CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-270.885247
Energy at 298.15K	-270.897289
HF Energy	-270.885247
Nuclear repulsion energy	304.975984

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3142	16.34
2	A'	3083	3055	8.11
3	A'	3077	3049	33.63
4	A'	3072	3044	19.70
5	A'	3012	2985	37.31
6	A'	3001	2974	27.05
7	A'	1584	1570	0.72
8	A'	1507	1494	1.78
9	A'	1475	1462	5.46
10	A'	1300	1289	0.96
11	A'	1275	1263	1.44
12	A'	1162	1151	0.83
13	A'	1146	1136	7.96
14	A'	1104	1094	0.94
15	A'	1020	1010	2.21
16	A'	963	954	0.48
17	A'	922	913	2.22
18	A'	891	882	0.77
19	A'	868	860	8.12
20	A'	808	801	1.24
21	A'	767	760	3.11
22	A'	711	705	48.67
23	A'	460	456	1.69
24	A'	379	376	3.52
25	A"	3142	3113	6.76
26	A"	3077	3049	47.03
27	A"	3055	3028	1.87
28	A"	2999	2971	20.94
29	A"	1488	1474	2.34
30	A"	1333	1321	13.69
31	A"	1280	1268	1.20
32	A"	1278	1266	0.01
33	A"	1262	1250	3.60
34	A"	1222	1211	0.95
35	A"	1153	1143	0.33
36	A"	1129	1119	0.25
37	A"	1036	1027	0.76
38	A"	960	951	0.01
39	A"	928	920	1.54
40	A"	903	894	2.35
41	A"	826	819	3.62
42	A"	789	782	2.02
43	A"	671	665	0.33
44	A"	479	474	0.17
45	A"	240	238	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33003.0 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 32702.7 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 PBEPBE/3-21G

A	B	C
0.12791	0.11272	0.09919

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.139	0.814	0.000
C2	0.229	0.260	1.142
C3	0.229	0.260	-1.142
C4	-1.142	0.772	0.676
C5	-1.142	0.772	-0.676
C6	0.229	-1.281	0.788
C7	0.229	-1.281	-0.788
H8	1.182	1.915	0.000
H9	2.151	0.370	0.000
H10	0.518	0.493	2.176
H11	0.518	0.493	-2.176
H12	-1.984	0.973	1.340
H13	-1.984	0.973	-1.340
H14	1.142	-1.762	1.180
H15	1.142	-1.762	-1.180
H16	-0.654	-1.788	1.209
H17	-0.654	-1.788	-1.209

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5624	1.5624	2.3797	2.3797	2.4162	2.4162	1.1023	1.1048	2.2855	2.2855	3.4026	3.4026	2.8335	2.8335	3.3834	3.3834
C2	1.5624		2.2846	1.5356	2.3340	1.5810	2.4695	2.2259	2.2388	1.0984	3.3389	2.3335	3.4010	2.2190	3.2120	2.2309	3.2405
C3	1.5624	2.2846		2.3340	1.5356	2.4695	1.5810	2.2259	2.2388	3.3389	1.0984	3.4010	2.3335	3.2120	2.2190	3.2405	2.2309
C4	2.3797	1.5356	2.3340		1.3524	2.4709	2.8698	2.6768	3.3855	2.2541	3.3116	1.0911	2.1941	3.4486	3.8840	2.6598	3.2163
C5	2.3797	2.3340	1.5356	1.3524		2.8698	2.4709	2.6768	3.3855	3.3116	2.2541	2.1941	1.0911	3.8840	3.4486	3.2163	2.6598
C6	2.4162	1.5810	2.4695	2.4709	2.8698		1.5753	3.4272	2.6535	2.2716	3.4663	3.2066	3.8083	1.1046	2.2223	1.1018	2.2412
C7	2.4162	2.4695	1.5810	2.8698	2.4709	1.5753		3.4272	2.6535	3.4663	2.2716	3.8083	3.2066	2.2223	1.1046	2.2412	1.1018
H8	1.1023	2.2259	2.2259	2.6768	2.6768	3.4272	3.4272		1.8240	2.6827	2.6827	3.5651	3.5651	3.8624	3.8624	4.3067	4.3067
H9	1.1048	2.2388	2.2388	3.3855	3.3855	2.6535	2.6535	1.8240		2.7234	2.7234	4.3886	4.3886	2.6375	2.6375	3.7400	3.7400
H10	2.2855	1.0984	3.3389	2.2541	3.3116	2.2716	3.4663	2.6827	2.7234		4.3518	2.6814	4.3417	2.5435	4.0917	2.7411	4.2469
H11	2.2855	3.3389	1.0984	3.3116	2.2541	3.4663	2.2716	2.6827	2.7234	4.3518		4.3417	2.6814	4.0917	2.5435	4.2469	2.7411
H12	3.4026	2.3335	3.4010	1.0911	2.1941	3.2066	3.8083	3.5651	4.3886	2.6814	4.3417		2.6794	4.1571	4.8586	3.0673	3.9858
H13	3.4026	3.4010	2.3335	2.1941	1.0911	3.8083	3.2066	3.5651	4.3886	4.3417	2.6814	2.6794		4.8586	4.1571	3.9858	3.0673
H14	2.8335	2.2190	3.2120	3.4486	3.8840	1.1046	2.2223	3.8624	2.6375	2.5435	4.0917	4.1571	4.8586		2.3606	1.7969	2.9894
H15	2.8335	3.2120	2.2190	3.8840	3.4486	2.2223	1.1046	3.8624	2.6375	4.0917	2.5435	4.8586	4.1571	2.3606		2.9894	1.7969
H16	3.3834	2.2309	3.2405	2.6598	3.2163	1.1018	2.2412	4.3067	3.7400	2.7411	4.2469	3.0673	3.9858	1.7969	2.9894		2.4179
H17	3.3834	3.2405	2.2309	3.2163	2.6598	2.2412	1.1018	4.3067	3.7400	4.2469	2.7411	3.9858	3.0673	2.9894	1.7969	2.4179

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.370	C1	C2	C6	100.464
C1	C2	H10	117.327	C1	C3	C5	100.370
C1	C3	C7	100.464	C1	C3	H11	117.327
C2	C1	C3	93.960	C2	C1	H8	112.147
C2	C1	H9	113.030	C2	C4	C5	107.669
C2	C4	H12	124.477	C2	C6	C7	102.963
C2	C6	H14	110.162	C2	C6	H16	111.258
C3	C1	H8	112.147	C3	C1	H9	113.030
C3	C5	C4	107.669	C3	C5	H13	124.477
C3	C7	C6	102.963	C3	C7	H15	110.162
C3	C7	H17	111.258	C4	C2	C6	104.890
C4	C2	H10	116.712	C4	C5	H13	127.452
C5	C3	C7	104.890	C5	C3	H11	116.712
C5	C4	H12	127.452	C6	C2	H10	114.741
C6	C7	H15	110.821	C6	C7	H17	112.481
C7	C3	H11	114.741	C7	C6	H14	110.821
C7	C6	H16	112.481	H8	C1	H9	111.468
H14	C6	H16	109.053	H15	C7	H17	109.053

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.312
2	C	-0.347
3	C	-0.347
4	C	-0.123
5	C	-0.123
6	C	-0.354
7	C	-0.354
8	H	0.212
9	H	0.193
10	H	0.185
11	H	0.185
12	H	0.183
13	H	0.183
14	H	0.203
15	H	0.203
16	H	0.206
17	H	0.206

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

	x	y	z	Total
	0.102	-0.329	0.000	0.344
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.981	-0.394	0.000
y	-0.394	-44.989	0.000
z	0.000	0.000	-41.781

Traceless
	x	y	z
x	1.404	-0.394	0.000
y	-0.394	-3.108	0.000
z	0.000	0.000	1.704

Polar
3z²-r²	3.409
x²-y²	3.008
xy	-0.394
xz	0.000
yz	0.000

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

	x	y	z
x	9.327	-0.698	0.000
y	-0.698	8.537	0.000
z	0.000	0.000	10.071

<r²> (average value of r²) Å²

<r²>	167.169
(<r²>)^1/2	12.929

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: PBEPBE/3-21G

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: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)