CCCBDB calculation results Page

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

Energy calculated at wB97X-D/STO-3G

	hartrees
Energy at 0K	-269.434629
Energy at 298.15K	-269.446654
HF Energy	-269.434629
Nuclear repulsion energy	305.135625

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3550	0.32
2	A'	3525	3525	2.67
3	A'	3518	3518	1.78
4	A'	3469	3469	0.44
5	A'	3402	3402	2.04
6	A'	3396	3396	1.19
7	A'	1828	1828	0.07
8	A'	1702	1702	0.11
9	A'	1676	1676	0.08
10	A'	1481	1481	2.45
11	A'	1448	1448	0.37
12	A'	1344	1344	1.07
13	A'	1249	1249	2.30
14	A'	1196	1196	0.38
15	A'	1152	1152	1.09
16	A'	1076	1076	0.54
17	A'	1046	1046	0.05
18	A'	1009	1009	0.74
19	A'	979	979	1.51
20	A'	895	895	1.30
21	A'	837	837	2.47
22	A'	785	785	17.97
23	A'	492	492	1.09
24	A'	407	407	0.94
25	A"	3513	3513	11.92
26	A"	3512	3512	1.54
27	A"	3464	3464	2.76
28	A"	3395	3395	1.68
29	A"	1684	1684	0.02
30	A"	1505	1505	6.81
31	A"	1466	1466	0.38
32	A"	1413	1413	0.06
33	A"	1392	1392	0.29
34	A"	1373	1373	0.00
35	A"	1330	1330	0.00
36	A"	1230	1230	0.14
37	A"	1150	1150	0.47
38	A"	1061	1061	0.07
39	A"	1044	1044	0.38
40	A"	1021	1021	0.79
41	A"	927	927	0.99
42	A"	870	870	0.72
43	A"	713	713	0.17
44	A"	516	516	0.08
45	A"	267	267	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37153.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37153.4 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/STO-3G

A	B	C
0.12948	0.11193	0.09853

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.143	0.797	0.000
C2	0.224	0.247	1.136
C3	0.224	0.247	-1.136
C4	-1.138	0.798	0.668
C5	-1.138	0.798	-0.668
C6	0.224	-1.290	0.785
C7	0.224	-1.290	-0.785
H8	1.216	1.895	0.000
H9	2.150	0.352	0.000
H10	0.510	0.476	2.173
H11	0.510	0.476	-2.173
H12	-1.961	1.051	1.343
H13	-1.961	1.051	-1.343
H14	1.130	-1.773	1.181
H15	1.130	-1.773	-1.181
H16	-0.653	-1.804	1.204
H17	-0.653	-1.804	-1.204

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5612	1.5612	2.3768	2.3768	2.4120	2.4120	1.0997	1.1005	2.2864	2.2864	3.3915	3.3915	2.8283	2.8283	3.3829	3.3829
C2	1.5612		2.2716	1.5417	2.3264	1.5768	2.4601	2.2332	2.2382	1.1002	3.3293	2.3373	3.4003	2.2143	3.2042	2.2323	3.2329
C3	1.5612	2.2716		2.3264	1.5417	2.4601	1.5768	2.2332	2.2382	3.3293	1.1002	3.4003	2.3373	3.2042	2.2143	3.2329	2.2323
C4	2.3768	1.5417	2.3264		1.3362	2.4959	2.8856	2.6808	3.3842	2.2551	3.3005	1.0937	2.1873	3.4664	3.8950	2.7012	3.2424
C5	2.3768	2.3264	1.5417	1.3362		2.8856	2.4959	2.6808	3.3842	3.3005	2.2551	2.1873	1.0937	3.8950	3.4664	3.2424	2.7012
C6	2.4120	1.5768	2.4601	2.4959	2.8856		1.5697	3.4266	2.6498	2.2644	3.4570	3.2504	3.8445	1.1003	2.2175	1.0996	2.2333
C7	2.4120	2.4601	1.5768	2.8856	2.4959	1.5697		3.4266	2.6498	3.4570	2.2644	3.8445	3.2504	2.2175	1.1003	2.2333	1.0996
H8	1.0997	2.2332	2.2332	2.6808	2.6808	3.4266	3.4266		1.8031	2.6897	2.6897	3.5503	3.5503	3.8536	3.8536	4.3155	4.3155
H9	1.1005	2.2382	2.2382	3.3842	3.3842	2.6498	2.6498	1.8031		2.7252	2.7252	4.3804	4.3804	2.6361	2.6361	3.7357	3.7357
H10	2.2864	1.1002	3.3293	2.2551	3.3005	2.2644	3.4570	2.6897	2.7252		4.3467	2.6698	4.3357	2.5348	4.0852	2.7372	4.2374
H11	2.2864	3.3293	1.1002	3.3005	2.2551	3.4570	2.2644	2.6897	2.7252	4.3467		4.3357	2.6698	4.0852	2.5348	4.2374	2.7372
H12	3.3915	2.3373	3.4003	1.0937	2.1873	3.2504	3.8445	3.5503	4.3804	2.6698	4.3357		2.6851	4.1897	4.8881	3.1438	4.0432
H13	3.3915	3.4003	2.3373	2.1873	1.0937	3.8445	3.2504	3.5503	4.3804	4.3357	2.6698	2.6851		4.8881	4.1897	4.0432	3.1438
H14	2.8283	2.2143	3.2042	3.4664	3.8950	1.1003	2.2175	3.8536	2.6361	2.5348	4.0852	4.1897	4.8881		2.3613	1.7835	2.9774
H15	2.8283	3.2042	2.2143	3.8950	3.4664	2.2175	1.1003	3.8536	2.6361	4.0852	2.5348	4.8881	4.1897	2.3613		2.9774	1.7835
H16	3.3829	2.2323	3.2329	2.7012	3.2424	1.0996	2.2333	4.3155	3.7357	2.7372	4.2374	3.1438	4.0432	1.7835	2.9774		2.4073
H17	3.3829	3.2329	2.2323	3.2424	2.7012	2.2333	1.0996	4.3155	3.7357	4.2374	2.7372	4.0432	3.1438	2.9774	1.7835	2.4073

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	99.983	C1	C2	C6	100.463
C1	C2	H10	117.369	C1	C3	C5	99.983
C1	C3	C7	100.463	C1	C3	H11	117.369
C2	C1	C3	93.355	C2	C1	H8	112.979
C2	C1	H9	113.325	C2	C4	C5	107.660
C2	C4	H12	124.074	C2	C6	C7	102.861
C2	C6	H14	110.339	C2	C6	H16	111.798
C3	C1	H8	112.979	C3	C1	H9	113.325
C3	C5	C4	107.660	C3	C5	H13	124.074
C3	C7	C6	102.861	C3	C7	H15	110.339
C3	C7	H17	111.798	C4	C2	C6	106.317
C4	C2	H10	116.204	C4	C5	H13	128.070
C5	C3	C7	106.317	C5	C3	H11	116.204
C5	C4	H12	128.070	C6	C2	H10	114.353
C6	C7	H15	111.085	C6	C7	H17	112.387
C7	C3	H11	114.353	C7	C6	H14	111.085
C7	C6	H16	112.387	H8	C1	H9	110.073
H14	C6	H16	108.333	H15	C7	H17	108.333

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.129
2	C	-0.058
3	C	-0.058
4	C	-0.092
5	C	-0.092
6	C	-0.136
7	C	-0.136
8	H	0.072
9	H	0.066
10	H	0.069
11	H	0.069
12	H	0.074
13	H	0.074
14	H	0.068
15	H	0.068
16	H	0.070
17	H	0.070

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

	x	y	z	Total
	0.131	-0.205	0.000	0.243
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.668	-0.313	0.000
y	-0.313	-41.267	0.000
z	0.000	0.000	-39.760

Traceless
	x	y	z
x	0.845	-0.313	0.000
y	-0.313	-1.553	0.000
z	0.000	0.000	0.708

Polar
3z²-r²	1.416
x²-y²	1.598
xy	-0.313
xz	0.000
yz	0.000

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

	x	y	z
x	5.274	-0.511	0.000
y	-0.511	4.622	0.000
z	0.000	0.000	6.041

<r²> (average value of r²) Å²

<r²>	165.728
(<r²>)^1/2	12.874

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: wB97X-D/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)