CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-272.353451
Energy at 298.15K	-272.365404
HF Energy	-272.353451
Nuclear repulsion energy	306.465709

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3104	23.08
2	A'	3060	3009	34.51
3	A'	3057	3007	42.16
4	A'	3052	3002	10.87
5	A'	3004	2954	49.41
6	A'	2990	2940	36.41
7	A'	1607	1581	1.43
8	A'	1489	1465	0.44
9	A'	1464	1440	2.62
10	A'	1299	1277	0.72
11	A'	1282	1261	0.56
12	A'	1160	1141	0.15
13	A'	1124	1105	5.47
14	A'	1088	1070	0.94
15	A'	1017	1000	1.28
16	A'	964	948	0.19
17	A'	937	921	0.48
18	A'	902	887	0.68
19	A'	873	858	5.45
20	A'	803	790	0.70
21	A'	759	746	3.09
22	A'	702	690	36.06
23	A'	464	457	0.92
24	A'	365	359	2.04
25	A"	3131	3080	11.25
26	A"	3051	3001	71.12
27	A"	3042	2992	3.79
28	A"	2992	2943	25.19
29	A"	1467	1443	0.53
30	A"	1338	1315	6.85
31	A"	1272	1251	1.53
32	A"	1254	1233	0.23
33	A"	1246	1225	0.44
34	A"	1207	1187	0.53
35	A"	1160	1141	0.20
36	A"	1113	1095	0.22
37	A"	1026	1009	0.74
38	A"	945	930	0.03
39	A"	924	909	0.04
40	A"	890	875	5.42
41	A"	829	815	2.86
42	A"	783	770	1.54
43	A"	657	646	0.61
44	A"	472	464	0.24
45	A"	247	243	0.01

Unscaled Zero Point Vibrational Energy (zpe) 32832.2 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 32290.4 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 PBEPBEultrafine/6-31G*

A	B	C
0.13010	0.11360	0.09974

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.131	0.797	0.000
C2	0.223	0.253	1.131
C3	0.223	0.253	-1.131
C4	-1.128	0.788	0.675
C5	-1.128	0.788	-0.675
C6	0.223	-1.279	0.781
C7	0.223	-1.279	-0.781
H8	1.201	1.897	0.000
H9	2.145	0.355	0.000
H10	0.516	0.481	2.167
H11	0.516	0.481	-2.167
H12	-1.973	0.992	1.339
H13	-1.973	0.992	-1.339
H14	1.131	-1.763	1.181
H15	1.131	-1.763	-1.181
H16	-0.649	-1.797	1.212
H17	-0.649	-1.797	-1.212

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5489	1.5489	2.3583	2.3583	2.3961	2.3961	1.1028	1.1058	2.2748	2.2748	3.3869	3.3869	2.8192	2.8192	3.3713	3.3713
C2	1.5489		2.2610	1.5227	2.3177	1.5709	2.4492	2.2223	2.2325	1.1012	3.3185	2.3267	3.3866	2.2119	3.1989	2.2292	3.2325
C3	1.5489	2.2610		2.3177	1.5227	2.4492	1.5709	2.2223	2.2325	3.3185	1.1012	3.3866	2.3267	3.1989	2.2119	3.2325	2.2292
C4	2.3583	1.5227	2.3177		1.3504	2.4709	2.8661	2.6669	3.3702	2.2411	3.2978	1.0941	2.1941	3.4448	3.8803	2.6828	3.2358
C5	2.3583	2.3177	1.5227	1.3504		2.8661	2.4709	2.6669	3.3702	3.2978	2.2411	2.1941	1.0941	3.8803	3.4448	3.2358	2.6828
C6	2.3961	1.5709	2.4492	2.4709	2.8661		1.5617	3.4135	2.6411	2.2594	3.4458	3.2079	3.8044	1.1045	2.2156	1.1023	2.2360
C7	2.3961	2.4492	1.5709	2.8661	2.4709	1.5617		3.4135	2.6411	3.4458	2.2594	3.8044	3.2079	2.2156	1.1045	2.2360	1.1023
H8	1.1028	2.2223	2.2223	2.6669	2.6669	3.4135	3.4135		1.8081	2.6778	2.6778	3.5623	3.5623	3.8470	3.8470	4.3057	4.3057
H9	1.1058	2.2325	2.2325	3.3702	3.3702	2.6411	2.6411	1.8081		2.7143	2.7143	4.3775	4.3775	2.6292	2.6292	3.7297	3.7297
H10	2.2748	1.1012	3.3185	2.2411	3.2978	2.2594	3.4458	2.6778	2.7143		4.3342	2.6726	4.3303	2.5277	4.0776	2.7315	4.2385
H11	2.2748	3.3185	1.1012	3.2978	2.2411	3.4458	2.2594	2.6778	2.7143	4.3342		4.3303	2.6726	4.0776	2.5277	4.2385	2.7315
H12	3.3869	2.3267	3.3866	1.0941	2.1941	3.2079	3.8044	3.5623	4.3775	2.6726	4.3303		2.6783	4.1538	4.8560	3.0900	4.0049
H13	3.3869	3.3866	2.3267	2.1941	1.0941	3.8044	3.2079	3.5623	4.3775	4.3303	2.6726	2.6783		4.8560	4.1538	4.0049	3.0900
H14	2.8192	2.2119	3.1989	3.4448	3.8803	1.1045	2.2156	3.8470	2.6292	2.5277	4.0776	4.1538	4.8560		2.3621	1.7808	2.9826
H15	2.8192	3.1989	2.2119	3.8803	3.4448	2.2156	1.1045	3.8470	2.6292	4.0776	2.5277	4.8560	4.1538	2.3621		2.9826	1.7808
H16	3.3713	2.2292	3.2325	2.6828	3.2358	1.1023	2.2360	4.3057	3.7297	2.7315	4.2385	3.0900	4.0049	1.7808	2.9826		2.4235
H17	3.3713	3.2325	2.2292	3.2358	2.6828	2.2360	1.1023	4.3057	3.7297	4.2385	2.7315	4.0049	3.0900	2.9826	1.7808	2.4235

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.306	C1	C2	C6	100.356
C1	C2	H10	117.273	C1	C3	C5	100.306
C1	C3	C7	100.356	C1	C3	H11	117.273
C2	C1	C3	93.757	C2	C1	H8	112.791
C2	C1	H9	113.438	C2	C4	C5	107.398
C2	C4	H12	124.724	C2	C6	C7	102.861
C2	C6	H14	110.315	C2	C6	H16	111.813
C3	C1	H8	112.791	C3	C1	H9	113.438
C3	C5	C4	107.398	C3	C5	H13	124.724
C3	C7	C6	102.861	C3	C7	H15	110.315
C3	C7	H17	111.813	C4	C2	C6	106.007
C4	C2	H10	116.407	C4	C5	H13	127.362
C5	C3	C7	106.007	C5	C3	H11	116.407
C5	C4	H12	127.362	C6	C2	H10	114.317
C6	C7	H15	111.243	C6	C7	H17	113.011
C7	C3	H11	114.317	C7	C6	H14	111.243
C7	C6	H16	113.011	H8	C1	H9	109.895
H14	C6	H16	107.607	H15	C7	H17	107.607

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.279
2	C	-0.178
3	C	-0.178
4	C	-0.103
5	C	-0.103
6	C	-0.289
7	C	-0.289
8	H	0.155
9	H	0.140
10	H	0.130
11	H	0.130
12	H	0.131
13	H	0.131
14	H	0.150
15	H	0.150
16	H	0.152
17	H	0.152

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

	x	y	z	Total
	0.091	-0.282	0.000	0.296
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.923	-0.342	0.000
y	-0.342	-44.430	0.000
z	0.000	0.000	-41.762

Traceless
	x	y	z
x	1.174	-0.342	0.000
y	-0.342	-2.588	0.000
z	0.000	0.000	1.414

Polar
3z²-r²	2.829
x²-y²	2.508
xy	-0.342
xz	0.000
yz	0.000

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

	x	y	z
x	9.892	-0.724	0.000
y	-0.724	9.200	0.000
z	0.000	0.000	10.614

<r²> (average value of r²) Å²

<r²>	165.885
(<r²>)^1/2	12.880

All results from a given calculation for C₇H₁₀ (Norbornene)

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

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)