CCCBDB calculation results Page

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

Energy calculated at B97D3/STO-3G

	hartrees
Energy at 0K	-269.364281
Energy at 298.15K	-269.376044
HF Energy	-269.364281
Nuclear repulsion energy	303.032745

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 B97D3/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3421	3421	0.27
2	A'	3404	3404	7.19
3	A'	3397	3397	5.95
4	A'	3347	3347	1.49
5	A'	3279	3279	5.87
6	A'	3275	3275	4.71
7	A'	1735	1735	0.21
8	A'	1649	1649	0.00
9	A'	1624	1624	0.01
10	A'	1423	1423	3.68
11	A'	1389	1389	0.48
12	A'	1278	1278	0.73
13	A'	1206	1206	2.27
14	A'	1160	1160	0.47
15	A'	1108	1108	1.18
16	A'	1035	1035	0.45
17	A'	1007	1007	0.06
18	A'	965	965	0.62
19	A'	938	938	1.58
20	A'	864	864	1.15
21	A'	809	809	1.44
22	A'	739	739	19.00
23	A'	477	477	1.14
24	A'	393	393	1.06
25	A"	3389	3389	0.04
26	A"	3385	3385	5.04
27	A"	3343	3343	9.39
28	A"	3273	3273	4.36
29	A"	1633	1633	0.01
30	A"	1451	1451	5.20
31	A"	1402	1402	0.13
32	A"	1360	1360	0.01
33	A"	1345	1345	0.36
34	A"	1319	1319	0.00
35	A"	1273	1273	0.01
36	A"	1195	1195	0.10
37	A"	1112	1112	0.49
38	A"	1025	1025	0.06
39	A"	996	996	0.14
40	A"	952	952	1.37
41	A"	892	892	0.80
42	A"	841	841	0.78
43	A"	693	693	0.17
44	A"	498	498	0.12
45	A"	255	255	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35776.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 35776.4 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 B97D3/STO-3G

A	B	C
0.12756	0.11055	0.09723

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

Geometric Data calculated at B97D3/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.150	0.803	0.000
C2	0.225	0.250	1.144
C3	0.225	0.250	-1.144
C4	-1.144	0.803	0.676
C5	-1.144	0.803	-0.676
C6	0.225	-1.298	0.790
C7	0.225	-1.298	-0.790
H8	1.221	1.909	0.000
H9	2.165	0.356	0.000
H10	0.515	0.480	2.189
H11	0.515	0.480	-2.189
H12	-1.978	1.046	1.354
H13	-1.978	1.046	-1.354
H14	1.138	-1.784	1.188
H15	1.138	-1.784	-1.188
H16	-0.658	-1.815	1.211
H17	-0.658	-1.815	-1.211

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5719	1.5719	2.3921	2.3921	2.4277	2.4277	1.1076	1.1087	2.3024	2.3024	3.4177	3.4177	2.8475	2.8475	3.4051	3.4051
C2	1.5719		2.2889	1.5496	2.3440	1.5882	2.4775	2.2475	2.2543	1.1085	3.3543	2.3524	3.4249	2.2306	3.2271	2.2474	3.2553
C3	1.5719	2.2889		2.3440	1.5496	2.4775	1.5882	2.2475	2.2543	3.3543	1.1085	3.4249	2.3524	3.2271	2.2306	3.2553	2.2474
C4	2.3921	1.5496	2.3440		1.3513	2.5104	2.9046	2.6973	3.4068	2.2694	3.3267	1.1019	2.2074	3.4881	3.9215	2.7158	3.2634
C5	2.3921	2.3440	1.5496	1.3513		2.9046	2.5104	2.6973	3.4068	3.3267	2.2694	2.2074	1.1019	3.9215	3.4881	3.2634	2.7158
C6	2.4277	1.5882	2.4775	2.5104	2.9046		1.5795	3.4491	2.6682	2.2812	3.4814	3.2661	3.8656	1.1085	2.2320	1.1075	2.2480
C7	2.4277	2.4775	1.5882	2.9046	2.5104	1.5795		3.4491	2.6682	3.4814	2.2812	3.8656	3.2661	2.2320	1.1085	2.2480	1.1075
H8	1.1076	2.2475	2.2475	2.6973	2.6973	3.4491	3.4491		1.8170	2.7078	2.7078	3.5798	3.5798	3.8803	3.8803	4.3435	4.3435
H9	1.1087	2.2543	2.2543	3.4068	3.4068	2.6682	2.6682	1.8170		2.7440	2.7440	4.4130	4.4130	2.6544	2.6544	3.7617	3.7617
H10	2.3024	1.1085	3.3543	2.2694	3.3267	2.2812	3.4814	2.7078	2.7440		4.3787	2.6903	4.3694	2.5532	4.1137	2.7570	4.2674
H11	2.3024	3.3543	1.1085	3.3267	2.2694	3.4814	2.2812	2.7078	2.7440	4.3787		4.3694	2.6903	4.1137	2.5532	4.2674	2.7570
H12	3.4177	2.3524	3.4249	1.1019	2.2074	3.2661	3.8656	3.5798	4.4130	2.6903	4.3694		2.7071	4.2133	4.9177	3.1537	4.0626
H13	3.4177	3.4249	2.3524	2.2074	1.1019	3.8656	3.2661	3.5798	4.4130	4.3694	2.6903	2.7071		4.9177	4.2133	4.0626	3.1537
H14	2.8475	2.2306	3.2271	3.4881	3.9215	1.1085	2.2320	3.8803	2.6544	2.5532	4.1137	4.2133	4.9177		2.3760	1.7972	2.9978
H15	2.8475	3.2271	2.2306	3.9215	3.4881	2.2320	1.1085	3.8803	2.6544	4.1137	2.5532	4.9177	4.2133	2.3760		2.9978	1.7972
H16	3.4051	2.2474	3.2553	2.7158	3.2634	1.1075	2.2480	4.3435	3.7617	2.7570	4.2674	3.1537	4.0626	1.7972	2.9978		2.4230
H17	3.4051	3.2553	2.2474	3.2634	2.7158	2.2480	1.1075	4.3435	3.7617	4.2674	2.7570	4.0626	3.1537	2.9978	1.7972	2.4230

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.045	C1	C2	C6	100.389
C1	C2	H10	117.357	C1	C3	C5	100.045
C1	C3	C7	100.389	C1	C3	H11	117.357
C2	C1	C3	93.447	C2	C1	H8	112.877
C2	C1	H9	113.349	C2	C4	C5	107.608
C2	C4	H12	124.167	C2	C6	C7	102.904
C2	C6	H14	110.346	C2	C6	H16	111.722
C3	C1	H8	112.877	C3	C1	H9	113.349
C3	C5	C4	107.608	C3	C5	H13	124.167
C3	C7	C6	102.904	C3	C7	H15	110.346
C3	C7	H17	111.722	C4	C2	C6	106.259
C4	C2	H10	116.259	C4	C5	H13	127.964
C5	C3	C7	106.259	C5	C3	H11	116.259
C5	C4	H12	127.964	C6	C2	H10	114.365
C6	C7	H15	111.054	C6	C7	H17	112.382
C7	C3	H11	114.365	C7	C6	H14	111.054
C7	C6	H16	112.382	H8	C1	H9	110.133
H14	C6	H16	108.391	H15	C7	H17	108.391

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.122
2	C	-0.056
3	C	-0.056
4	C	-0.089
5	C	-0.089
6	C	-0.130
7	C	-0.130
8	H	0.069
9	H	0.064
10	H	0.067
11	H	0.067
12	H	0.070
13	H	0.070
14	H	0.066
15	H	0.066
16	H	0.067
17	H	0.067

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

	x	y	z	Total
	0.157	-0.233	0.000	0.280
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.751	-0.275	0.000
y	-0.275	-41.353	0.000
z	0.000	0.000	-39.821

Traceless
	x	y	z
x	0.836	-0.275	0.000
y	-0.275	-1.567	0.000
z	0.000	0.000	0.732

Polar
3z²-r²	1.463
x²-y²	1.602
xy	-0.275
xz	0.000
yz	0.000

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

	x	y	z
x	5.488	-0.567	0.000
y	-0.567	4.811	0.000
z	0.000	0.000	6.180

<r²> (average value of r²) Å²

<r²>	167.679
(<r²>)^1/2	12.949

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B97D3/STO-3G

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: B97D3/STO-3G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)