CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-272.452149
Energy at 298.15K	-272.464363
HF Energy	-272.452149
Nuclear repulsion energy	308.987574

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3097	22.29
2	A'	3134	3004	12.70
3	A'	3132	3002	67.18
4	A'	3127	2997	20.98
5	A'	3078	2951	58.05
6	A'	3062	2935	42.39
7	A'	1663	1594	1.61
8	A'	1525	1462	1.61
9	A'	1497	1435	6.07
10	A'	1339	1283	0.82
11	A'	1324	1269	1.86
12	A'	1201	1151	0.34
13	A'	1159	1111	6.49
14	A'	1119	1073	1.58
15	A'	1048	1004	1.37
16	A'	992	951	0.64
17	A'	971	931	0.49
18	A'	933	894	1.14
19	A'	903	866	6.89
20	A'	827	792	0.77
21	A'	788	756	5.74
22	A'	730	700	47.40
23	A'	478	458	1.39
24	A'	379	364	3.21
25	A"	3204	3071	12.77
26	A"	3128	2998	79.30
27	A"	3113	2984	3.65
28	A"	3065	2938	29.81
29	A"	1499	1436	1.55
30	A"	1378	1320	11.19
31	A"	1317	1262	4.14
32	A"	1294	1240	0.18
33	A"	1285	1232	1.27
34	A"	1249	1197	0.61
35	A"	1206	1156	0.12
36	A"	1149	1101	0.46
37	A"	1059	1015	0.76
38	A"	975	935	0.01
39	A"	959	920	0.30
40	A"	935	896	5.02
41	A"	858	822	5.00
42	A"	814	780	1.85
43	A"	680	652	0.58
44	A"	489	469	0.15
45	A"	254	244	0.03

Unscaled Zero Point Vibrational Energy (zpe) 33774.1 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 32372.4 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 PBE1PBE/6-311G*

A	B	C
0.13222	0.11544	0.10140

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.122	0.791	0.000
C2	0.222	0.250	1.122
C3	0.222	0.250	-1.122
C4	-1.121	0.779	0.668
C5	-1.121	0.779	-0.668
C6	0.222	-1.267	0.775
C7	0.222	-1.267	-0.775
H8	1.192	1.882	0.000
H9	2.127	0.354	0.000
H10	0.512	0.479	2.149
H11	0.512	0.479	-2.149
H12	-1.960	0.987	1.324
H13	-1.960	0.987	-1.324
H14	1.121	-1.749	1.172
H15	1.121	-1.749	-1.172
H16	-0.641	-1.783	1.201
H17	-0.641	-1.783	-1.201

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5365	1.5365	2.3406	2.3406	2.3759	2.3759	1.0929	1.0959	2.2559	2.2559	3.3602	3.3602	2.7976	2.7976	3.3429	3.3429
C2	1.5365		2.2442	1.5138	2.2998	1.5566	2.4291	2.2044	2.2131	1.0913	3.2920	2.3125	3.3598	2.1928	3.1733	2.2101	3.2058
C3	1.5365	2.2442		2.2998	1.5138	2.4291	1.5566	2.2044	2.2131	3.2920	1.0913	3.3598	2.3125	3.1733	2.1928	3.2058	2.2101
C4	2.3406	1.5138	2.2998		1.3358	2.4503	2.8415	2.6477	3.3434	2.2249	3.2699	1.0849	2.1710	3.4170	3.8480	2.6605	3.2075
C5	2.3406	2.2998	1.5138	1.3358		2.8415	2.4503	2.6477	3.3434	3.2699	2.2249	2.1710	1.0849	3.8480	3.4170	3.2075	2.6605
C6	2.3759	1.5566	2.4291	2.4503	2.8415		1.5497	3.3843	2.6184	2.2410	3.4181	3.1855	3.7749	1.0946	2.1980	1.0925	2.2175
C7	2.3759	2.4291	1.5566	2.8415	2.4503	1.5497		3.3843	2.6184	3.4181	2.2410	3.7749	3.1855	2.1980	1.0946	2.2175	1.0925
H8	1.0929	2.2044	2.2044	2.6477	2.6477	3.3843	3.3843		1.7912	2.6548	2.6548	3.5335	3.5335	3.8160	3.8160	4.2695	4.2695
H9	1.0959	2.2131	2.2131	3.3434	3.3434	2.6184	2.6184	1.7912		2.6916	2.6916	4.3427	4.3427	2.6096	2.6096	3.6975	3.6975
H10	2.2559	1.0913	3.2920	2.2249	3.2699	2.2410	3.4181	2.6548	2.6916		4.2985	2.6551	4.2928	2.5085	4.0460	2.7098	4.2038
H11	2.2559	3.2920	1.0913	3.2699	2.2249	3.4181	2.2410	2.6548	2.6916	4.2985		4.2928	2.6551	4.0460	2.5085	4.2038	2.7098
H12	3.3602	2.3125	3.3598	1.0849	2.1710	3.1855	3.7749	3.5335	4.3427	2.6551	4.2928		2.6471	4.1239	4.8180	3.0705	3.9735
H13	3.3602	3.3598	2.3125	2.1710	1.0849	3.7749	3.1855	3.5335	4.3427	4.2928	2.6551	2.6471		4.8180	4.1239	3.9735	3.0705
H14	2.7976	2.1928	3.1733	3.4170	3.8480	1.0946	2.1980	3.8160	2.6096	2.5085	4.0460	4.1239	4.8180		2.3445	1.7628	2.9565
H15	2.7976	3.1733	2.1928	3.8480	3.4170	2.1980	1.0946	3.8160	2.6096	4.0460	2.5085	4.8180	4.1239	2.3445		2.9565	1.7628
H16	3.3429	2.2101	3.2058	2.6605	3.2075	1.0925	2.2175	4.2695	3.6975	2.7098	4.2038	3.0705	3.9735	1.7628	2.9565		2.4030
H17	3.3429	3.2058	2.2101	3.2075	2.6605	2.2175	1.0925	4.2695	3.6975	4.2038	2.7098	3.9735	3.0705	2.9565	1.7628	2.4030

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.234	C1	C2	C6	100.374
C1	C2	H10	117.284	C1	C3	C5	100.234
C1	C3	C7	100.374	C1	C3	H11	117.284
C2	C1	C3	93.825	C2	C1	H8	112.855
C2	C1	H9	113.374	C2	C4	C5	107.460
C2	C4	H12	124.899	C2	C6	C7	102.890
C2	C6	H14	110.391	C2	C6	H16	111.895
C3	C1	H8	112.855	C3	C1	H9	113.374
C3	C5	C4	107.460	C3	C5	H13	124.899
C3	C7	C6	102.890	C3	C7	H15	110.391
C3	C7	H17	111.895	C4	C2	C6	105.882
C4	C2	H10	116.375	C4	C5	H13	127.179
C5	C3	C7	105.882	C5	C3	H11	116.375
C5	C4	H12	127.179	C6	C2	H10	114.487
C6	C7	H15	111.287	C6	C7	H17	112.988
C7	C3	H11	114.487	C7	C6	H14	111.287
C7	C6	H16	112.988	H8	C1	H9	109.845
H14	C6	H16	107.416	H15	C7	H17	107.416

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.393
2	C	-0.319
3	C	-0.319
4	C	-0.148
5	C	-0.148
6	C	-0.418
7	C	-0.418
8	H	0.232
9	H	0.219
10	H	0.205
11	H	0.205
12	H	0.195
13	H	0.195
14	H	0.228
15	H	0.228
16	H	0.229
17	H	0.229

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

	x	y	z	Total
	0.114	-0.290	0.000	0.311
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.298	-0.396	0.000
y	-0.396	-45.298	0.000
z	0.000	0.000	-42.066

Traceless
	x	y	z
x	1.384	-0.396	0.000
y	-0.396	-3.117	0.000
z	0.000	0.000	1.732

Polar
3z²-r²	3.465
x²-y²	3.001
xy	-0.396
xz	0.000
yz	0.000

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

	x	y	z
x	10.075	-0.590	0.000
y	-0.590	9.773	0.000
z	0.000	0.000	10.929

<r²> (average value of r²) Å²

<r²>	163.962
(<r²>)^1/2	12.805

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: PBE1PBE/6-311G*

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: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)