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	-272.466292
Energy at 298.15K	-272.478513
HF Energy	-272.466292
Nuclear repulsion energy	308.991273

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	3099	16.25
2	A'	3131	3004	13.75
3	A'	3129	3002	56.47
4	A'	3125	2998	15.43
5	A'	3075	2950	50.79
6	A'	3060	2936	38.29
7	A'	1659	1592	1.58
8	A'	1509	1448	1.57
9	A'	1482	1422	6.25
10	A'	1330	1276	0.84
11	A'	1317	1264	1.89
12	A'	1194	1146	0.32
13	A'	1150	1103	6.28
14	A'	1114	1069	1.57
15	A'	1042	1000	1.47
16	A'	989	949	0.55
17	A'	967	928	0.53
18	A'	931	893	1.02
19	A'	900	863	6.96
20	A'	821	788	0.81
21	A'	787	755	6.49
22	A'	733	703	44.04
23	A'	476	456	1.23
24	A'	379	364	2.74
25	A"	3205	3074	8.21
26	A"	3126	2999	68.35
27	A"	3112	2985	3.08
28	A"	3063	2939	27.07
29	A"	1483	1422	1.51
30	A"	1370	1314	11.06
31	A"	1308	1255	3.96
32	A"	1285	1233	0.20
33	A"	1278	1226	1.09
34	A"	1239	1189	0.57
35	A"	1201	1152	0.15
36	A"	1142	1095	0.43
37	A"	1053	1010	0.74
38	A"	973	934	0.00
39	A"	965	926	1.00
40	A"	938	900	3.95
41	A"	855	821	4.94
42	A"	812	779	1.72
43	A"	679	651	0.60
44	A"	488	468	0.15
45	A"	252	242	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33678.4 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 32311.1 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
0.13224	0.11541	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	0.223	0.250	1.122
C3	0.223	0.250	-1.122
C4	-1.121	0.779	0.668
C5	-1.121	0.779	-0.668
C6	0.223	-1.268	0.775
C7	0.223	-1.268	-0.775
H8	1.189	1.882	0.000
H9	2.127	0.353	0.000
H10	0.510	0.479	2.149
H11	0.510	0.479	-2.149
H12	-1.959	0.990	1.323
H13	-1.959	0.990	-1.323
H14	1.122	-1.749	1.171
H15	1.122	-1.749	-1.171
H16	-0.642	-1.782	1.201
H17	-0.642	-1.782	-1.201

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5366	1.5366	2.3411	2.3411	2.3771	2.3771	1.0927	1.0955	2.2560	2.2560	3.3591	3.3591	2.7970	2.7970	3.3431	3.3431
C2	1.5366		2.2435	1.5138	2.2996	1.5570	2.4294	2.2035	2.2123	1.0908	3.2911	2.3120	3.3591	2.1926	3.1720	2.2096	3.2048
C3	1.5366	2.2435		2.2996	1.5138	2.4294	1.5570	2.2035	2.2123	3.2911	1.0908	3.3591	2.3120	3.1720	2.1926	3.2048	2.2096
C4	2.3411	1.5138	2.2996		1.3357	2.4507	2.8419	2.6460	3.3431	2.2238	3.2689	1.0841	2.1704	3.4169	3.8475	2.6590	3.2060
C5	2.3411	2.2996	1.5138	1.3357		2.8419	2.4507	2.6460	3.3431	3.2689	2.2238	2.1704	1.0841	3.8475	3.4169	3.2060	2.6590
C6	2.3771	1.5570	2.4294	2.4507	2.8419		1.5501	3.3846	2.6180	2.2407	3.4179	3.1869	3.7761	1.0943	2.1972	1.0923	2.2172
C7	2.3771	2.4294	1.5570	2.8419	2.4507	1.5501		3.3846	2.6180	3.4179	2.2407	3.7761	3.1869	2.1972	1.0943	2.2172	1.0923
H8	1.0927	2.2035	2.2035	2.6460	2.6460	3.3846	3.3846		1.7933	2.6546	2.6546	3.5291	3.5291	3.8154	3.8154	4.2683	4.2683
H9	1.0955	2.2123	2.2123	3.3431	3.3431	2.6180	2.6180	1.7933		2.6917	2.6917	4.3411	4.3411	2.6073	2.6073	3.6967	3.6967
H10	2.2560	1.0908	3.2911	2.2238	3.2689	2.2407	3.4179	2.6546	2.6917		4.2975	2.6529	4.2910	2.5085	4.0444	2.7086	4.2022
H11	2.2560	3.2911	1.0908	3.2689	2.2238	3.4179	2.2407	2.6546	2.6917	4.2975		4.2910	2.6529	4.0444	2.5085	4.2022	2.7086
H12	3.3591	2.3120	3.3591	1.0841	2.1704	3.1869	3.7761	3.5291	4.3411	2.6529	4.2910		2.6468	4.1251	4.8182	3.0712	3.9736
H13	3.3591	3.3591	2.3120	2.1704	1.0841	3.7761	3.1869	3.5291	4.3411	4.2910	2.6529	2.6468		4.8182	4.1251	3.9736	3.0712
H14	2.7970	2.1926	3.1720	3.4169	3.8475	1.0943	2.1972	3.8154	2.6073	2.5085	4.0444	4.1251	4.8182		2.3419	1.7649	2.9563
H15	2.7970	3.1720	2.1926	3.8475	3.4169	2.1972	1.0943	3.8154	2.6073	4.0444	2.5085	4.8182	4.1251	2.3419		2.9563	1.7649
H16	3.3431	2.2096	3.2048	2.6590	3.2060	1.0923	2.2172	4.2683	3.6967	2.7086	4.2022	3.0712	3.9736	1.7649	2.9563		2.4018
H17	3.3431	3.2048	2.2096	3.2060	2.6590	2.2172	1.0923	4.2683	3.6967	4.2022	2.7086	3.9736	3.0712	2.9563	1.7649	2.4018

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.254	C1	C2	C6	100.417
C1	C2	H10	117.322	C1	C3	C5	100.254
C1	C3	C7	100.417	C1	C3	H11	117.322
C2	C1	C3	93.778	C2	C1	H8	112.786
C2	C1	H9	113.325	C2	C4	C5	107.449
C2	C4	H12	124.913	C2	C6	C7	102.867
C2	C6	H14	110.358	C2	C6	H16	111.835
C3	C1	H8	112.786	C3	C1	H9	113.325
C3	C5	C4	107.449	C3	C5	H13	124.913
C3	C7	C6	102.867	C3	C7	H15	110.358
C3	C7	H17	111.835	C4	C2	C6	105.882
C4	C2	H10	116.314	C4	C5	H13	127.207
C5	C3	C7	105.882	C5	C3	H11	116.314
C5	C4	H12	127.207	C6	C2	H10	114.462
C6	C7	H15	111.210	C6	C7	H17	112.948
C7	C3	H11	114.462	C7	C6	H14	111.210
C7	C6	H16	112.948	H8	C1	H9	110.073
H14	C6	H16	107.632	H15	C7	H17	107.632

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.179
2	C	-0.254
3	C	-0.254
4	C	-0.065
5	C	-0.065
6	C	-0.208
7	C	-0.208
8	H	0.137
9	H	0.128
10	H	0.118
11	H	0.118
12	H	0.098
13	H	0.098
14	H	0.135
15	H	0.135
16	H	0.133
17	H	0.133

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

	x	y	z	Total
	0.130	-0.289	0.000	0.317
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.332	-0.371	0.000
y	-0.371	-45.140	0.000
z	0.000	0.000	-42.037

Traceless
	x	y	z
x	1.257	-0.371	0.000
y	-0.371	-2.955	0.000
z	0.000	0.000	1.698

Polar
3z²-r²	3.397
x²-y²	2.808
xy	-0.371
xz	0.000
yz	0.000

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

	x	y	z
x	10.168	-0.589	0.000
y	-0.589	9.880	0.000
z	0.000	0.000	11.034

<r²> (average value of r²) Å²

<r²>	163.922
(<r²>)^1/2	12.803

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)