CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-270.957498
Energy at 298.15K	-270.970136
HF Energy	-270.957498
Nuclear repulsion energy	309.630191

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3357	3042	19.13
2	A'	3243	2939	17.45
3	A'	3235	2932	78.10
4	A'	3230	2927	43.99
5	A'	3191	2892	78.81
6	A'	3175	2878	46.72
7	A'	1781	1615	3.72
8	A'	1642	1488	0.45
9	A'	1620	1469	2.86
10	A'	1455	1319	0.57
11	A'	1434	1300	0.72
12	A'	1318	1194	0.87
13	A'	1243	1126	4.16
14	A'	1205	1092	1.33
15	A'	1125	1020	1.63
16	A'	1038	941	1.77
17	A'	1018	923	1.02
18	A'	975	884	1.78
19	A'	943	854	7.63
20	A'	881	798	0.24
21	A'	834	756	12.05
22	A'	808	732	40.73
23	A'	514	466	1.33
24	A'	412	373	2.84
25	A"	3330	3018	12.17
26	A"	3236	2933	109.74
27	A"	3212	2911	5.34
28	A"	3173	2876	34.11
29	A"	1614	1463	0.52
30	A"	1490	1350	11.59
31	A"	1434	1299	2.21
32	A"	1408	1277	0.12
33	A"	1403	1272	0.85
34	A"	1350	1224	0.36
35	A"	1312	1189	0.15
36	A"	1234	1118	0.83
37	A"	1146	1038	1.91
38	A"	1078	977	2.02
39	A"	1031	935	0.18
40	A"	992	899	1.68
41	A"	897	813	2.22
42	A"	860	779	2.61
43	A"	723	656	0.61
44	A"	520	471	0.11
45	A"	279	253	0.08

Unscaled Zero Point Vibrational Energy (zpe) 35696.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 32355.1 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 HF/Def2TZVPP

A	B	C
0.13326	0.11525	0.10135

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.126	0.782	0.000
C2	0.221	0.245	1.119
C3	0.221	0.245	-1.119
C4	-1.121	0.788	0.659
C5	-1.121	0.788	-0.659
C6	0.221	-1.270	0.777
C7	0.221	-1.270	-0.777
H8	1.209	1.860	0.000
H9	2.117	0.340	0.000
H10	0.501	0.475	2.136
H11	0.501	0.475	-2.136
H12	-1.942	1.025	1.307
H13	-1.942	1.025	-1.307
H14	1.111	-1.747	1.167
H15	1.111	-1.747	-1.167
H16	-0.635	-1.781	1.196
H17	-0.635	-1.781	-1.196

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5363	1.5363	2.3420	2.3420	2.3740	2.3740	1.0813	1.0845	2.2468	2.2468	3.3441	3.3441	2.7859	2.7859	3.3324	3.3324
C2	1.5363		2.2373	1.5185	2.2924	1.5533	2.4268	2.1994	2.2037	1.0798	3.2747	2.3068	3.3420	2.1831	3.1606	2.2013	3.1930
C3	1.5363	2.2373		2.2924	1.5185	2.4268	1.5533	2.1994	2.2037	3.2747	1.0798	3.3420	2.3068	3.1606	2.1831	3.1930	2.2013
C4	2.3420	1.5185	2.2924		1.3182	2.4597	2.8458	2.6482	3.3344	2.2155	3.2464	1.0724	2.1437	3.4162	3.8403	2.6696	3.2061
C5	2.3420	2.2924	1.5185	1.3182		2.8458	2.4597	2.6482	3.3344	3.2464	2.2155	2.1437	1.0724	3.8403	3.4162	3.2061	2.6696
C6	2.3740	1.5533	2.4268	2.4597	2.8458		1.5540	3.3734	2.6063	2.2293	3.4071	3.1977	3.7798	1.0833	2.1913	1.0813	2.2102
C7	2.3740	2.4268	1.5533	2.8458	2.4597	1.5540		3.3734	2.6063	3.4071	2.2293	3.7798	3.1977	2.1913	1.0833	2.2102	1.0813
H8	1.0813	2.1994	2.1994	2.6482	2.6482	3.3734	3.3734		1.7704	2.6426	2.6426	3.5123	3.5123	3.7931	3.7931	4.2536	4.2536
H9	1.0845	2.2037	2.2037	3.3344	3.3344	2.6063	2.6063	1.7704		2.6819	2.6819	4.3188	4.3188	2.5947	2.5947	3.6750	3.6750
H10	2.2468	1.0798	3.2747	2.2155	3.2464	2.2293	3.4071	2.6426	2.6819		4.2718	2.6376	4.2570	2.4999	4.0278	2.6954	4.1809
H11	2.2468	3.2747	1.0798	3.2464	2.2155	3.4071	2.2293	2.6426	2.6819	4.2718		4.2570	2.6376	4.0278	2.4999	4.1809	2.6954
H12	3.3441	2.3068	3.3420	1.0724	2.1437	3.1977	3.7798	3.5123	4.3188	2.6376	4.2570		2.6137	4.1266	4.8095	3.0978	3.9807
H13	3.3441	3.3420	2.3068	2.1437	1.0724	3.7798	3.1977	3.5123	4.3188	4.2570	2.6376	2.6137		4.8095	4.1266	3.9807	3.0978
H14	2.7859	2.1831	3.1606	3.4162	3.8403	1.0833	2.1913	3.7931	2.5947	2.4999	4.0278	4.1266	4.8095		2.3348	1.7471	2.9386
H15	2.7859	3.1606	2.1831	3.8403	3.4162	2.1913	1.0833	3.7931	2.5947	4.0278	2.4999	4.8095	4.1266	2.3348		2.9386	1.7471
H16	3.3324	2.2013	3.1930	2.6696	3.2061	1.0813	2.2102	4.2536	3.6750	2.6954	4.1809	3.0978	3.9807	1.7471	2.9386		2.3912
H17	3.3324	3.1930	2.2013	3.2061	2.6696	2.2102	1.0813	4.2536	3.6750	4.1809	2.6954	3.9807	3.0978	2.9386	1.7471	2.3912

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.108	C1	C2	C6	100.417
C1	C2	H10	117.307	C1	C3	C5	100.108
C1	C3	C7	100.417	C1	C3	H11	117.307
C2	C1	C3	93.463	C2	C1	H8	113.180
C2	C1	H9	113.331	C2	C4	C5	107.617
C2	C4	H12	124.939	C2	C6	C7	102.707
C2	C6	H14	110.520	C2	C6	H16	112.099
C3	C1	H8	113.180	C3	C1	H9	113.331
C3	C5	C4	107.617	C3	C5	H13	124.939
C3	C7	C6	102.707	C3	C7	H15	110.520
C3	C7	H17	112.099	C4	C2	C6	106.398
C4	C2	H10	115.981	C4	C5	H13	127.157
C5	C3	C7	106.398	C5	C3	H11	115.981
C5	C4	H12	127.157	C6	C2	H10	114.505
C6	C7	H15	111.123	C6	C7	H17	112.774
C7	C3	H11	114.505	C7	C6	H14	111.123
C7	C6	H16	112.774	H8	C1	H9	109.655
H14	C6	H16	107.631	H15	C7	H17	107.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.199
2	C	0.156
3	C	0.156
4	C	-0.225
5	C	-0.225
6	C	-0.156
7	C	-0.156
8	H	0.049
9	H	0.051
10	H	0.079
11	H	0.079
12	H	0.088
13	H	0.088
14	H	0.054
15	H	0.054
16	H	0.054
17	H	0.054

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

	x	y	z	Total
	0.162	-0.258	0.000	0.305
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.998	-0.333	0.000
y	-0.333	-45.700	0.000
z	0.000	0.000	-42.358

Traceless
	x	y	z
x	1.031	-0.333	0.000
y	-0.333	-3.023	0.000
z	0.000	0.000	1.991

Polar
3z²-r²	3.982
x²-y²	2.703
xy	-0.333
xz	0.000
yz	0.000

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

	x	y	z
x	10.081	-0.474	0.000
y	-0.474	10.063	0.000
z	0.000	0.000	11.141

<r²> (average value of r²) Å²

<r²>	163.879
(<r²>)^1/2	12.802

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)