CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-272.780608
Energy at 298.15K	-272.792705
HF Energy	-272.780608
Nuclear repulsion energy	307.780991

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3101	24.93
2	A'	3108	2999	12.38
3	A'	3106	2998	66.08
4	A'	3101	2992	24.43
5	A'	3053	2946	60.26
6	A'	3034	2928	43.50
7	A'	1639	1582	1.69
8	A'	1518	1465	0.08
9	A'	1491	1439	1.24
10	A'	1329	1282	1.24
11	A'	1309	1264	0.27
12	A'	1186	1144	0.13
13	A'	1147	1107	3.69
14	A'	1115	1076	1.21
15	A'	1031	995	1.37
16	A'	975	941	0.25
17	A'	949	916	0.55
18	A'	915	883	0.52
19	A'	885	854	5.27
20	A'	812	784	0.38
21	A'	771	744	8.03
22	A'	734	708	27.46
23	A'	457	441	0.74
24	A'	367	354	1.24
25	A"	3186	3075	12.77
26	A"	3102	2993	84.84
27	A"	3088	2980	3.81
28	A"	3040	2933	28.17
29	A"	1495	1443	0.08
30	A"	1369	1321	6.47
31	A"	1301	1255	0.86
32	A"	1286	1241	0.01
33	A"	1278	1233	0.42
34	A"	1237	1194	0.41
35	A"	1186	1144	0.22
36	A"	1138	1099	0.24
37	A"	1048	1011	0.95
38	A"	963	929	0.03
39	A"	956	923	1.27
40	A"	924	892	3.89
41	A"	841	812	2.49
42	A"	795	767	1.18
43	A"	666	643	0.74
44	A"	477	461	0.17
45	A"	240	231	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33429.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 32259.8 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 TPSSh/6-31G(2df,p)

A	B	C
0.13125	0.11437	0.10048

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.129	0.794	0.000
C2	0.222	0.252	1.127
C3	0.222	0.252	-1.127
C4	-1.125	0.786	0.670
C5	-1.125	0.786	-0.670
C6	0.222	-1.275	0.779
C7	0.222	-1.275	-0.779
H8	1.198	1.885	0.000
H9	2.133	0.353	0.000
H10	0.510	0.478	2.154
H11	0.510	0.478	-2.154
H12	-1.958	0.998	1.329
H13	-1.958	0.998	-1.329
H14	1.123	-1.757	1.174
H15	1.123	-1.757	-1.174
H16	-0.644	-1.790	1.204
H17	-0.644	-1.790	-1.204

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5444	1.5444	2.3508	2.3508	2.3894	2.3894	1.0935	1.0966	2.2635	2.2635	3.3674	3.3674	2.8073	2.8073	3.3561	3.3561
C2	1.5444		2.2534	1.5191	2.3079	1.5661	2.4420	2.2111	2.2205	1.0911	3.3015	2.3137	3.3681	2.2017	3.1838	2.2185	3.2168
C3	1.5444	2.2534		2.3079	1.5191	2.4420	1.5661	2.2111	2.2205	3.3015	1.0911	3.3681	2.3137	3.1838	2.2017	3.2168	2.2185
C4	2.3508	1.5191	2.3079		1.3395	2.4644	2.8565	2.6553	3.3536	2.2297	3.2777	1.0842	2.1764	3.4307	3.8618	2.6735	3.2207
C5	2.3508	2.3079	1.5191	1.3395		2.8565	2.4644	2.6553	3.3536	3.2777	2.2297	2.1764	1.0842	3.8618	3.4307	3.2207	2.6735
C6	2.3894	1.5661	2.4420	2.4644	2.8565		1.5578	3.3980	2.6284	2.2472	3.4296	3.1979	3.7905	1.0952	2.2036	1.0930	2.2239
C7	2.3894	2.4420	1.5661	2.8565	2.4644	1.5578		3.3980	2.6284	3.4296	2.2472	3.7905	3.1979	2.2036	1.0952	2.2239	1.0930
H8	1.0935	2.2111	2.2111	2.6553	2.6553	3.3980	3.3980		1.7949	2.6633	2.6633	3.5376	3.5376	3.8268	3.8268	4.2827	4.2827
H9	1.0966	2.2205	2.2205	3.3536	3.3536	2.6284	2.6284	1.7949		2.7000	2.7000	4.3499	4.3499	2.6166	2.6166	3.7078	3.7078
H10	2.2635	1.0911	3.3015	2.2297	3.2777	2.2472	3.4296	2.6633	2.7000		4.3088	2.6543	4.3013	2.5164	4.0554	2.7161	4.2134
H11	2.2635	3.3015	1.0911	3.2777	2.2297	3.4296	2.2472	2.6633	2.7000	4.3088		4.3013	2.6543	4.0554	2.5164	4.2134	2.7161
H12	3.3674	2.3137	3.3681	1.0842	2.1764	3.1979	3.7905	3.5376	4.3499	2.6543	4.3013		2.6586	4.1364	4.8322	3.0846	3.9896
H13	3.3674	3.3681	2.3137	2.1764	1.0842	3.7905	3.1979	3.5376	4.3499	4.3013	2.6543	2.6586		4.8322	4.1364	3.9896	3.0846
H14	2.8073	2.2017	3.1838	3.4307	3.8618	1.0952	2.2036	3.8268	2.6166	2.5164	4.0554	4.1364	4.8322		2.3473	1.7675	2.9625
H15	2.8073	3.1838	2.2017	3.8618	3.4307	2.2036	1.0952	3.8268	2.6166	4.0554	2.5164	4.8322	4.1364	2.3473		2.9625	1.7675
H16	3.3561	2.2185	3.2168	2.6735	3.2207	1.0930	2.2239	4.2827	3.7078	2.7161	4.2134	3.0846	3.9896	1.7675	2.9625		2.4080
H17	3.3561	3.2168	2.2185	3.2207	2.6735	2.2239	1.0930	4.2827	3.7078	4.2134	2.7161	3.9896	3.0846	2.9625	1.7675	2.4080

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.233	C1	C2	C6	100.378
C1	C2	H10	117.340	C1	C3	C5	100.233
C1	C3	C7	100.378	C1	C3	H11	117.340
C2	C1	C3	93.697	C2	C1	H8	112.784
C2	C1	H9	113.357	C2	C4	C5	107.506
C2	C4	H12	124.593	C2	C6	C7	102.832
C2	C6	H14	110.389	C2	C6	H16	111.854
C3	C1	H8	112.784	C3	C1	H9	113.357
C3	C5	C4	107.506	C3	C5	H13	124.593
C3	C7	C6	102.832	C3	C7	H15	110.389
C3	C7	H17	111.854	C4	C2	C6	106.014
C4	C2	H10	116.388	C4	C5	H13	127.470
C5	C3	C7	106.014	C5	C3	H11	116.388
C5	C4	H12	127.470	C6	C2	H10	114.309
C6	C7	H15	111.126	C6	C7	H17	112.889
C7	C3	H11	114.309	C7	C6	H14	111.126
C7	C6	H16	112.889	H8	C1	H9	110.084
H14	C6	H16	107.753	H15	C7	H17	107.753

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.252
2	C	-0.084
3	C	-0.084
4	C	-0.097
5	C	-0.097
6	C	-0.248
7	C	-0.248
8	H	0.121
9	H	0.111
10	H	0.085
11	H	0.085
12	H	0.112
13	H	0.112
14	H	0.119
15	H	0.119
16	H	0.122
17	H	0.122

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

	x	y	z	Total
	0.095	-0.242	0.000	0.260
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.942	-0.677	0.000
y	-0.677	9.416	0.000
z	0.000	0.000	10.709

<r²> (average value of r²) Å²

<r²>	164.631
(<r²>)^1/2	12.831

All results from a given calculation for C₇H₁₀ (Norbornene)

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

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)