CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-272.609445
Energy at 298.15K	-272.621646
HF Energy	-272.609445
Nuclear repulsion energy	308.367852

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 M06-2X/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3083	14.61
2	A'	3154	2997	12.87
3	A'	3150	2994	40.57
4	A'	3147	2991	20.53
5	A'	3091	2938	44.19
6	A'	3079	2926	32.83
7	A'	1684	1601	1.02
8	A'	1527	1451	0.70
9	A'	1502	1427	2.49
10	A'	1339	1273	0.40
11	A'	1326	1261	0.86
12	A'	1203	1144	0.34
13	A'	1153	1096	4.33
14	A'	1115	1060	0.83
15	A'	1046	994	1.48
16	A'	988	939	0.21
17	A'	970	922	0.41
18	A'	930	884	0.84
19	A'	900	856	4.79
20	A'	821	780	0.62
21	A'	789	749	6.64
22	A'	745	708	33.98
23	A'	484	460	0.75
24	A'	383	364	1.76
25	A"	3219	3059	5.24
26	A"	3149	2993	59.88
27	A"	3133	2978	1.83
28	A"	3081	2928	25.50
29	A"	1499	1424	0.57
30	A"	1380	1311	7.39
31	A"	1315	1250	2.34
32	A"	1288	1224	0.02
33	A"	1282	1218	0.49
34	A"	1245	1183	0.39
35	A"	1208	1148	0.15
36	A"	1140	1083	0.34
37	A"	1056	1003	0.97
38	A"	975	926	1.61
39	A"	972	924	0.15
40	A"	945	898	2.48
41	A"	854	811	2.82
42	A"	812	772	1.27
43	A"	677	644	0.44
44	A"	486	462	0.16
45	A"	249	237	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33865.4 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 32185.7 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 M06-2X/6-31G**

A	B	C
0.13177	0.11484	0.10090

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.127	0.790	0.000
C2	0.223	0.251	1.124
C3	0.223	0.251	-1.124
C4	-1.125	0.783	0.668
C5	-1.125	0.783	-0.668
C6	0.223	-1.271	0.777
C7	0.223	-1.271	-0.777
H8	1.199	1.880	0.000
H9	2.128	0.344	0.000
H10	0.511	0.479	2.151
H11	0.511	0.479	-2.151
H12	-1.960	0.997	1.325
H13	-1.960	0.997	-1.325
H14	1.123	-1.750	1.172
H15	1.123	-1.750	-1.172
H16	-0.643	-1.783	1.202
H17	-0.643	-1.783	-1.202

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5406	1.5406	2.3487	2.3487	2.3813	2.3813	1.0925	1.0957	2.2594	2.2594	3.3659	3.3659	2.7977	2.7977	3.3470	3.3470
C2	1.5406		2.2488	1.5186	2.3046	1.5608	2.4355	2.2076	2.2145	1.0909	3.2964	2.3156	3.3646	2.1950	3.1762	2.2120	3.2094
C3	1.5406	2.2488		2.3046	1.5186	2.4355	1.5608	2.2076	2.2145	3.2964	1.0909	3.3646	2.3156	3.1762	2.1950	3.2094	2.2120
C4	2.3487	1.5186	2.3046		1.3364	2.4587	2.8500	2.6554	3.3494	2.2286	3.2736	1.0842	2.1717	3.4241	3.8544	2.6650	3.2117
C5	2.3487	2.3046	1.5186	1.3364		2.8500	2.4587	2.6554	3.3494	3.2736	2.2286	2.1717	1.0842	3.8544	3.4241	3.2117	2.6650
C6	2.3813	1.5608	2.4355	2.4587	2.8500		1.5545	3.3894	2.6162	2.2438	3.4239	3.1953	3.7853	1.0941	2.2001	1.0922	2.2205
C7	2.3813	2.4355	1.5608	2.8500	2.4587	1.5545		3.3894	2.6162	3.4239	2.2438	3.7853	3.1953	2.2001	1.0941	2.2205	1.0922
H8	1.0925	2.2076	2.2076	2.6554	2.6554	3.3894	3.3894		1.7947	2.6580	2.6580	3.5379	3.5379	3.8157	3.8157	4.2734	4.2734
H9	1.0957	2.2145	2.2145	3.3494	3.3494	2.6162	2.6162	1.7947		2.6948	2.6948	4.3469	4.3469	2.6021	2.6021	3.6951	3.6951
H10	2.2594	1.0909	3.2964	2.2286	3.2736	2.2438	3.4239	2.6580	2.6948		4.3028	2.6567	4.2963	2.5111	4.0485	2.7115	4.2069
H11	2.2594	3.2964	1.0909	3.2736	2.2286	3.4239	2.2438	2.6580	2.6948	4.3028		4.2963	2.6567	4.0485	2.5111	4.2069	2.7115
H12	3.3659	2.3156	3.3646	1.0842	2.1717	3.1953	3.7853	3.5379	4.3469	2.6567	4.2963		2.6496	4.1331	4.8262	3.0792	3.9815
H13	3.3659	3.3646	2.3156	2.1717	1.0842	3.7853	3.1953	3.5379	4.3469	4.2963	2.6567	2.6496		4.8262	4.1331	3.9815	3.0792
H14	2.7977	2.1950	3.1762	3.4241	3.8544	1.0941	2.2001	3.8157	2.6021	2.5111	4.0485	4.1331	4.8262		2.3438	1.7674	2.9596
H15	2.7977	3.1762	2.1950	3.8544	3.4241	2.2001	1.0941	3.8157	2.6021	4.0485	2.5111	4.8262	4.1331	2.3438		2.9596	1.7674
H16	3.3470	2.2120	3.2094	2.6650	3.2117	1.0922	2.2205	4.2734	3.6951	2.7115	4.2069	3.0792	3.9815	1.7674	2.9596		2.4044
H17	3.3470	3.2094	2.2120	3.2117	2.6650	2.2205	1.0922	4.2734	3.6951	4.2069	2.7115	3.9815	3.0792	2.9596	1.7674	2.4044

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.304	C1	C2	C6	100.315
C1	C2	H10	117.293	C1	C3	C5	100.304
C1	C3	C7	100.315	C1	C3	H11	117.293
C2	C1	C3	93.745	C2	C1	H8	112.843
C2	C1	H9	113.201	C2	C4	C5	107.482
C2	C4	H12	124.828	C2	C6	C7	102.851
C2	C6	H14	110.298	C2	C6	H16	111.763
C3	C1	H8	112.843	C3	C1	H9	113.201
C3	C5	C4	107.482	C3	C5	H13	124.828
C3	C7	C6	102.851	C3	C7	H15	110.298
C3	C7	H17	111.763	C4	C2	C6	105.954
C4	C2	H10	116.348	C4	C5	H13	127.276
C5	C3	C7	105.954	C5	C3	H11	116.348
C5	C4	H12	127.276	C6	C2	H10	114.435
C6	C7	H15	111.143	C6	C7	H17	112.896
C7	C3	H11	114.435	C7	C6	H14	111.143
C7	C6	H16	112.896	H8	C1	H9	110.210
H14	C6	H16	107.878	H15	C7	H17	107.878

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	-0.176
3	C	-0.176
4	C	-0.088
5	C	-0.088
6	C	-0.210
7	C	-0.210
8	H	0.121
9	H	0.104
10	H	0.108
11	H	0.108
12	H	0.114
13	H	0.114
14	H	0.116
15	H	0.116
16	H	0.118
17	H	0.118

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

	x	y	z	Total
	0.057	-0.233	0.000	0.240
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.106	-0.389	0.000
y	-0.389	-44.642	0.000
z	0.000	0.000	-41.894

Traceless
	x	y	z
x	1.162	-0.389	0.000
y	-0.389	-2.643	0.000
z	0.000	0.000	1.481

Polar
3z²-r²	2.961
x²-y²	2.536
xy	-0.389
xz	0.000
yz	0.000

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

	x	y	z
x	9.626	-0.644	0.000
y	-0.644	8.952	0.000
z	0.000	0.000	10.475

<r²> (average value of r²) Å²

<r²>	164.308
(<r²>)^1/2	12.818

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: M06-2X/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: M06-2X/6-31G**

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)