CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-272.654541
Energy at 298.15K	-272.666706
HF Energy	-272.654541
Nuclear repulsion energy	308.014602

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3106	18.23
2	A'	3131	3006	27.82
3	A'	3129	3004	47.22
4	A'	3125	3000	14.71
5	A'	3074	2951	57.60
6	A'	3060	2938	43.38
7	A'	1649	1583	4.11
8	A'	1515	1454	0.98
9	A'	1489	1430	5.42
10	A'	1330	1276	0.56
11	A'	1313	1261	1.65
12	A'	1193	1146	0.45
13	A'	1148	1102	5.92
14	A'	1115	1070	1.57
15	A'	1040	998	1.51
16	A'	983	944	0.58
17	A'	959	921	0.71
18	A'	922	885	1.29
19	A'	891	856	7.90
20	A'	822	789	0.74
21	A'	779	748	5.15
22	A'	728	699	50.37
23	A'	476	457	1.48
24	A'	378	363	3.32
25	A"	3209	3081	9.76
26	A"	3125	3000	75.48
27	A"	3113	2989	3.29
28	A"	3062	2940	30.99
29	A"	1488	1428	1.07
30	A"	1369	1315	10.37
31	A"	1304	1252	3.25
32	A"	1286	1235	0.26
33	A"	1279	1228	1.01
34	A"	1235	1186	0.58
35	A"	1195	1147	0.16
36	A"	1139	1093	0.37
37	A"	1051	1009	0.77
38	A"	968	930	0.00
39	A"	955	917	0.59
40	A"	930	893	4.57
41	A"	848	814	4.37
42	A"	805	772	1.81
43	A"	673	646	0.57
44	A"	484	465	0.17
45	A"	254	244	0.03

Unscaled Zero Point Vibrational Energy (zpe) 33626.4 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 32284.7 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 B3PW91/6-31+G**

A	B	C
0.13154	0.11461	0.10061

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.126	0.791	0.000
C2	0.222	0.250	1.125
C3	0.222	0.250	-1.125
C4	-1.123	0.786	0.671
C5	-1.123	0.786	-0.671
C6	0.222	-1.274	0.777
C7	0.222	-1.274	-0.777
H8	1.197	1.884	0.000
H9	2.132	0.353	0.000
H10	0.511	0.478	2.154
H11	0.511	0.478	-2.154
H12	-1.960	1.002	1.328
H13	-1.960	1.002	-1.328
H14	1.123	-1.755	1.175
H15	1.123	-1.755	-1.175
H16	-0.643	-1.789	1.204
H17	-0.643	-1.789	-1.204

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5418	1.5418	2.3476	2.3476	2.3847	2.3847	1.0945	1.0971	2.2619	2.2619	3.3668	3.3668	2.8039	2.8039	3.3528	3.3528
C2	1.5418		2.2504	1.5174	2.3073	1.5628	2.4375	2.2104	2.2192	1.0927	3.2998	2.3171	3.3682	2.1983	3.1812	2.2166	3.2145
C3	1.5418	2.2504		2.3073	1.5174	2.4375	1.5628	2.2104	2.2192	3.2998	1.0927	3.3682	2.3171	3.1812	2.1983	3.2145	2.2166
C4	2.3476	1.5174	2.3073		1.3424	2.4619	2.8546	2.6534	3.3517	2.2283	3.2784	1.0857	2.1779	3.4281	3.8608	2.6728	3.2213
C5	2.3476	2.3073	1.5174	1.3424		2.8546	2.4619	2.6534	3.3517	3.2784	2.2283	2.1779	1.0857	3.8608	3.4281	3.2213	2.6728
C6	2.3847	1.5628	2.4375	2.4619	2.8546		1.5549	3.3946	2.6264	2.2463	3.4271	3.2004	3.7910	1.0960	2.2033	1.0940	2.2230
C7	2.3847	2.4375	1.5628	2.8546	2.4619	1.5549		3.3946	2.6264	3.4271	2.2463	3.7910	3.2004	2.2033	1.0960	2.2230	1.0940
H8	1.0945	2.2104	2.2104	2.6534	2.6534	3.3946	3.3946		1.7936	2.6620	2.6620	3.5372	3.5372	3.8238	3.8238	4.2810	4.2810
H9	1.0971	2.2192	2.2192	3.3517	3.3517	2.6264	2.6264	1.7936		2.6985	2.6985	4.3511	4.3511	2.6151	2.6151	3.7069	3.7069
H10	2.2619	1.0927	3.2998	2.2283	3.2784	2.2463	3.4271	2.6620	2.6985		4.3080	2.6583	4.3020	2.5132	4.0545	2.7157	4.2131
H11	2.2619	3.2998	1.0927	3.2784	2.2283	3.4271	2.2463	2.6620	2.6985	4.3080		4.3020	2.6583	4.0545	2.5132	4.2131	2.7157
H12	3.3668	2.3171	3.3682	1.0857	2.1779	3.2004	3.7910	3.5372	4.3511	2.6583	4.3020		2.6555	4.1386	4.8340	3.0884	3.9917
H13	3.3668	3.3682	2.3171	2.1779	1.0857	3.7910	3.2004	3.5372	4.3511	4.3020	2.6583	2.6555		4.8340	4.1386	3.9917	3.0884
H14	2.8039	2.1983	3.1812	3.4281	3.8608	1.0960	2.2033	3.8238	2.6151	2.5132	4.0545	4.1386	4.8340		2.3496	1.7671	2.9633
H15	2.8039	3.1812	2.1983	3.8608	3.4281	2.2033	1.0960	3.8238	2.6151	4.0545	2.5132	4.8340	4.1386	2.3496		2.9633	1.7671
H16	3.3528	2.2166	3.2145	2.6728	3.2213	1.0940	2.2230	4.2810	3.7069	2.7157	4.2131	3.0884	3.9917	1.7671	2.9633		2.4084
H17	3.3528	3.2145	2.2166	3.2213	2.6728	2.2230	1.0940	4.2810	3.7069	4.2131	2.7157	3.9917	3.0884	2.9633	1.7671	2.4084

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.235	C1	C2	C6	100.367
C1	C2	H10	117.295	C1	C3	C5	100.235
C1	C3	C7	100.367	C1	C3	H11	117.295
C2	C1	C3	93.741	C2	C1	H8	112.854
C2	C1	H9	113.409	C2	C4	C5	107.410
C2	C4	H12	124.954	C2	C6	C7	102.857
C2	C6	H14	110.310	C2	C6	H16	111.883
C3	C1	H8	112.854	C3	C1	H9	113.409
C3	C5	C4	107.410	C3	C5	H13	124.954
C3	C7	C6	102.857	C3	C7	H15	110.310
C3	C7	H17	111.883	C4	C2	C6	106.114
C4	C2	H10	116.286	C4	C5	H13	127.210
C5	C3	C7	106.114	C5	C3	H11	116.286
C5	C4	H12	127.210	C6	C2	H10	114.379
C6	C7	H15	111.257	C6	C7	H17	112.958
C7	C3	H11	114.379	C7	C6	H14	111.257
C7	C6	H16	112.958	H8	C1	H9	109.851
H14	C6	H16	107.588	H15	C7	H17	107.588

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.527
2	C	0.170
3	C	0.170
4	C	-0.248
5	C	-0.248
6	C	-0.414
7	C	-0.414
8	H	0.167
9	H	0.151
10	H	0.137
11	H	0.137
12	H	0.143
13	H	0.143
14	H	0.158
15	H	0.158
16	H	0.159
17	H	0.159

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

	x	y	z	Total
	0.203	-0.345	0.000	0.400
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.572	-0.285	0.000
y	-0.285	-45.409	0.000
z	0.000	0.000	-42.115

Traceless
	x	y	z
x	1.190	-0.285	0.000
y	-0.285	-3.066	0.000
z	0.000	0.000	1.875

Polar
3z²-r²	3.751
x²-y²	2.837
xy	-0.285
xz	0.000
yz	0.000

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

	x	y	z
x	10.631	-0.575	0.000
y	-0.575	10.675	0.000
z	0.000	0.000	11.488

<r²> (average value of r²) Å²

<r²>	164.950
(<r²>)^1/2	12.843

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3PW91/6-31+G**

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: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)