CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-272.691870
Energy at 298.15K	-272.704054
HF Energy	-272.691870
Nuclear repulsion energy	306.098169

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 TPSSh/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3124	29.83
2	A'	3140	3021	14.58
3	A'	3132	3013	53.86
4	A'	3126	3007	45.00
5	A'	3068	2952	61.73
6	A'	3059	2943	42.80
7	A'	1641	1578	1.63
8	A'	1556	1497	0.52
9	A'	1530	1472	2.77
10	A'	1351	1300	0.23
11	A'	1321	1271	0.80
12	A'	1204	1158	0.27
13	A'	1169	1124	5.95
14	A'	1139	1096	1.06
15	A'	1055	1015	2.19
16	A'	987	950	0.39
17	A'	950	914	1.47
18	A'	915	881	1.43
19	A'	888	854	9.03
20	A'	832	800	0.64
21	A'	780	751	3.65
22	A'	746	718	45.57
23	A'	468	450	1.05
24	A'	380	366	2.12
25	A"	3216	3094	14.44
26	A"	3133	3015	84.71
27	A"	3108	2990	2.81
28	A"	3053	2938	32.24
29	A"	1538	1480	0.77
30	A"	1386	1333	9.01
31	A"	1328	1277	0.35
32	A"	1323	1273	0.09
33	A"	1308	1259	1.90
34	A"	1259	1212	0.70
35	A"	1194	1148	0.13
36	A"	1160	1116	0.36
37	A"	1074	1033	0.87
38	A"	983	946	0.00
39	A"	969	932	1.65
40	A"	932	897	2.45
41	A"	843	811	2.90
42	A"	805	775	1.68
43	A"	678	652	0.44
44	A"	487	468	0.13
45	A"	245	236	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33852.1 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 32569.1 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 TPSSh/6-31G

A	B	C
0.12986	0.11300	0.09920

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.138	0.796	0.000
C2	0.222	0.251	1.135
C3	0.222	0.251	-1.135
C4	-1.131	0.793	0.675
C5	-1.131	0.793	-0.675
C6	0.222	-1.285	0.783
C7	0.222	-1.285	-0.783
H8	1.206	1.888	0.000
H9	2.141	0.352	0.000
H10	0.511	0.477	2.162
H11	0.511	0.477	-2.162
H12	-1.959	1.020	1.336
H13	-1.959	1.020	-1.336
H14	1.124	-1.766	1.179
H15	1.124	-1.766	-1.179
H16	-0.648	-1.796	1.205
H17	-0.648	-1.796	-1.205

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5563	1.5563	2.3668	2.3668	2.4045	2.4045	1.0940	1.0966	2.2740	2.2740	3.3802	3.3802	2.8202	2.8202	3.3704	3.3704
C2	1.5563		2.2693	1.5282	2.3233	1.5764	2.4572	2.2211	2.2312	1.0911	3.3173	2.3217	3.3840	2.2103	3.1996	2.2257	3.2288
C3	1.5563	2.2693		2.3233	1.5282	2.4572	1.5764	2.2211	2.2312	3.3173	1.0911	3.3840	2.3217	3.1996	2.2103	3.2288	2.2257
C4	2.3668	1.5282	2.3233		1.3495	2.4822	2.8764	2.6674	3.3693	2.2377	3.2929	1.0839	2.1862	3.4479	3.8821	2.6865	3.2359
C5	2.3668	2.3233	1.5282	1.3495		2.8764	2.4822	2.6674	3.3693	3.2929	2.2377	2.1862	1.0839	3.8821	3.4479	3.2359	2.6865
C6	2.4045	1.5764	2.4572	2.4822	2.8764		1.5656	3.4130	2.6410	2.2566	3.4443	3.2216	3.8158	1.0964	2.2124	1.0939	2.2296
C7	2.4045	2.4572	1.5764	2.8764	2.4822	1.5656		3.4130	2.6410	3.4443	2.2566	3.8158	3.2216	2.2124	1.0964	2.2296	1.0939
H8	1.0940	2.2211	2.2211	2.6674	2.6674	3.4130	3.4130		1.7973	2.6739	2.6739	3.5437	3.5437	3.8401	3.8401	4.2965	4.2965
H9	1.0966	2.2312	2.2312	3.3693	3.3693	2.6410	2.6410	1.7973		2.7109	2.7109	4.3635	4.3635	2.6288	2.6288	3.7209	3.7209
H10	2.2740	1.0911	3.3173	2.2377	3.2929	2.2566	3.4443	2.6739	2.7109		4.3249	2.6606	4.3164	2.5248	4.0712	2.7248	4.2251
H11	2.2740	3.3173	1.0911	3.2929	2.2377	3.4443	2.2566	2.6739	2.7109	4.3249		4.3164	2.6606	4.0712	2.5248	4.2251	2.7248
H12	3.3802	2.3217	3.3840	1.0839	2.1862	3.2216	3.8158	3.5437	4.3635	2.6606	4.3164		2.6712	4.1587	4.8574	3.1090	4.0132
H13	3.3802	3.3840	2.3217	2.1862	1.0839	3.8158	3.2216	3.5437	4.3635	4.3164	2.6606	2.6712		4.8574	4.1587	4.0132	3.1090
H14	2.8202	2.2103	3.1996	3.4479	3.8821	1.0964	2.2124	3.8401	2.6288	2.5248	4.0712	4.1587	4.8574		2.3584	1.7728	2.9713
H15	2.8202	3.1996	2.2103	3.8821	3.4479	2.2124	1.0964	3.8401	2.6288	4.0712	2.5248	4.8574	4.1587	2.3584		2.9713	1.7728
H16	3.3704	2.2257	3.2288	2.6865	3.2359	1.0939	2.2296	4.2965	3.7209	2.7248	4.2251	3.1090	4.0132	1.7728	2.9713		2.4109
H17	3.3704	3.2288	2.2257	3.2359	2.6865	2.2296	1.0939	4.2965	3.7209	4.2251	2.7248	4.0132	3.1090	2.9713	1.7728	2.4109

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.223	C1	C2	C6	100.270
C1	C2	H10	117.316	C1	C3	C5	100.223
C1	C3	C7	100.270	C1	C3	H11	117.316
C2	C1	C3	93.615	C2	C1	H8	112.703
C2	C1	H9	113.365	C2	C4	C5	107.514
C2	C4	H12	124.579	C2	C6	C7	102.896
C2	C6	H14	110.287	C2	C6	H16	111.645
C3	C1	H8	112.703	C3	C1	H9	113.365
C3	C5	C4	107.514	C3	C5	H13	124.579
C3	C7	C6	102.896	C3	C7	H15	110.287
C3	C7	H17	111.645	C4	C2	C6	106.159
C4	C2	H10	116.372	C4	C5	H13	127.569
C5	C3	C7	106.159	C5	C3	H11	116.372
C5	C4	H12	127.569	C6	C2	H10	114.321
C6	C7	H15	111.195	C6	C7	H17	112.728
C7	C3	H11	114.321	C7	C6	H14	111.195
C7	C6	H16	112.728	H8	C1	H9	110.265
H14	C6	H16	108.069	H15	C7	H17	108.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.252
2	C	-0.246
3	C	-0.246
4	C	-0.099
5	C	-0.099
6	C	-0.270
7	C	-0.270
8	H	0.158
9	H	0.142
10	H	0.140
11	H	0.140
12	H	0.149
13	H	0.149
14	H	0.150
15	H	0.150
16	H	0.152
17	H	0.152

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.105	-0.296	0.000	0.314
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.587	-0.699	0.000
y	-0.699	8.920	0.000
z	0.000	0.000	10.438

<r²> (average value of r²) Å²

<r²>	166.352
(<r²>)^1/2	12.898

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: TPSSh/6-31G

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 C7H10 (Norbornene)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)