CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-272.747909
Energy at 298.15K	-272.760073
HF Energy	-272.747909
Nuclear repulsion energy	307.522292

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3105	19.94
2	A'	3111	3002	26.42
3	A'	3109	3001	49.17
4	A'	3105	2996	16.67
5	A'	3059	2952	51.74
6	A'	3043	2937	37.78
7	A'	1644	1587	1.22
8	A'	1513	1460	0.24
9	A'	1489	1437	1.83
10	A'	1331	1284	1.01
11	A'	1309	1263	0.24
12	A'	1190	1148	0.21
13	A'	1149	1109	3.53
14	A'	1117	1078	0.94
15	A'	1038	1001	1.23
16	A'	975	941	0.38
17	A'	946	913	0.70
18	A'	911	879	0.42
19	A'	884	853	5.30
20	A'	820	791	0.27
21	A'	777	749	3.57
22	A'	737	711	29.10
23	A'	476	460	0.73
24	A'	381	367	1.41
25	A"	3192	3080	8.98
26	A"	3104	2996	75.76
27	A"	3092	2984	3.96
28	A"	3046	2940	25.62
29	A"	1490	1438	0.23
30	A"	1367	1319	6.81
31	A"	1303	1257	0.59
32	A"	1291	1245	0.03
33	A"	1282	1237	0.50
34	A"	1238	1195	0.29
35	A"	1187	1145	0.28
36	A"	1139	1099	0.24
37	A"	1052	1016	1.02
38	A"	964	930	0.01
39	A"	955	921	1.52
40	A"	922	890	3.22
41	A"	839	810	2.04
42	A"	799	771	1.43
43	A"	675	652	0.72
44	A"	486	469	0.17
45	A"	254	245	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33501.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 32329.3 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 B3LYP/6-31G(2df,p)

A	B	C
0.13118	0.11401	0.10019

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.132	0.792	0.000
C2	0.222	0.250	1.127
C3	0.222	0.250	-1.127
C4	-1.125	0.790	0.668
C5	-1.125	0.790	-0.668
C6	0.222	-1.278	0.780
C7	0.222	-1.278	-0.780
H8	1.204	1.883	0.000
H9	2.135	0.353	0.000
H10	0.508	0.477	2.155
H11	0.508	0.477	-2.155
H12	-1.956	1.011	1.328
H13	-1.956	1.011	-1.328
H14	1.121	-1.760	1.176
H15	1.121	-1.760	-1.176
H16	-0.644	-1.792	1.205
H17	-0.644	-1.792	-1.205

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5469	1.5469	2.3538	2.3538	2.3925	2.3925	1.0928	1.0957	2.2654	2.2654	3.3677	3.3677	2.8109	2.8109	3.3592	3.3592
C2	1.5469		2.2544	1.5217	2.3086	1.5672	2.4440	2.2141	2.2235	1.0906	3.3023	2.3152	3.3685	2.2029	3.1870	2.2194	3.2186
C3	1.5469	2.2544		2.3086	1.5217	2.4440	1.5672	2.2141	2.2235	3.3023	1.0906	3.3685	2.3152	3.1870	2.2029	3.2186	2.2194
C4	2.3538	1.5217	2.3086		1.3369	2.4702	2.8614	2.6588	3.3570	2.2306	3.2767	1.0832	2.1733	3.4358	3.8665	2.6806	3.2261
C5	2.3538	2.3086	1.5217	1.3369		2.8614	2.4702	2.6588	3.3570	3.2767	2.2306	2.1733	1.0832	3.8665	3.4358	3.2261	2.6806
C6	2.3925	1.5672	2.4440	2.4702	2.8614		1.5600	3.4009	2.6330	2.2475	3.4314	3.2067	3.7981	1.0945	2.2065	1.0925	2.2257
C7	2.3925	2.4440	1.5672	2.8614	2.4702	1.5600		3.4009	2.6330	3.4314	2.2475	3.7981	3.2067	2.2065	1.0945	2.2257	1.0925
H8	1.0928	2.2141	2.2141	2.6588	2.6588	3.4009	3.4009		1.7907	2.6657	2.6657	3.5366	3.5366	3.8294	3.8294	4.2864	4.2864
H9	1.0957	2.2235	2.2235	3.3570	3.3570	2.6330	2.6330	1.7907		2.7031	2.7031	4.3512	4.3512	2.6232	2.6232	3.7119	3.7119
H10	2.2654	1.0906	3.3023	2.2306	3.2767	2.2475	3.4314	2.6657	2.7031		4.3097	2.6534	4.2994	2.5172	4.0591	2.7158	4.2146
H11	2.2654	3.3023	1.0906	3.2767	2.2306	3.4314	2.2475	2.6657	2.7031	4.3097		4.2994	2.6534	4.0591	2.5172	4.2146	2.7158
H12	3.3677	2.3152	3.3685	1.0832	2.1733	3.2067	3.7981	3.5366	4.3512	2.6534	4.2994		2.6554	4.1436	4.8392	3.0979	3.9997
H13	3.3677	3.3685	2.3152	2.1733	1.0832	3.7981	3.2067	3.5366	4.3512	4.2994	2.6534	2.6554		4.8392	4.1436	3.9997	3.0979
H14	2.8109	2.2029	3.1870	3.4358	3.8665	1.0945	2.2065	3.8294	2.6232	2.5172	4.0591	4.1436	4.8392		2.3529	1.7648	2.9640
H15	2.8109	3.1870	2.2029	3.8665	3.4358	2.2065	1.0945	3.8294	2.6232	4.0591	2.5172	4.8392	4.1436	2.3529		2.9640	1.7648
H16	3.3592	2.2194	3.2186	2.6806	3.2261	1.0925	2.2257	4.2864	3.7119	2.7158	4.2146	3.0979	3.9997	1.7648	2.9640		2.4103
H17	3.3592	3.2186	2.2194	3.2261	2.6806	2.2257	1.0925	4.2864	3.7119	4.2146	2.7158	3.9997	3.0979	2.9640	1.7648	2.4103

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.177	C1	C2	C6	100.398
C1	C2	H10	117.341	C1	C3	C5	100.177
C1	C3	C7	100.398	C1	C3	H11	117.341
C2	C1	C3	93.555	C2	C1	H8	112.894
C2	C1	H9	113.477	C2	C4	C5	107.546
C2	C4	H12	124.587	C2	C6	C7	102.799
C2	C6	H14	110.448	C2	C6	H16	111.878
C3	C1	H8	112.894	C3	C1	H9	113.477
C3	C5	C4	107.546	C3	C5	H13	124.587
C3	C7	C6	102.799	C3	C7	H15	110.448
C3	C7	H17	111.878	C4	C2	C6	106.196
C4	C2	H10	116.296	C4	C5	H13	127.488
C5	C3	C7	106.196	C5	C3	H11	116.296
C5	C4	H12	127.488	C6	C2	H10	114.280
C6	C7	H15	111.234	C6	C7	H17	112.901
C7	C3	H11	114.280	C7	C6	H14	111.234
C7	C6	H16	112.901	H8	C1	H9	109.814
H14	C6	H16	107.596	H15	C7	H17	107.596

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.204
2	C	-0.047
3	C	-0.047
4	C	-0.073
5	C	-0.073
6	C	-0.198
7	C	-0.198
8	H	0.093
9	H	0.084
10	H	0.055
11	H	0.055
12	H	0.088
13	H	0.088
14	H	0.093
15	H	0.093
16	H	0.095
17	H	0.095

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

	x	y	z	Total
	0.074	-0.213	0.000	0.225
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.156	-0.338	0.000
y	-0.338	-44.368	0.000
z	0.000	0.000	-41.967

Traceless
	x	y	z
x	1.011	-0.338	0.000
y	-0.338	-2.306	0.000
z	0.000	0.000	1.295

Polar
3z²-r²	2.590
x²-y²	2.212
xy	-0.338
xz	0.000
yz	0.000

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

	x	y	z
x	9.838	-0.660	0.000
y	-0.660	9.312	0.000
z	0.000	0.000	10.633

<r²> (average value of r²) Å²

<r²>	165.116
(<r²>)^1/2	12.850

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3LYP/6-31G(2df,p)

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: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)