CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-311G**

	hartrees
Energy at 0K	-272.492813
Energy at 298.15K	-272.505031
HF Energy	-272.155459
Nuclear repulsion energy	307.872542

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 B2PLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3228	18.83
2	A'	3130	3130	37.43
3	A'	3128	3128	44.64
4	A'	3124	3124	13.49
5	A'	3076	3076	53.90
6	A'	3060	3060	39.68
7	A'	1624	1624	1.29
8	A'	1528	1528	0.86
9	A'	1505	1505	4.51
10	A'	1338	1338	0.45
11	A'	1317	1317	1.25
12	A'	1198	1198	0.34
13	A'	1155	1155	5.13
14	A'	1117	1117	1.15
15	A'	1046	1046	1.28
16	A'	983	983	0.51
17	A'	957	957	0.82
18	A'	920	920	0.85
19	A'	890	890	6.52
20	A'	827	827	0.39
21	A'	783	783	3.26
22	A'	730	730	43.87
23	A'	481	481	1.03
24	A'	383	383	2.70
25	A"	3203	3203	9.17
26	A"	3123	3123	73.69
27	A"	3111	3111	3.92
28	A"	3063	3063	28.01
29	A"	1504	1504	0.94
30	A"	1373	1373	9.72
31	A"	1310	1310	2.32
32	A"	1296	1296	0.09
33	A"	1289	1289	0.86
34	A"	1246	1246	0.49
35	A"	1197	1197	0.11
36	A"	1148	1148	0.36
37	A"	1058	1058	0.72
38	A"	972	972	0.00
39	A"	953	953	0.56
40	A"	927	927	4.12
41	A"	847	847	3.27
42	A"	807	807	1.70
43	A"	677	677	0.52
44	A"	486	486	0.14
45	A"	254	254	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33682.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 33682.7 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 B2PLYP/6-311G**

A	B	C
0.13132	0.11446	0.10047

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

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.129	0.792	0.000
C2	0.222	0.250	1.127
C3	0.222	0.250	-1.127
C4	-1.125	0.786	0.671
C5	-1.125	0.786	-0.671
C6	0.222	-1.275	0.779
C7	0.222	-1.275	-0.779
H8	1.197	1.881	0.000
H9	2.130	0.351	0.000
H10	0.510	0.479	2.153
H11	0.510	0.479	-2.153
H12	-1.960	1.001	1.326
H13	-1.960	1.001	-1.326
H14	1.122	-1.754	1.173
H15	1.122	-1.754	-1.173
H16	-0.643	-1.786	1.203
H17	-0.643	-1.786	-1.203

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5441	1.5441	2.3510	2.3510	2.3876	2.3876	1.0914	1.0944	2.2618	2.2618	3.3673	3.3673	2.8038	2.8038	3.3517	3.3517
C2	1.5441		2.2537	1.5195	2.3094	1.5644	2.4414	2.2090	2.2180	1.0897	3.3001	2.3162	3.3676	2.1980	3.1813	2.2144	3.2133
C3	1.5441	2.2537		2.3094	1.5195	2.4414	1.5644	2.2090	2.2180	3.3001	1.0897	3.3676	2.3162	3.1813	2.1980	3.2133	2.2144
C4	2.3510	1.5195	2.3094		1.3419	2.4643	2.8574	2.6537	3.3516	2.2272	3.2769	1.0828	2.1751	3.4283	3.8604	2.6702	3.2185
C5	2.3510	2.3094	1.5195	1.3419		2.8574	2.4643	2.6537	3.3516	3.2769	2.2272	2.1751	1.0828	3.8604	3.4283	3.2185	2.6702
C6	2.3876	1.5644	2.4414	2.4643	2.8574		1.5588	3.3940	2.6251	2.2463	3.4289	3.2001	3.7913	1.0931	2.2030	1.0910	2.2227
C7	2.3876	2.4414	1.5644	2.8574	2.4643	1.5588		3.3940	2.6251	3.4289	2.2463	3.7913	3.2001	2.2030	1.0931	2.2227	1.0910
H8	1.0914	2.2090	2.2090	2.6537	2.6537	3.3940	3.3940		1.7920	2.6596	2.6596	3.5355	3.5355	3.8211	3.8211	4.2762	4.2762
H9	1.0944	2.2180	2.2180	3.3516	3.3516	2.6251	2.6251	1.7920		2.6977	2.6977	4.3483	4.3483	2.6127	2.6127	3.7023	3.7023
H10	2.2618	1.0897	3.3001	2.2272	3.2769	2.2463	3.4289	2.6596	2.6977		4.3056	2.6558	4.2977	2.5147	4.0533	2.7136	4.2098
H11	2.2618	3.3001	1.0897	3.2769	2.2272	3.4289	2.2463	2.6596	2.6977	4.3056		4.2977	2.6558	4.0533	2.5147	4.2098	2.7136
H12	3.3673	2.3162	3.3676	1.0828	2.1751	3.2001	3.7913	3.5355	4.3483	2.6558	4.2977		2.6516	4.1370	4.8309	3.0851	3.9871
H13	3.3673	3.3676	2.3162	2.1751	1.0828	3.7913	3.2001	3.5355	4.3483	4.2977	2.6558	2.6516		4.8309	4.1370	3.9871	3.0851
H14	2.8038	2.1980	3.1813	3.4283	3.8604	1.0931	2.2030	3.8211	2.6127	2.5147	4.0533	4.1370	4.8309		2.3470	1.7660	2.9606
H15	2.8038	3.1813	2.1980	3.8604	3.4283	2.2030	1.0931	3.8211	2.6127	4.0533	2.5147	4.8309	4.1370	2.3470		2.9606	1.7660
H16	3.3517	2.2144	3.2133	2.6702	3.2185	1.0910	2.2227	4.2762	3.7023	2.7136	4.2098	3.0851	3.9871	1.7660	2.9606		2.4058
H17	3.3517	3.2133	2.2144	3.2185	2.6702	2.2227	1.0910	4.2762	3.7023	4.2098	2.7136	3.9871	3.0851	2.9606	1.7660	2.4058

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.239	C1	C2	C6	100.362
C1	C2	H10	117.312	C1	C3	C5	100.239
C1	C3	C7	100.362	C1	C3	H11	117.312
C2	C1	C3	93.736	C2	C1	H8	112.771
C2	C1	H9	113.318	C2	C4	C5	107.458
C2	C4	H12	124.910	C2	C6	C7	102.833
C2	C6	H14	110.343	C2	C6	H16	111.762
C3	C1	H8	112.771	C3	C1	H9	113.318
C3	C5	C4	107.458	C3	C5	H13	124.910
C3	C7	C6	102.833	C3	C7	H15	110.343
C3	C7	H17	111.762	C4	C2	C6	106.074
C4	C2	H10	116.237	C4	C5	H13	127.211
C5	C3	C7	106.074	C5	C3	H11	116.237
C5	C4	H12	127.211	C6	C2	H10	114.447
C6	C7	H15	111.135	C6	C7	H17	112.843
C7	C3	H11	114.447	C7	C6	H14	111.135
C7	C6	H16	112.843	H8	C1	H9	110.141
H14	C6	H16	107.914	H15	C7	H17	107.914

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.154
2	C	-0.205
3	C	-0.205
4	C	-0.073
5	C	-0.073
6	C	-0.180
7	C	-0.180
8	H	0.115
9	H	0.107
10	H	0.107
11	H	0.107
12	H	0.090
13	H	0.090
14	H	0.114
15	H	0.114
16	H	0.113
17	H	0.113

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

	x	y	z	Total
	0.107	-0.252	0.000	0.274
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.005	-0.364	0.000
y	-0.364	-45.742	0.000
z	0.000	0.000	-42.724

Traceless
	x	y	z
x	1.228	-0.364	0.000
y	-0.364	-2.877	0.000
z	0.000	0.000	1.649

Polar
3z²-r²	3.298
x²-y²	2.736
xy	-0.364
xz	0.000
yz	0.000

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

	x	y	z
x	10.157	-0.583	0.000
y	-0.583	9.859	0.000
z	0.000	0.000	11.009

<r²> (average value of r²) Å²

<r²>	165.353
(<r²>)^1/2	12.859

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B2PLYP/6-311G**

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: B2PLYP/6-311G**

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)