CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-269.446124
Energy at 298.15K	-269.458142
HF Energy	-269.446124
Nuclear repulsion energy	305.735366

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3545	3116	0.27
2	A'	3528	3101	2.73
3	A'	3519	3093	2.03
4	A'	3471	3051	0.48
5	A'	3403	2991	2.34
6	A'	3399	2987	1.59
7	A'	1821	1601	0.05
8	A'	1697	1491	0.16
9	A'	1670	1468	0.14
10	A'	1478	1299	2.14
11	A'	1450	1274	0.21
12	A'	1339	1177	0.88
13	A'	1246	1095	2.70
14	A'	1198	1053	0.44
15	A'	1152	1012	1.00
16	A'	1077	946	0.57
17	A'	1052	925	0.13
18	A'	1013	890	0.70
19	A'	985	865	1.61
20	A'	890	782	1.60
21	A'	840	738	2.77
22	A'	784	689	18.69
23	A'	487	428	1.26
24	A'	404	355	0.98
25	A"	3513	3087	0.08
26	A"	3508	3083	12.31
27	A"	3466	3047	3.41
28	A"	3396	2985	1.96
29	A"	1680	1476	0.05
30	A"	1506	1324	7.15
31	A"	1464	1287	0.57
32	A"	1413	1242	0.04
33	A"	1393	1225	0.35
34	A"	1372	1206	0.00
35	A"	1330	1169	0.00
36	A"	1234	1084	0.12
37	A"	1149	1010	0.48
38	A"	1066	937	0.07
39	A"	1046	919	0.23
40	A"	1019	895	1.02
41	A"	932	819	1.24
42	A"	873	767	0.73
43	A"	716	629	0.17
44	A"	516	453	0.10
45	A"	262	230	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37148.9 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 32650.2 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 mPW1PW91/STO-3G

A	B	C
0.12994	0.11249	0.09895

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.139	0.796	0.000
C2	0.224	0.247	1.134
C3	0.224	0.247	-1.134
C4	-1.135	0.796	0.668
C5	-1.135	0.796	-0.668
C6	0.224	-1.286	0.783
C7	0.224	-1.286	-0.783
H8	1.208	1.893	0.000
H9	2.147	0.356	0.000
H10	0.511	0.475	2.171
H11	0.511	0.475	-2.171
H12	-1.959	1.045	1.342
H13	-1.959	1.045	-1.342
H14	1.129	-1.770	1.178
H15	1.129	-1.770	-1.178
H16	-0.651	-1.802	1.202
H17	-0.651	-1.802	-1.202

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5574	1.5574	2.3701	2.3701	2.4059	2.4059	1.0987	1.0997	2.2827	2.2827	3.3854	3.3854	2.8237	2.8237	3.3766	3.3766
C2	1.5574		2.2680	1.5375	2.3227	1.5730	2.4545	2.2281	2.2349	1.0998	3.3251	2.3337	3.3958	2.2108	3.1987	2.2287	3.2281
C3	1.5574	2.2680		2.3227	1.5375	2.4545	1.5730	2.2281	2.2349	3.3251	1.0998	3.3958	2.3337	3.1987	2.2108	3.2281	2.2287
C4	2.3701	1.5375	2.3227		1.3365	2.4886	2.8785	2.6721	3.3775	2.2511	3.2970	1.0934	2.1867	3.4589	3.8876	2.6954	3.2371
C5	2.3701	2.3227	1.5375	1.3365		2.8785	2.4886	2.6721	3.3775	3.2970	2.2511	2.1867	1.0934	3.8876	3.4589	3.2371	2.6954
C6	2.4059	1.5730	2.4545	2.4886	2.8785		1.5656	3.4190	2.6468	2.2610	3.4510	3.2426	3.8361	1.0995	2.2131	1.0987	2.2298
C7	2.4059	2.4545	1.5730	2.8785	2.4886	1.5656		3.4190	2.6468	3.4510	2.2610	3.8361	3.2426	2.2131	1.0995	2.2298	1.0987
H8	1.0987	2.2281	2.2281	2.6721	2.6721	3.4190	3.4190		1.8013	2.6850	2.6850	3.5426	3.5426	3.8484	3.8484	4.3074	4.3074
H9	1.0997	2.2349	2.2349	3.3775	3.3775	2.6468	2.6468	1.8013		2.7210	2.7210	4.3741	4.3741	2.6346	2.6346	3.7319	3.7319
H10	2.2827	1.0998	3.3251	2.2511	3.2970	2.2610	3.4510	2.6850	2.7210		4.3417	2.6668	4.3315	2.5313	4.0790	2.7336	4.2324
H11	2.2827	3.3251	1.0998	3.2970	2.2511	3.4510	2.2610	2.6850	2.7210	4.3417		4.3315	2.6668	4.0790	2.5313	4.2324	2.7336
H12	3.3854	2.3337	3.3958	1.0934	2.1867	3.2426	3.8361	3.5426	4.3741	2.6668	4.3315		2.6833	4.1817	4.8795	3.1363	4.0360
H13	3.3854	3.3958	2.3337	2.1867	1.0934	3.8361	3.2426	3.5426	4.3741	4.3315	2.6668	2.6833		4.8795	4.1817	4.0360	3.1363
H14	2.8237	2.2108	3.1987	3.4589	3.8876	1.0995	2.2131	3.8484	2.6346	2.5313	4.0790	4.1817	4.8795		2.3564	1.7803	2.9725
H15	2.8237	3.1987	2.2108	3.8876	3.4589	2.2131	1.0995	3.8484	2.6346	4.0790	2.5313	4.8795	4.1817	2.3564		2.9725	1.7803
H16	3.3766	2.2287	3.2281	2.6954	3.2371	1.0987	2.2298	4.3074	3.7319	2.7336	4.2324	3.1363	4.0360	1.7803	2.9725		2.4046
H17	3.3766	3.2281	2.2287	3.2371	2.6954	2.2298	1.0987	4.3074	3.7319	4.2324	2.7336	4.0360	3.1363	2.9725	1.7803	2.4046

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	99.953	C1	C2	C6	100.450
C1	C2	H10	117.386	C1	C3	C5	99.953
C1	C3	C7	100.450	C1	C3	H11	117.386
C2	C1	C3	93.455	C2	C1	H8	112.894
C2	C1	H9	113.387	C2	C4	C5	107.634
C2	C4	H12	124.139	C2	C6	C7	102.901
C2	C6	H14	110.379	C2	C6	H16	111.841
C3	C1	H8	112.894	C3	C1	H9	113.387
C3	C5	C4	107.634	C3	C5	H13	124.139
C3	C7	C6	102.901	C3	C7	H15	110.379
C3	C7	H17	111.841	C4	C2	C6	106.272
C4	C2	H10	116.223	C4	C5	H13	128.019
C5	C3	C7	106.272	C5	C3	H11	116.223
C5	C4	H12	128.019	C6	C2	H10	114.390
C6	C7	H15	111.077	C6	C7	H17	112.448
C7	C3	H11	114.390	C7	C6	H14	111.077
C7	C6	H16	112.448	H8	C1	H9	110.036
H14	C6	H16	108.171	H15	C7	H17	108.171

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.135
2	C	-0.063
3	C	-0.063
4	C	-0.096
5	C	-0.096
6	C	-0.143
7	C	-0.143
8	H	0.076
9	H	0.070
10	H	0.073
11	H	0.073
12	H	0.077
13	H	0.077
14	H	0.072
15	H	0.072
16	H	0.074
17	H	0.074

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

	x	y	z	Total
	0.146	-0.224	0.000	0.268
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.554	-0.310	0.000
y	-0.310	-41.160	0.000
z	0.000	0.000	-39.627

Traceless
	x	y	z
x	0.840	-0.310	0.000
y	-0.310	-1.569	0.000
z	0.000	0.000	0.729

Polar
3z²-r²	1.459
x²-y²	1.606
xy	-0.310
xz	0.000
yz	0.000

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

	x	y	z
x	5.247	-0.524	0.000
y	-0.524	4.586	0.000
z	0.000	0.000	5.990

<r²> (average value of r²) Å²

<r²>	165.084
(<r²>)^1/2	12.848

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: mPW1PW91/STO-3G

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: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)