CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-273.900352
Energy at 298.15K	-273.915323
Nuclear repulsion energy	328.096606

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3115	2995	82.05
2	A₁	3107	2987	0.53
3	A₁	3062	2944	15.37
4	A₁	3052	2935	42.51
5	A₁	1519	1460	0.21
6	A₁	1482	1425	4.85
7	A₁	1347	1295	0.73
8	A₁	1287	1237	0.83
9	A₁	1164	1119	0.92
10	A₁	1016	977	0.04
11	A₁	945	908	0.90
12	A₁	892	857	0.97
13	A₁	824	792	0.00
14	A₁	763	734	0.82
15	A₁	400	384	0.01
16	A₂	3090	2971	0.00
17	A₂	3051	2933	0.00
18	A₂	1475	1418	0.00
19	A₂	1331	1279	0.00
20	A₂	1299	1248	0.00
21	A₂	1235	1188	0.00
22	A₂	1139	1095	0.00
23	A₂	977	939	0.00
24	A₂	953	916	0.00
25	A₂	545	524	0.00
26	A₂	165	159	0.00
27	B₁	3111	2991	54.34
28	B₁	3106	2986	3.53
29	B₁	3062	2944	81.96
30	B₁	1495	1437	3.82
31	B₁	1347	1295	0.33
32	B₁	1240	1192	1.70
33	B₁	1126	1082	0.14
34	B₁	1041	1001	0.05
35	B₁	966	929	0.58
36	B₁	915	880	0.72
37	B₁	797	767	0.34
38	B₁	444	426	0.00
39	B₂	3102	2982	79.53
40	B₂	3092	2973	15.22
41	B₂	3050	2933	49.94
42	B₂	1489	1431	0.94
43	B₂	1344	1292	0.49
44	B₂	1286	1237	0.01
45	B₂	1272	1223	0.78
46	B₂	1187	1141	0.29
47	B₂	1089	1047	0.01
48	B₂	971	933	0.24
49	B₂	837	804	1.39
50	B₂	770	741	0.01
51	B₂	337	324	0.14

Unscaled Zero Point Vibrational Energy (zpe) 38853.3 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 37353.6 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 B3PW91/6-31G(2df,p)

A	B	C
0.12388	0.10752	0.09290

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.383
C2	0.000	1.128	0.339
C3	0.000	-1.128	0.339
C4	1.249	0.779	-0.492
C5	-1.249	0.779	-0.492
C6	-1.249	-0.779	-0.492
C7	1.249	-0.779	-0.492
H8	-0.891	0.000	2.021
H9	0.891	0.000	2.021
H10	0.000	2.149	0.729
H11	0.000	-2.149	0.729
H12	2.155	1.173	-0.018
H13	-2.155	-1.173	-0.018
H14	2.155	-1.173	-0.018
H15	-2.155	1.173	-0.018
H16	1.203	-1.203	-1.500
H17	-1.203	1.203	-1.500
H18	1.203	1.203	-1.500
H19	-1.203	-1.203	-1.500

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5375	1.5375	2.3842	2.3842	2.3842	2.3842	1.0954	1.0954	2.2468	2.2468	2.8255	2.8255	2.8255	2.8255	3.3477	3.3477	3.3477	3.3477
C2	1.5375		2.2569	1.5407	1.5407	2.4269	2.4269	2.2124	2.2124	1.0926	3.3008	2.1847	3.1728	3.1728	2.1847	3.2039	2.1987	2.1987	3.2039
C3	1.5375	2.2569		2.4269	2.4269	1.5407	1.5407	2.2124	2.2124	3.3008	1.0926	3.1728	2.1847	2.1847	3.1728	2.1987	3.2039	3.2039	2.1987
C4	2.3842	1.5407	2.4269		2.4989	2.9448	1.5580	3.3913	2.6549	2.2199	3.4096	1.0949	3.9526	2.2030	3.4595	2.2243	2.6852	1.0946	3.3105
C5	2.3842	1.5407	2.4269	2.4989		1.5580	2.9448	2.6549	3.3913	2.2199	3.4096	3.4595	2.2030	3.9526	1.0949	3.3105	1.0946	2.6852	2.2243
C6	2.3842	2.4269	1.5407	2.9448	1.5580		2.4989	2.6549	3.3913	3.4096	2.2199	3.9526	1.0949	3.4595	2.2030	2.6852	2.2243	3.3105	1.0946
C7	2.3842	2.4269	1.5407	1.5580	2.9448	2.4989		3.3913	2.6549	3.4096	2.2199	2.2030	3.4595	1.0949	3.9526	1.0946	3.3105	2.2243	2.6852
H8	1.0954	2.2124	2.2124	3.3913	2.6549	2.6549	3.3913		1.7816	2.6614	2.6614	3.8483	2.6705	3.8483	2.6705	4.2691	3.7335	4.2691	3.7335
H9	1.0954	2.2124	2.2124	2.6549	3.3913	3.3913	2.6549	1.7816		2.6614	2.6614	2.6705	3.8483	2.6705	3.8483	3.7335	4.2691	3.7335	4.2691
H10	2.2468	1.0926	3.3008	2.2199	2.2199	3.4096	3.4096	2.6614	2.6614		4.2986	2.4809	4.0296	4.0296	2.4809	4.2014	2.7032	2.7032	4.2014
H11	2.2468	3.3008	1.0926	3.4096	3.4096	2.2199	2.2199	2.6614	2.6614	4.2986		4.0296	2.4809	2.4809	4.0296	2.7032	4.2014	4.2014	2.7032
H12	2.8255	2.1847	3.1728	1.0949	3.4595	3.9526	2.2030	3.8483	2.6705	2.4809	4.0296		4.9066	2.3456	4.3096	2.9574	3.6701	1.7611	4.3720
H13	2.8255	3.1728	2.1847	3.9526	2.2030	1.0949	3.4595	2.6705	3.8483	4.0296	2.4809	4.9066		4.3096	2.3456	3.6701	2.9574	4.3720	1.7611
H14	2.8255	3.1728	2.1847	2.2030	3.9526	3.4595	1.0949	3.8483	2.6705	4.0296	2.4809	2.3456	4.3096		4.9066	1.7611	4.3720	2.9574	3.6701
H15	2.8255	2.1847	3.1728	3.4595	1.0949	2.2030	3.9526	2.6705	3.8483	2.4809	4.0296	4.3096	2.3456	4.9066		4.3720	1.7611	3.6701	2.9574
H16	3.3477	3.2039	2.1987	2.2243	3.3105	2.6852	1.0946	4.2691	3.7335	4.2014	2.7032	2.9574	3.6701	1.7611	4.3720		3.4028	2.4065	2.4058
H17	3.3477	2.1987	3.2039	2.6852	1.0946	2.2243	3.3105	3.7335	4.2691	2.7032	4.2014	3.6701	2.9574	4.3720	1.7611	3.4028		2.4058	2.4065
H18	3.3477	2.1987	3.2039	1.0946	2.6852	3.3105	2.2243	4.2691	3.7335	2.7032	4.2014	1.7611	4.3720	2.9574	3.6701	2.4065	2.4058		3.4028
H19	3.3477	3.2039	2.1987	3.3105	2.2243	1.0946	2.6852	3.7335	4.2691	4.2014	2.7032	4.3720	1.7611	3.6701	2.9574	2.4058	2.4065	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	101.527	C1	C2	C5	101.527
C1	C2	H10	116.340	C1	C3	C6	101.527
C1	C3	C7	101.527	C1	C3	H11	116.340
C2	C1	C3	94.439	C2	C1	H8	113.281
C2	C1	H9	113.281	C2	C4	C7	103.110
C2	C4	H12	110.842	C2	C4	H18	111.976
C2	C5	C6	103.110	C2	C5	H15	110.842
C2	C5	H17	111.976	C3	C1	H8	113.281
C3	C1	H9	113.281	C3	C6	C5	103.110
C3	C6	H13	110.842	C3	C6	H19	111.976
C3	C7	C4	103.110	C3	C7	H14	110.842
C3	C7	H16	111.976	C4	C2	C5	108.383
C4	C2	H10	113.837	C4	C7	H14	111.080
C4	C7	H16	112.804	C5	C2	H10	113.837
C5	C6	H13	111.080	C5	C6	H19	112.804
C6	C3	C7	108.383	C6	C3	H11	113.837
C6	C5	H15	111.080	C6	C5	H17	112.804
C7	C3	H11	113.837	C7	C4	H12	111.080
C7	C4	H18	112.804	H8	C1	H9	108.826
H12	C4	H18	107.093	H13	C6	H19	107.093
H14	C7	H16	107.093	H15	C5	H17	107.093

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.259
2	C	-0.040
3	C	-0.040
4	C	-0.252
5	C	-0.252
6	C	-0.252
7	C	-0.252
8	H	0.115
9	H	0.115
10	H	0.085
11	H	0.085
12	H	0.119
13	H	0.119
14	H	0.119
15	H	0.119
16	H	0.118
17	H	0.118
18	H	0.118
19	H	0.118

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	0.060	0.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.177	0.000	0.000
y	0.000	-44.549	0.000
z	0.000	0.000	-44.051

Traceless
	x	y	z
x	0.123	0.000	0.000
y	0.000	-0.434	0.000
z	0.000	0.000	0.311

Polar
3z²-r²	0.623
x²-y²	0.372
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	10.629	0.000	0.000
y	0.000	10.169	0.000
z	0.000	0.000	9.941

<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: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)