CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-272.407490
Energy at 298.15K	-272.419462
HF Energy	-272.407490
Nuclear repulsion energy	306.846141

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3103	26.15
2	A'	3043	3011	12.47
3	A'	3042	3010	68.00
4	A'	3037	3005	22.29
5	A'	2990	2959	58.90
6	A'	2974	2943	44.38
7	A'	1592	1575	1.75
8	A'	1476	1461	1.25
9	A'	1448	1433	5.89
10	A'	1286	1273	0.65
11	A'	1268	1255	1.47
12	A'	1149	1137	0.21
13	A'	1118	1107	6.40
14	A'	1081	1070	1.44
15	A'	1009	999	1.31
16	A'	959	949	0.42
17	A'	929	920	0.77
18	A'	895	886	0.97
19	A'	867	858	6.96
20	A'	801	792	0.68
21	A'	759	751	3.33
22	A'	696	689	46.61
23	A'	464	459	1.30
24	A'	367	363	3.22
25	A"	3111	3078	15.19
26	A"	3038	3006	80.80
27	A"	3024	2992	4.36
28	A"	2977	2946	29.53
29	A"	1452	1437	1.36
30	A"	1324	1311	10.22
31	A"	1262	1248	2.51
32	A"	1246	1233	0.36
33	A"	1237	1224	1.33
34	A"	1202	1189	0.68
35	A"	1150	1138	0.15
36	A"	1109	1097	0.32
37	A"	1022	1011	0.65
38	A"	942	932	0.00
39	A"	917	907	0.01
40	A"	885	876	5.80
41	A"	825	817	4.13
42	A"	783	775	1.68
43	A"	658	652	0.58
44	A"	473	468	0.18
45	A"	248	245	0.01

Unscaled Zero Point Vibrational Energy (zpe) 32634.0 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 32294.7 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 PBEPBE/6-311G*

A	B	C
0.13033	0.11389	0.10004

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.130	0.797	0.000
C2	0.223	0.253	1.130
C3	0.223	0.253	-1.130
C4	-1.127	0.785	0.674
C5	-1.127	0.785	-0.674
C6	0.223	-1.277	0.780
C7	0.223	-1.277	-0.780
H8	1.198	1.896	0.000
H9	2.143	0.359	0.000
H10	0.515	0.482	2.165
H11	0.515	0.482	-2.165
H12	-1.974	0.987	1.335
H13	-1.974	0.987	-1.335
H14	1.129	-1.761	1.181
H15	1.129	-1.761	-1.181
H16	-0.647	-1.795	1.210
H17	-0.647	-1.795	-1.210

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5476	1.5476	2.3559	2.3559	2.3939	2.3939	1.1006	1.1036	2.2722	2.2722	3.3837	3.3837	2.8177	2.8177	3.3671	3.3671
C2	1.5476		2.2601	1.5217	2.3152	1.5693	2.4469	2.2193	2.2299	1.0991	3.3156	2.3253	3.3824	2.2089	3.1964	2.2263	3.2287
C3	1.5476	2.2601		2.3152	1.5217	2.4469	1.5693	2.2193	2.2299	3.3156	1.0991	3.3824	2.3253	3.1964	2.2089	3.2287	2.2263
C4	2.3559	1.5217	2.3152		1.3472	2.4666	2.8609	2.6640	3.3659	2.2391	3.2933	1.0927	2.1887	3.4391	3.8741	2.6777	3.2295
C5	2.3559	2.3152	1.5217	1.3472		2.8609	2.4666	2.6640	3.3659	3.2933	2.2391	2.1887	1.0927	3.8741	3.4391	3.2295	2.6777
C6	2.3939	1.5693	2.4469	2.4666	2.8609		1.5595	3.4090	2.6394	2.2574	3.4420	3.2030	3.7976	1.1023	2.2132	1.1001	2.2323
C7	2.3939	2.4469	1.5693	2.8609	2.4666	1.5595		3.4090	2.6394	3.4420	2.2574	3.7976	3.2030	2.2132	1.1023	2.2323	1.1001
H8	1.1006	2.2193	2.2193	2.6640	2.6640	3.4090	3.4090		1.8040	2.6740	2.6740	3.5590	3.5590	3.8434	3.8434	4.2994	4.2994
H9	1.1036	2.2299	2.2299	3.3659	3.3659	2.6394	2.6394	1.8040		2.7111	2.7111	4.3727	4.3727	2.6301	2.6301	3.7258	3.7258
H10	2.2722	1.0991	3.3156	2.2391	3.2933	2.2574	3.4420	2.6740	2.7111		4.3293	2.6717	4.3238	2.5251	4.0744	2.7285	4.2332
H11	2.2722	3.3156	1.0991	3.2933	2.2391	3.4420	2.2574	2.6740	2.7111	4.3293		4.3238	2.6717	4.0744	2.5251	4.2332	2.7285
H12	3.3837	2.3253	3.3824	1.0927	2.1887	3.2030	3.7976	3.5590	4.3727	2.6717	4.3238		2.6696	4.1473	4.8482	3.0845	3.9967
H13	3.3837	3.3824	2.3253	2.1887	1.0927	3.7976	3.2030	3.5590	4.3727	4.3238	2.6717	2.6696		4.8482	4.1473	3.9967	3.0845
H14	2.8177	2.2089	3.1964	3.4391	3.8741	1.1023	2.2132	3.8434	2.6301	2.5251	4.0744	4.1473	4.8482		2.3617	1.7757	2.9778
H15	2.8177	3.1964	2.2089	3.8741	3.4391	2.2132	1.1023	3.8434	2.6301	4.0744	2.5251	4.8482	4.1473	2.3617		2.9778	1.7757
H16	3.3671	2.2263	3.2287	2.6777	3.2295	1.1001	2.2323	4.2994	3.7258	2.7285	4.2332	3.0845	3.9967	1.7757	2.9778		2.4196
H17	3.3671	3.2287	2.2263	3.2295	2.6777	2.2323	1.1001	4.2994	3.7258	4.2332	2.7285	3.9967	3.0845	2.9778	1.7757	2.4196

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.268	C1	C2	C6	100.351
C1	C2	H10	117.294	C1	C3	C5	100.268
C1	C3	C7	100.351	C1	C3	H11	117.294
C2	C1	C3	93.808	C2	C1	H8	112.778
C2	C1	H9	113.452	C2	C4	C5	107.457
C2	C4	H12	124.792	C2	C6	C7	102.900
C2	C6	H14	110.319	C2	C6	H16	111.821
C3	C1	H8	112.778	C3	C1	H9	113.452
C3	C5	C4	107.457	C3	C5	H13	124.792
C3	C7	C6	102.900	C3	C7	H15	110.319
C3	C7	H17	111.821	C4	C2	C6	105.866
C4	C2	H10	116.450	C4	C5	H13	127.234
C5	C3	C7	105.866	C5	C3	H11	116.450
C5	C4	H12	127.234	C6	C2	H10	114.405
C6	C7	H15	111.340	C6	C7	H17	113.013
C7	C3	H11	114.405	C7	C6	H14	111.340
C7	C6	H16	113.013	H8	C1	H9	109.856
H14	C6	H16	107.469	H15	C7	H17	107.469

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.375
2	C	-0.292
3	C	-0.292
4	C	-0.133
5	C	-0.133
6	C	-0.400
7	C	-0.400
8	H	0.219
9	H	0.206
10	H	0.189
11	H	0.189
12	H	0.178
13	H	0.178
14	H	0.216
15	H	0.216
16	H	0.217
17	H	0.217

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

	x	y	z	Total
	0.123	-0.300	0.000	0.324
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.667	-0.368	0.000
y	-0.368	-45.603	0.000
z	0.000	0.000	-42.474

Traceless
	x	y	z
x	1.371	-0.368	0.000
y	-0.368	-3.033	0.000
z	0.000	0.000	1.661

Polar
3z²-r²	3.322
x²-y²	2.936
xy	-0.368
xz	0.000
yz	0.000

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

	x	y	z
x	10.537	-0.652	0.000
y	-0.652	10.209	0.000
z	0.000	0.000	11.311

<r²> (average value of r²) Å²

<r²>	166.084
(<r²>)^1/2	12.887

All results from a given calculation for C₇H₁₀ (Norbornene)

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

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)