CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G

	hartrees
Energy at 0K	-272.581154
Energy at 298.15K	-272.593493
HF Energy	-272.581154
Nuclear repulsion energy	306.897600

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3280	22.04
2	A'	3170	3170	15.61
3	A'	3167	3167	56.45
4	A'	3162	3162	22.56
5	A'	3105	3105	51.42
6	A'	3095	3095	37.74
7	A'	1683	1683	1.13
8	A'	1567	1567	2.22
9	A'	1540	1540	5.73
10	A'	1371	1371	0.50
11	A'	1338	1338	1.31
12	A'	1228	1228	0.65
13	A'	1185	1185	6.52
14	A'	1144	1144	1.09
15	A'	1075	1075	2.27
16	A'	1001	1001	0.72
17	A'	972	972	1.21
18	A'	933	933	2.54
19	A'	908	908	8.00
20	A'	850	850	0.71
21	A'	799	799	3.64
22	A'	758	758	48.56
23	A'	492	492	1.18
24	A'	398	398	3.05
25	A"	3249	3249	8.84
26	A"	3162	3162	73.22
27	A"	3146	3146	2.16
28	A"	3090	3090	29.57
29	A"	1546	1546	2.14
30	A"	1396	1396	12.20
31	A"	1346	1346	0.37
32	A"	1333	1333	0.05
33	A"	1321	1321	3.38
34	A"	1274	1274	0.46
35	A"	1214	1214	0.11
36	A"	1166	1166	0.47
37	A"	1089	1089	0.87
38	A"	996	996	0.55
39	A"	992	992	1.18
40	A"	951	951	1.60
41	A"	860	860	3.20
42	A"	821	821	2.70
43	A"	691	691	0.34
44	A"	498	498	0.13
45	A"	266	266	0.04

Unscaled Zero Point Vibrational Energy (zpe) 34314.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34314.6 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 wB97X-D/6-31G

A	B	C
0.13067	0.11350	0.09973

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

Geometric Data calculated at wB97X-D/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.136	0.792	0.000
C2	0.222	0.249	1.130
C3	0.222	0.249	-1.130
C4	-1.129	0.792	0.671
C5	-1.129	0.792	-0.671
C6	0.222	-1.281	0.781
C7	0.222	-1.281	-0.781
H8	1.211	1.883	0.000
H9	2.137	0.346	0.000
H10	0.509	0.475	2.157
H11	0.509	0.475	-2.157
H12	-1.954	1.027	1.332
H13	-1.954	1.027	-1.332
H14	1.122	-1.761	1.179
H15	1.122	-1.761	-1.179
H16	-0.648	-1.791	1.203
H17	-0.648	-1.791	-1.203

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5518	1.5518	2.3626	2.3626	2.3969	2.3969	1.0930	1.0956	2.2688	2.2688	3.3731	3.3731	2.8127	2.8127	3.3622	3.3622
C2	1.5518		2.2599	1.5262	2.3157	1.5698	2.4480	2.2189	2.2259	1.0902	3.3073	2.3193	3.3762	2.2035	3.1913	2.2189	3.2190
C3	1.5518	2.2599		2.3157	1.5262	2.4480	1.5698	2.2189	2.2259	3.3073	1.0902	3.3762	2.3193	3.1913	2.2035	3.2190	2.2189
C4	2.3626	1.5262	2.3157		1.3422	2.4766	2.8687	2.6674	3.3639	2.2339	3.2834	1.0828	2.1789	3.4414	3.8741	2.6802	3.2270
C5	2.3626	2.3157	1.5262	1.3422		2.8687	2.4766	2.6674	3.3639	3.2834	2.2339	2.1789	1.0828	3.8741	3.4414	3.2270	2.6802
C6	2.3969	1.5698	2.4480	2.4766	2.8687		1.5614	3.4056	2.6320	2.2500	3.4349	3.2197	3.8112	1.0953	2.2094	1.0932	2.2254
C7	2.3969	2.4480	1.5698	2.8687	2.4766	1.5614		3.4056	2.6320	3.4349	2.2500	3.8112	3.2197	2.2094	1.0953	2.2254	1.0932
H8	1.0930	2.2189	2.2189	2.6674	2.6674	3.4056	3.4056		1.7940	2.6696	2.6696	3.5383	3.5383	3.8311	3.8311	4.2893	4.2893
H9	1.0956	2.2259	2.2259	3.3639	3.3639	2.6320	2.6320	1.7940		2.7058	2.7058	4.3558	4.3558	2.6198	2.6198	3.7113	3.7113
H10	2.2688	1.0902	3.3073	2.2339	3.2834	2.2500	3.4349	2.6696	2.7058		4.3142	2.6551	4.3059	2.5171	4.0631	2.7172	4.2149
H11	2.2688	3.3073	1.0902	3.2834	2.2339	3.4349	2.2500	2.6696	2.7058	4.3142		4.3059	2.6551	4.0631	2.5171	4.2149	2.7172
H12	3.3731	2.3193	3.3762	1.0828	2.1789	3.2197	3.8112	3.5383	4.3558	2.6551	4.3059		2.6636	4.1547	4.8520	3.1085	4.0091
H13	3.3731	3.3762	2.3193	2.1789	1.0828	3.8112	3.2197	3.5383	4.3558	4.3059	2.6551	2.6636		4.8520	4.1547	4.0091	3.1085
H14	2.8127	2.2035	3.1913	3.4414	3.8741	1.0953	2.2094	3.8311	2.6198	2.5171	4.0631	4.1547	4.8520		2.3579	1.7707	2.9681
H15	2.8127	3.1913	2.2035	3.8741	3.4414	2.2094	1.0953	3.8311	2.6198	4.0631	2.5171	4.8520	4.1547	2.3579		2.9681	1.7707
H16	3.3622	2.2189	3.2190	2.6802	3.2270	1.0932	2.2254	4.2893	3.7113	2.7172	4.2149	3.1085	4.0091	1.7707	2.9681		2.4065
H17	3.3622	3.2190	2.2189	3.2270	2.6802	2.2254	1.0932	4.2893	3.7113	4.2149	2.7172	4.0091	3.1085	2.9681	1.7707	2.4065

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.270	C1	C2	C6	100.321
C1	C2	H10	117.280	C1	C3	C5	100.270
C1	C3	C7	100.321	C1	C3	H11	117.280
C2	C1	C3	93.462	C2	C1	H8	112.908
C2	C1	H9	113.326	C2	C4	C5	107.496
C2	C4	H12	124.618	C2	C6	C7	102.856
C2	C6	H14	110.271	C2	C6	H16	111.615
C3	C1	H8	112.908	C3	C1	H9	113.326
C3	C5	C4	107.496	C3	C5	H13	124.618
C3	C7	C6	102.856	C3	C7	H15	110.271
C3	C7	H17	111.615	C4	C2	C6	106.242
C4	C2	H10	116.262	C4	C5	H13	127.603
C5	C3	C7	106.242	C5	C3	H11	116.262
C5	C4	H12	127.603	C6	C2	H10	114.320
C6	C7	H15	111.323	C6	C7	H17	112.739
C7	C3	H11	114.320	C7	C6	H14	111.323
C7	C6	H16	112.739	H8	C1	H9	110.109
H14	C6	H16	108.018	H15	C7	H17	108.018

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.254
2	C	-0.254
3	C	-0.254
4	C	-0.112
5	C	-0.112
6	C	-0.278
7	C	-0.278
8	H	0.161
9	H	0.144
10	H	0.146
11	H	0.146
12	H	0.161
13	H	0.161
14	H	0.154
15	H	0.154
16	H	0.156
17	H	0.156

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

	x	y	z	Total
	0.087	-0.275	0.000	0.288
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.882	-0.426	0.000
y	-0.426	-44.495	0.000
z	0.000	0.000	-41.618

Traceless
	x	y	z
x	1.175	-0.426	0.000
y	-0.426	-2.745	0.000
z	0.000	0.000	1.570

Polar
3z²-r²	3.141
x²-y²	2.613
xy	-0.426
xz	0.000
yz	0.000

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

	x	y	z
x	9.380	-0.641	0.000
y	-0.641	8.700	0.000
z	0.000	0.000	10.303

<r²> (average value of r²) Å²

<r²>	165.562
(<r²>)^1/2	12.867

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: wB97X-D/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: wB97X-D/6-31G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)