CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-272.577182
Energy at 298.15K	-272.589124
HF Energy	-272.577182
Nuclear repulsion energy	304.894110

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3114	27.00
2	A'	3039	3015	42.75
3	A'	3036	3013	49.56
4	A'	3032	3009	13.24
5	A'	2987	2964	56.34
6	A'	2973	2950	40.21
7	A'	1591	1579	1.55
8	A'	1489	1477	0.10
9	A'	1466	1455	0.94
10	A'	1295	1285	1.88
11	A'	1270	1260	0.06
12	A'	1156	1147	0.15
13	A'	1120	1111	3.81
14	A'	1090	1082	0.72
15	A'	1011	1004	1.11
16	A'	945	938	0.26
17	A'	905	898	0.95
18	A'	876	869	0.55
19	A'	850	843	5.33
20	A'	799	793	0.56
21	A'	748	743	0.99
22	A'	703	698	30.79
23	A'	468	465	0.63
24	A'	371	369	1.40
25	A"	3114	3090	12.62
26	A"	3030	3007	82.14
27	A"	3021	2998	5.13
28	A"	2975	2952	27.55
29	A"	1466	1455	0.06
30	A"	1332	1322	4.70
31	A"	1264	1254	0.28
32	A"	1258	1248	0.08
33	A"	1248	1238	0.30
34	A"	1204	1195	0.38
35	A"	1149	1140	0.26
36	A"	1111	1102	0.18
37	A"	1024	1016	0.96
38	A"	934	927	0.03
39	A"	911	904	0.83
40	A"	883	876	3.90
41	A"	808	802	1.30
42	A"	770	764	1.35
43	A"	656	651	0.61
44	A"	472	468	0.20
45	A"	250	248	0.01

Unscaled Zero Point Vibrational Energy (zpe) 32618.6 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 32367.4 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 BLYP/6-31G**

A	B	C
0.12895	0.11207	0.09844

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.141	0.799	0.000
C2	0.223	0.253	1.137
C3	0.223	0.253	-1.137
C4	-1.133	0.798	0.676
C5	-1.133	0.798	-0.676
C6	0.223	-1.291	0.786
C7	0.223	-1.291	-0.786
H8	1.215	1.897	0.000
H9	2.153	0.358	0.000
H10	0.513	0.480	2.173
H11	0.513	0.480	-2.173
H12	-1.973	1.017	1.338
H13	-1.973	1.017	-1.338
H14	1.129	-1.775	1.186
H15	1.129	-1.775	-1.186
H16	-0.649	-1.808	1.215
H17	-0.649	-1.808	-1.215

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5605	1.5605	2.3725	2.3725	2.4140	2.4140	1.1007	1.1036	2.2844	2.2844	3.3968	3.3968	2.8339	2.8339	3.3876	3.3876
C2	1.5605		2.2746	1.5325	2.3286	1.5828	2.4663	2.2318	2.2429	1.0993	3.3307	2.3337	3.3962	2.2218	3.2140	2.2389	3.2465
C3	1.5605	2.2746		2.3286	1.5325	2.4663	1.5828	2.2318	2.2429	3.3307	1.0993	3.3962	2.3337	3.2140	2.2218	3.2465	2.2389
C4	2.3725	1.5325	2.3286		1.3514	2.4928	2.8878	2.6786	3.3835	2.2476	3.3053	1.0921	2.1931	3.4641	3.8993	2.7055	3.2563
C5	2.3725	2.3286	1.5325	1.3514		2.8878	2.4928	2.6786	3.3835	3.3053	2.2476	2.1931	1.0921	3.8993	3.4641	3.2563	2.7055
C6	2.4140	1.5828	2.4663	2.4928	2.8878		1.5727	3.4298	2.6576	2.2677	3.4608	3.2326	3.8287	1.1025	2.2237	1.1003	2.2433
C7	2.4140	2.4663	1.5828	2.8878	2.4928	1.5727		3.4298	2.6576	3.4608	2.2677	3.8287	3.2326	2.2237	1.1025	2.2433	1.1003
H8	1.1007	2.2318	2.2318	2.6786	2.6786	3.4298	3.4298		1.8024	2.6874	2.6874	3.5678	3.5678	3.8598	3.8598	4.3216	4.3216
H9	1.1036	2.2429	2.2429	3.3835	3.3835	2.6576	2.6576	1.8024		2.7253	2.7253	4.3876	4.3876	2.6468	2.6468	3.7440	3.7440
H10	2.2844	1.0993	3.3307	2.2476	3.3053	2.2677	3.4608	2.6874	2.7253		4.3460	2.6768	4.3356	2.5379	4.0922	2.7391	4.2501
H11	2.2844	3.3307	1.0993	3.3053	2.2476	3.4608	2.2677	2.6874	2.7253	4.3460		4.3356	2.6768	4.0922	2.5379	4.2501	2.7391
H12	3.3968	2.3337	3.3962	1.0921	2.1931	3.2326	3.8287	3.5678	4.3876	2.6768	4.3356		2.6765	4.1762	4.8772	3.1223	4.0315
H13	3.3968	3.3962	2.3337	2.1931	1.0921	3.8287	3.2326	3.5678	4.3876	4.3356	2.6768	2.6765		4.8772	4.1762	4.0315	3.1223
H14	2.8339	2.2218	3.2140	3.4641	3.8993	1.1025	2.2237	3.8598	2.6468	2.5379	4.0922	4.1762	4.8772		2.3713	1.7781	2.9873
H15	2.8339	3.2140	2.2218	3.8993	3.4641	2.2237	1.1025	3.8598	2.6468	4.0922	2.5379	4.8772	4.1762	2.3713		2.9873	1.7781
H16	3.3876	2.2389	3.2465	2.7055	3.2563	1.1003	2.2433	4.3216	3.7440	2.7391	4.2501	3.1223	4.0315	1.7781	2.9873		2.4300
H17	3.3876	3.2465	2.2389	3.2563	2.7055	2.2433	1.1003	4.3216	3.7440	4.2501	2.7391	4.0315	3.1223	2.9873	1.7781	2.4300

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.173	C1	C2	C6	100.345
C1	C2	H10	117.319	C1	C3	C5	100.173
C1	C3	C7	100.345	C1	C3	H11	117.319
C2	C1	C3	93.571	C2	C1	H8	112.853
C2	C1	H9	113.575	C2	C4	C5	107.529
C2	C4	H12	124.683	C2	C6	C7	102.810
C2	C6	H14	110.384	C2	C6	H16	111.856
C3	C1	H8	112.853	C3	C1	H9	113.575
C3	C5	C4	107.529	C3	C5	H13	124.683
C3	C7	C6	102.810	C3	C7	H15	110.384
C3	C7	H17	111.856	C4	C2	C6	106.283
C4	C2	H10	116.333	C4	C5	H13	127.350
C5	C3	C7	106.283	C5	C3	H11	116.333
C5	C4	H12	127.350	C6	C2	H10	114.237
C6	C7	H15	111.233	C6	C7	H17	112.927
C7	C3	H11	114.237	C7	C6	H14	111.233
C7	C6	H16	112.927	H8	C1	H9	109.707
H14	C6	H16	107.642	H15	C7	H17	107.642

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.133
2	C	-0.085
3	C	-0.085
4	C	-0.033
5	C	-0.033
6	C	-0.141
7	C	-0.141
8	H	0.078
9	H	0.065
10	H	0.047
11	H	0.047
12	H	0.052
13	H	0.052
14	H	0.077
15	H	0.077
16	H	0.078
17	H	0.078

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

	x	y	z	Total
	0.086	-0.240	0.000	0.255
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.440	-0.306	0.000
y	-0.306	-44.581	0.000
z	0.000	0.000	-42.232

Traceless
	x	y	z
x	0.967	-0.306	0.000
y	-0.306	-2.245	0.000
z	0.000	0.000	1.278

Polar
3z²-r²	2.555
x²-y²	2.141
xy	-0.306
xz	0.000
yz	0.000

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

	x	y	z
x	10.008	-0.739	0.000
y	-0.739	9.320	0.000
z	0.000	0.000	10.764

<r²> (average value of r²) Å²

<r²>	167.672
(<r²>)^1/2	12.949

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: BLYP/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: BLYP/6-31G**

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)