CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-272.634922
Energy at 298.15K	-272.647083
HF Energy	-272.634922
Nuclear repulsion energy	308.114071

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3097	22.03
2	A'	3136	3000	29.04
3	A'	3134	2998	50.28
4	A'	3130	2994	13.38
5	A'	3080	2947	52.46
6	A'	3067	2934	37.86
7	A'	1666	1594	1.26
8	A'	1538	1472	0.59
9	A'	1511	1446	2.66
10	A'	1345	1287	0.53
11	A'	1327	1269	0.72
12	A'	1206	1153	0.28
13	A'	1160	1110	5.41
14	A'	1124	1075	0.99
15	A'	1049	1004	1.44
16	A'	989	947	0.36
17	A'	966	924	0.45
18	A'	928	888	0.85
19	A'	898	859	5.78
20	A'	828	792	0.63
21	A'	783	749	4.30
22	A'	731	699	37.74
23	A'	478	457	0.95
24	A'	379	363	2.12
25	A"	3212	3073	10.87
26	A"	3129	2993	74.89
27	A"	3118	2983	3.45
28	A"	3068	2935	26.95
29	A"	1513	1447	0.62
30	A"	1383	1323	8.10
31	A"	1319	1262	2.17
32	A"	1299	1242	0.09
33	A"	1292	1236	0.59
34	A"	1249	1195	0.49
35	A"	1206	1154	0.16
36	A"	1149	1100	0.32
37	A"	1060	1014	0.87
38	A"	974	932	0.00
39	A"	957	915	0.27
40	A"	932	892	4.90
41	A"	853	816	3.21
42	A"	808	773	1.69
43	A"	676	647	0.57
44	A"	486	465	0.20
45	A"	254	243	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33811.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 32347.2 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 B3PW91/6-31G*

A	B	C
0.13164	0.11467	0.10070

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

Geometric Data calculated at B3PW91/6-31G*

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	0.670
C5	-1.123	0.786	-0.670
C6	0.222	-1.273	0.777
C7	0.222	-1.273	-0.777
H8	1.196	1.884	0.000
H9	2.133	0.354	0.000
H10	0.512	0.478	2.154
H11	0.512	0.478	-2.154
H12	-1.960	0.999	1.329
H13	-1.960	0.999	-1.329
H14	1.123	-1.755	1.174
H15	1.123	-1.755	-1.174
H16	-0.644	-1.789	1.204
H17	-0.644	-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		1.5411	1.5411	2.3465	2.3465	2.3838	2.3838	1.0950	1.0978	2.2612	2.2612	3.3661	3.3661	2.8046	2.8046	3.3525	3.3525
C2	1.5411		2.2492	1.5173	2.3057	1.5618	2.4363	2.2103	2.2196	1.0932	3.2989	2.3159	3.3674	2.1989	3.1809	2.2163	3.2138
C3	1.5411	2.2492		2.3057	1.5173	2.4363	1.5618	2.2103	2.2196	3.2989	1.0932	3.3674	2.3159	3.1809	2.1989	3.2138	2.2163
C4	2.3465	1.5173	2.3057		1.3400	2.4612	2.8531	2.6524	3.3518	2.2292	3.2773	1.0862	2.1772	3.4286	3.8604	2.6726	3.2202
C5	2.3465	2.3057	1.5173	1.3400		2.8531	2.4612	2.6524	3.3518	3.2773	2.2292	2.1772	1.0862	3.8604	3.4286	3.2202	2.6726
C6	2.3838	1.5618	2.4363	2.4612	2.8531		1.5545	3.3942	2.6272	2.2459	3.4263	3.1977	3.7889	1.0965	2.2031	1.0944	2.2229
C7	2.3838	2.4363	1.5618	2.8531	2.4612	1.5545		3.3942	2.6272	3.4263	2.2459	3.7889	3.1977	2.2031	1.0965	2.2229	1.0944
H8	1.0950	2.2103	2.2103	2.6524	2.6524	3.3942	3.3942		1.7938	2.6615	2.6615	3.5372	3.5372	3.8250	3.8250	4.2810	4.2810
H9	1.0978	2.2196	2.2196	3.3518	3.3518	2.6272	2.6272	1.7938		2.6982	2.6982	4.3510	4.3510	2.6170	2.6170	3.7082	3.7082
H10	2.2612	1.0932	3.2989	2.2292	3.2773	2.2459	3.4263	2.6615	2.6982		4.3073	2.6577	4.3021	2.5140	4.0543	2.7160	4.2129
H11	2.2612	3.2989	1.0932	3.2773	2.2292	3.4263	2.2459	2.6615	2.6982	4.3073		4.3021	2.6577	4.0543	2.5140	4.2129	2.7160
H12	3.3661	2.3159	3.3674	1.0862	2.1772	3.1977	3.7889	3.5372	4.3510	2.6577	4.3021		2.6571	4.1369	4.8327	3.0854	3.9897
H13	3.3661	3.3674	2.3159	2.1772	1.0862	3.7889	3.1977	3.5372	4.3510	4.3021	2.6577	2.6571		4.8327	4.1369	3.9897	3.0854
H14	2.8046	2.1989	3.1809	3.4286	3.8604	1.0965	2.2031	3.8250	2.6170	2.5140	4.0543	4.1369	4.8327		2.3488	1.7672	2.9630
H15	2.8046	3.1809	2.1989	3.8604	3.4286	2.2031	1.0965	3.8250	2.6170	4.0543	2.5140	4.8327	4.1369	2.3488		2.9630	1.7672
H16	3.3525	2.2163	3.2138	2.6726	3.2202	1.0944	2.2229	4.2810	3.7082	2.7160	4.2129	3.0854	3.9897	1.7672	2.9630		2.4081
H17	3.3525	3.2138	2.2163	3.2202	2.6726	2.2229	1.0944	4.2810	3.7082	4.2129	2.7160	3.9897	3.0854	2.9630	1.7672	2.4081

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.205	C1	C2	C6	100.389
C1	C2	H10	117.248	C1	C3	C5	100.205
C1	C3	C7	100.389	C1	C3	H11	117.248
C2	C1	C3	93.724	C2	C1	H8	112.861
C2	C1	H9	113.450	C2	C4	C5	107.434
C2	C4	H12	124.800	C2	C6	C7	102.850
C2	C6	H14	110.395	C2	C6	H16	111.898
C3	C1	H8	112.861	C3	C1	H9	113.450
C3	C5	C4	107.434	C3	C5	H13	124.800
C3	C7	C6	102.850	C3	C7	H15	110.395
C3	C7	H17	111.898	C4	C2	C6	106.116
C4	C2	H10	116.332	C4	C5	H13	127.321
C5	C3	C7	106.116	C5	C3	H11	116.332
C5	C4	H12	127.321	C6	C2	H10	114.382
C6	C7	H15	111.237	C6	C7	H17	112.953
C7	C3	H11	114.382	C7	C6	H14	111.237
C7	C6	H16	112.953	H8	C1	H9	109.785
H14	C6	H16	107.527	H15	C7	H17	107.527

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.305
2	C	-0.198
3	C	-0.198
4	C	-0.129
5	C	-0.129
6	C	-0.314
7	C	-0.314
8	H	0.169
9	H	0.154
10	H	0.150
11	H	0.150
12	H	0.154
13	H	0.154
14	H	0.162
15	H	0.162
16	H	0.165
17	H	0.165

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

	x	y	z	Total
	0.074	-0.262	0.000	0.272
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.652	-0.380	0.000
y	-0.380	-44.237	0.000
z	0.000	0.000	-41.461

Traceless
	x	y	z
x	1.197	-0.380	0.000
y	-0.380	-2.681	0.000
z	0.000	0.000	1.484

Polar
3z²-r²	2.968
x²-y²	2.585
xy	-0.380
xz	0.000
yz	0.000

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

	x	y	z
x	9.588	-0.672	0.000
y	-0.672	8.931	0.000
z	0.000	0.000	10.388

<r²> (average value of r²) Å²

<r²>	164.294
(<r²>)^1/2	12.818

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)