CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-272.731839
Energy at 298.15K	-272.744126
HF Energy	-272.731839
Nuclear repulsion energy	308.862517

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3098	14.14
2	A'	3146	3005	50.40
3	A'	3145	3004	17.77
4	A'	3139	2998	20.01
5	A'	3093	2954	53.49
6	A'	3077	2938	39.43
7	A'	1673	1598	3.17
8	A'	1531	1462	1.35
9	A'	1505	1437	5.90
10	A'	1348	1288	0.99
11	A'	1323	1264	1.68
12	A'	1214	1159	0.53
13	A'	1165	1113	6.00
14	A'	1120	1069	1.58
15	A'	1053	1006	1.41
16	A'	988	943	0.83
17	A'	965	921	0.90
18	A'	928	886	1.55
19	A'	902	862	6.27
20	A'	837	799	0.62
21	A'	790	754	4.38
22	A'	737	703	48.17
23	A'	487	465	1.37
24	A'	388	371	3.62
25	A"	3219	3074	7.52
26	A"	3140	2999	70.40
27	A"	3128	2987	3.67
28	A"	3081	2942	29.00
29	A"	1504	1436	1.35
30	A"	1375	1313	11.99
31	A"	1320	1261	3.18
32	A"	1302	1243	0.20
33	A"	1286	1229	1.99
34	A"	1253	1197	0.41
35	A"	1206	1152	0.14
36	A"	1145	1093	0.46
37	A"	1064	1016	0.84
38	A"	974	930	0.72
39	A"	971	927	0.75
40	A"	937	895	2.78
41	A"	854	816	4.00
42	A"	813	777	2.67
43	A"	682	651	0.54
44	A"	492	469	0.13
45	A"	266	254	0.03

Unscaled Zero Point Vibrational Energy (zpe) 33903.7 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 32378.0 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 wB97X-D/TZVP

A	B	C
0.13231	0.11505	0.10117

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.127	0.789	0.000
C2	0.222	0.249	1.121
C3	0.222	0.249	-1.121
C4	-1.122	0.784	0.665
C5	-1.122	0.784	-0.665
C6	0.222	-1.271	0.776
C7	0.222	-1.271	-0.776
H8	1.204	1.876	0.000
H9	2.125	0.344	0.000
H10	0.505	0.477	2.147
H11	0.505	0.477	-2.147
H12	-1.954	1.005	1.321
H13	-1.954	1.005	-1.321
H14	1.120	-1.749	1.172
H15	1.120	-1.749	-1.172
H16	-0.643	-1.782	1.200
H17	-0.643	-1.782	-1.200

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5392	1.5392	2.3458	2.3458	2.3797	2.3797	1.0903	1.0929	2.2565	2.2565	3.3594	3.3594	2.7945	2.7945	3.3436	3.3436
C2	1.5392		2.2429	1.5167	2.2990	1.5579	2.4311	2.2070	2.2116	1.0879	3.2883	2.3117	3.3574	2.1906	3.1708	2.2084	3.2028
C3	1.5392	2.2429		2.2990	1.5167	2.4311	1.5579	2.2070	2.2116	3.2883	1.0879	3.3574	2.3117	3.1708	2.1906	3.2028	2.2084
C4	2.3458	1.5167	2.2990		1.3309	2.4575	2.8472	2.6543	3.3443	2.2221	3.2637	1.0819	2.1652	3.4202	3.8492	2.6645	3.2082
C5	2.3458	2.2990	1.5167	1.3309		2.8472	2.4575	2.6543	3.3443	3.2637	2.2221	2.1652	1.0819	3.8492	3.4202	3.2082	2.6645
C6	2.3797	1.5579	2.4311	2.4575	2.8472		1.5530	3.3866	2.6140	2.2385	3.4173	3.1947	3.7829	1.0916	2.1978	1.0898	2.2166
C7	2.3797	2.4311	1.5579	2.8472	2.4575	1.5530		3.3866	2.6140	3.4173	2.2385	3.7829	3.1947	2.1978	1.0916	2.2166	1.0898
H8	1.0903	2.2070	2.2070	2.6543	2.6543	3.3866	3.3866		1.7885	2.6559	2.6559	3.5320	3.5320	3.8103	3.8103	4.2697	4.2697
H9	1.0929	2.2116	2.2116	3.3443	3.3443	2.6140	2.6140	1.7885		2.6926	2.6926	4.3386	4.3386	2.6001	2.6001	3.6905	3.6905
H10	2.2565	1.0879	3.2883	2.2221	3.2637	2.2385	3.4173	2.6559	2.6926		4.2933	2.6473	4.2842	2.5060	4.0422	2.7051	4.1973
H11	2.2565	3.2883	1.0879	3.2637	2.2221	3.4173	2.2385	2.6559	2.6926	4.2933		4.2842	2.6473	4.0422	2.5060	4.1973	2.7051
H12	3.3594	2.3117	3.3574	1.0819	2.1652	3.1947	3.7829	3.5320	4.3386	2.6473	4.2842		2.6428	4.1293	4.8212	3.0821	3.9799
H13	3.3594	3.3574	2.3117	2.1652	1.0819	3.7829	3.1947	3.5320	4.3386	4.2842	2.6473	2.6428		4.8212	4.1293	3.9799	3.0821
H14	2.7945	2.1906	3.1708	3.4202	3.8492	1.0916	2.1978	3.8103	2.6001	2.5060	4.0422	4.1293	4.8212		2.3430	1.7634	2.9547
H15	2.7945	3.1708	2.1906	3.8492	3.4202	2.1978	1.0916	3.8103	2.6001	4.0422	2.5060	4.8212	4.1293	2.3430		2.9547	1.7634
H16	3.3436	2.2084	3.2028	2.6645	3.2082	1.0898	2.2166	4.2697	3.6905	2.7051	4.1973	3.0821	3.9799	1.7634	2.9547		2.3990
H17	3.3436	3.2028	2.2084	3.2082	2.6645	2.2166	1.0898	4.2697	3.6905	4.1973	2.7051	3.9799	3.0821	2.9547	1.7634	2.3990

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.280	C1	C2	C6	100.410
C1	C2	H10	117.357	C1	C3	C5	100.280
C1	C3	C7	100.410	C1	C3	H11	117.357
C2	C1	C3	93.537	C2	C1	H8	113.022
C2	C1	H9	113.239	C2	C4	C5	107.496
C2	C4	H12	124.802	C2	C6	C7	102.793
C2	C6	H14	110.297	C2	C6	H16	111.820
C3	C1	H8	113.022	C3	C1	H9	113.239
C3	C5	C4	107.496	C3	C5	H13	124.802
C3	C7	C6	102.793	C3	C7	H15	110.297
C3	C7	H17	111.820	C4	C2	C6	106.118
C4	C2	H10	116.139	C4	C5	H13	127.322
C5	C3	C7	106.118	C5	C3	H11	116.139
C5	C4	H12	127.322	C6	C2	H10	114.396
C6	C7	H15	111.215	C6	C7	H17	112.840
C7	C3	H11	114.396	C7	C6	H14	111.215
C7	C6	H16	112.840	H8	C1	H9	110.008
H14	C6	H16	107.866	H15	C7	H17	107.866

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.471
2	C	0.052
3	C	0.052
4	C	-0.215
5	C	-0.215
6	C	-0.327
7	C	-0.327
8	H	0.143
9	H	0.142
10	H	0.177
11	H	0.177
12	H	0.128
13	H	0.128
14	H	0.143
15	H	0.143
16	H	0.135
17	H	0.135

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

	x	y	z	Total
	0.199	-0.314	0.000	0.371
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.426	-0.309	0.000
y	-0.309	-45.181	0.000
z	0.000	0.000	-42.008

Traceless
	x	y	z
x	1.169	-0.309	0.000
y	-0.309	-2.965	0.000
z	0.000	0.000	1.796

Polar
3z²-r²	3.592
x²-y²	2.756
xy	-0.309
xz	0.000
yz	0.000

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

	x	y	z
x	10.463	-0.536	0.000
y	-0.536	10.347	0.000
z	0.000	0.000	11.337

<r²> (average value of r²) Å²

<r²>	164.118
(<r²>)^1/2	12.811

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)