.1980
C4	2.3824	1.5402	2.4267		2.4975	2.9432	1.5573	3.3896	2.6543	2.2208	3.4099	1.0946	3.9511	2.2031	3.4577	2.2237	2.6844	1.0942	3.3096
C5	2.3824	1.5402	2.4267	2.4975		1.5573	2.9432	2.6543	3.3896	2.2208	3.4099	3.4577	2.2031	3.9511	1.0946	3.3096	1.0942	2.6844	2.2237
C6	2.3824	2.4267	1.5402	2.9432	1.5573		2.4975	2.6543	3.3896	3.4099	2.2208	3.9511	1.0946	3.4577	2.2031	2.6844	2.2237	3.3096	1.0942
C7	2.3824	2.4267	1.5402	1.5573	2.9432	2.4975		3.3896	2.6543	3.4099	2.2208	2.2031	3.4577	1.0946	3.9511	1.0942	3.3096	2.2237	2.6844
H8	1.0952	2.2121	2.2121	3.3896	2.6543	2.6543	3.3896		1.7795	2.6600	2.6600	3.8469	2.6709	3.8469	2.6709	4.2678	3.7326	4.2678	3.7326
H9	1.0952	2.2121	2.2121	2.6543	3.3896	3.3896	2.6543	1.7795		2.6600	2.6600	2.6709	3.8469	2.6709	3.8469	3.7326	4.2678	3.7326	4.2678
H10	2.2460	1.0930	3.3018	2.2208	2.2208	3.4099	3.4099	2.6600	2.6600		4.2990	2.4804	4.0302	4.0302	2.4804	4.2022	2.7044	2.7044	4.2022
H11	2.2460	3.3018	1.0930	3.4099	3.4099	2.2208	2.2208	2.6600	2.6600	4.2990		4.0302	2.4804	2.4804	4.0302	2.7044	4.2022	4.2022	2.7044
H12	2.8245	2.1837	3.1731	1.0946	3.4577	3.9511	2.2031	3.8469	2.6709	2.4804	4.0302		4.9053	2.3471	4.3073	2.9569	3.6685	1.7593	4.3711
H13	2.8245	3.1731	2.1837	3.9511	2.2031	1.0946	3.4577	2.6709	3.8469	4.0302	2.4804	4.9053		4.3073	2.3471	3.6685	2.9569	4.3711	1.7593
H14	2.8245	3.1731	2.1837	2.2031	3.9511	3.4577	1.0946	3.8469	2.6709	4.0302	2.4804	2.3471	4.3073		4.9053	1.7593	4.3711	2.9569	3.6685
H15	2.8245	2.1837	3.1731	3.4577	1.0946	2.2031	3.9511	2.6709	3.8469	2.4804	4.0302	4.3073	2.3471	4.9053		4.3711	1.7593	3.6685	2.9569
H16	3.3458	3.2039	2.1980	2.2237	3.3096	2.6844	1.0942	4.2678	3.7326	4.2022	2.7044	2.9569	3.6685	1.7593	4.3711		3.4028	2.4063	2.4059
H17	3.3458	2.1980	3.2039	2.6844	1.0942	2.2237	3.3096	3.7326	4.2678	2.7044	4.2022	3.6685	2.9569	4.3711	1.7593	3.4028		2.4059	2.4063
H18	3.3458	2.1980	3.2039	1.0942	2.6844	3.3096	2.2237	4.2678	3.7326	2.7044	4.2022	1.7593	4.3711	2.9569	3.6685	2.4063	2.4059		3.4028
H19	3.3458	3.2039	2.1980	3.3096	2.2237	1.0942	2.6844	3.7326	4.2678	4.2022	2.7044	4.3711	1.7593	3.6685	2.9569	2.4059	2.4063	3.4028

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.469	C1	C2	C5	101.469
C1	C2	H10	116.286	C1	C3	C6	101.469
C1	C3	C7	101.469	C1	C3	H11	116.286
C2	C1	C3	94.547	C2	C1	H8	113.303
C2	C1	H9	113.303	C2	C4	C7	103.149
C2	C4	H12	110.815	C2	C4	H18	111.988
C2	C5	C6	103.149	C2	C5	H15	110.815
C2	C5	H17	111.988	C3	C1	H8	113.303
C3	C1	H9	113.303	C3	C6	C5	103.149
C3	C6	H13	110.815	C3	C6	H19	111.988
C3	C7	C4	103.149	C3	C7	H14	110.815
C3	C7	H16	111.988	C4	C2	C5	108.343
C4	C2	H10	113.927	C4	C7	H14	111.147
C4	C7	H16	112.828	C5	C2	H10	113.927
C5	C6	H13	111.147	C5	C6	H19	112.828
C6	C3	C7	108.343	C6	C3	H11	113.927
C6	C5	H15	111.147	C6	C5	H17	112.828
C7	C3	H11	113.927	C7	C4	H12	111.147
C7	C4	H18	112.828	H8	C1	H9	108.671
H12	C4	H18	106.986	H13	C6	H19	106.986
H14	C7	H16	106.986	H15	C5	H17	106.986

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.419
2	C	-0.248
3	C	-0.248
4	C	-0.424
5	C	-0.424
6	C	-0.424
7	C	-0.424
8	H	0.221
9	H	0.221
10	H	0.201
11	H	0.201
12	H	0.223
13	H	0.223
14	H	0.223
15	H	0.223
16	H	0.219
17	H	0.219
18	H	0.219
19	H	0.219

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	0.079	0.079
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.013	0.000	0.000
y	0.000	-45.337	0.000
z	0.000	0.000	-44.802

Traceless
	x	y	z
x	0.056	0.000	0.000
y	0.000	-0.429	0.000
z	0.000	0.000	0.373

Polar
3z²-r²	0.746
x²-y²	0.324
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	11.032	0.000	0.000
y	0.000	10.557	0.000
z	0.000	0.000	10.320

<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: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)