CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.578581
Energy at 298.15K	-272.590600
HF Energy	-272.578581
Nuclear repulsion energy	306.313334

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3160	25.94
2	A'	3068	3068	34.24
3	A'	3065	3065	68.16
4	A'	3062	3062	14.84
5	A'	3009	3009	68.52
6	A'	2995	2995	52.71
7	A'	1589	1589	4.76
8	A'	1475	1475	0.32
9	A'	1450	1450	3.79
10	A'	1284	1284	0.64
11	A'	1264	1264	0.92
12	A'	1146	1146	0.18
13	A'	1112	1112	4.81
14	A'	1080	1080	1.34
15	A'	1007	1007	1.10
16	A'	954	954	0.48
17	A'	925	925	0.89
18	A'	887	887	0.82
19	A'	861	861	6.64
20	A'	803	803	0.42
21	A'	760	760	2.25
22	A'	697	697	46.04
23	A'	471	471	1.43
24	A'	374	374	3.46
25	A"	3134	3134	15.96
26	A"	3061	3061	92.80
27	A"	3048	3048	4.19
28	A"	2996	2996	35.15
29	A"	1451	1451	0.61
30	A"	1323	1323	7.96
31	A"	1256	1256	1.28
32	A"	1244	1244	0.51
33	A"	1229	1229	1.12
34	A"	1199	1199	0.45
35	A"	1145	1145	0.15
36	A"	1098	1098	0.31
37	A"	1018	1018	0.69
38	A"	935	935	0.00
39	A"	913	913	0.01
40	A"	883	883	5.49
41	A"	819	819	3.04
42	A"	782	782	1.76
43	A"	661	661	0.62
44	A"	474	474	0.18
45	A"	250	250	0.01

Unscaled Zero Point Vibrational Energy (zpe) 32707.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32707.9 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/aug-cc-pVDZ

A	B	C
0.12986	0.11346	0.09965

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.134	0.798	0.000
C2	0.224	0.253	1.132
C3	0.224	0.253	-1.132
C4	-1.130	0.787	0.676
C5	-1.130	0.787	-0.676
C6	0.224	-1.279	0.782
C7	0.224	-1.279	-0.782
H8	1.203	1.896	0.000
H9	2.144	0.354	0.000
H10	0.515	0.481	2.166
H11	0.515	0.481	-2.166
H12	-1.975	0.992	1.337
H13	-1.975	0.992	-1.337
H14	1.131	-1.761	1.181
H15	1.131	-1.761	-1.181
H16	-0.650	-1.794	1.208
H17	-0.650	-1.794	-1.208

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5513	1.5513	2.3626	2.3626	2.3987	2.3987	1.1005	1.1032	2.2752	2.2752	3.3902	3.3902	2.8181	2.8181	3.3702	3.3702
C2	1.5513		2.2640	1.5249	2.3207	1.5720	2.4516	2.2226	2.2312	1.0987	3.3192	2.3289	3.3881	2.2092	3.1985	2.2269	3.2295
C3	1.5513	2.2640		2.3207	1.5249	2.4516	1.5720	2.2226	2.2312	3.3192	1.0987	3.3881	2.3289	3.1985	2.2092	3.2295	2.2269
C4	2.3626	1.5249	2.3207		1.3517	2.4723	2.8680	2.6702	3.3707	2.2410	3.2983	1.0928	2.1931	3.4434	3.8796	2.6784	3.2311
C5	2.3626	2.3207	1.5249	1.3517		2.8680	2.4723	2.6702	3.3707	3.2983	2.2410	2.1931	1.0928	3.8796	3.4434	3.2311	2.6784
C6	2.3987	1.5720	2.4516	2.4723	2.8680		1.5632	3.4137	2.6392	2.2590	3.4462	3.2098	3.8057	1.1021	2.2155	1.1000	2.2331
C7	2.3987	2.4516	1.5720	2.8680	2.4723	1.5632		3.4137	2.6392	3.4462	2.2590	3.8057	3.2098	2.2155	1.1021	2.2331	1.1000
H8	1.1005	2.2226	2.2226	2.6702	2.6702	3.4137	3.4137		1.8065	2.6773	2.6773	3.5649	3.5649	3.8436	3.8436	4.3022	4.3022
H9	1.1032	2.2312	2.2312	3.3707	3.3707	2.6392	2.6392	1.8065		2.7133	2.7133	4.3775	4.3775	2.6256	2.6256	3.7253	3.7253
H10	2.2752	1.0987	3.3192	2.2410	3.2983	2.2590	3.4462	2.6773	2.7133		4.3329	2.6742	4.3290	2.5251	4.0761	2.7300	4.2335
H11	2.2752	3.3192	1.0987	3.2983	2.2410	3.4462	2.2590	2.6773	2.7133	4.3329		4.3290	2.6742	4.0761	2.5251	4.2335	2.7300
H12	3.3902	2.3289	3.3881	1.0928	2.1931	3.2098	3.8057	3.5649	4.3775	2.6742	4.3290		2.6746	4.1533	4.8548	3.0876	3.9995
H13	3.3902	3.3881	2.3289	2.1931	1.0928	3.8057	3.2098	3.5649	4.3775	4.3290	2.6742	2.6746		4.8548	4.1533	3.9995	3.0876
H14	2.8181	2.2092	3.1985	3.4434	3.8796	1.1021	2.2155	3.8436	2.6256	2.5251	4.0761	4.1533	4.8548		2.3629	1.7814	2.9804
H15	2.8181	3.1985	2.2092	3.8796	3.4434	2.2155	1.1021	3.8436	2.6256	4.0761	2.5251	4.8548	4.1533	2.3629		2.9804	1.7814
H16	3.3702	2.2269	3.2295	2.6784	3.2311	1.1000	2.2331	4.3022	3.7253	2.7300	4.2335	3.0876	3.9995	1.7814	2.9804		2.4162
H17	3.3702	3.2295	2.2269	3.2311	2.6784	2.2331	1.1000	4.3022	3.7253	4.2335	2.7300	3.9995	3.0876	2.9804	1.7814	2.4162

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.347	C1	C2	C6	100.348
C1	C2	H10	117.284	C1	C3	C5	100.347
C1	C3	C7	100.348	C1	C3	H11	117.284
C2	C1	C3	93.728	C2	C1	H8	112.787
C2	C1	H9	113.320	C2	C4	C5	107.405
C2	C4	H12	124.843	C2	C6	C7	102.881
C2	C6	H14	110.174	C2	C6	H16	111.691
C3	C1	H8	112.787	C3	C1	H9	113.320
C3	C5	C4	107.405	C3	C5	H13	124.843
C3	C7	C6	102.881	C3	C7	H15	110.174
C3	C7	H17	111.691	C4	C2	C6	105.932
C4	C2	H10	116.387	C4	C5	H13	127.248
C5	C3	C7	105.932	C5	C3	H11	116.387
C5	C4	H12	127.248	C6	C2	H10	114.360
C6	C7	H15	111.271	C6	C7	H17	112.816
C7	C3	H11	114.360	C7	C6	H14	111.271
C7	C6	H16	112.816	H8	C1	H9	110.119
H14	C6	H16	107.986	H15	C7	H17	107.986

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.127
2	C	0.771
3	C	0.771
4	C	0.508
5	C	0.508
6	C	0.761
7	C	0.761
8	H	-0.537
9	H	-0.433
10	H	-0.649
11	H	-0.649
12	H	-0.603
13	H	-0.603
14	H	-0.430
15	H	-0.430
16	H	-0.436
17	H	-0.436

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

	x	y	z	Total
	0.231	-0.332	0.000	0.405
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.163	-0.186	0.000
y	-0.186	-45.907	0.000
z	0.000	0.000	-42.724

Traceless
	x	y	z
x	1.152	-0.186	0.000
y	-0.186	-2.963	0.000
z	0.000	0.000	1.811

Polar
3z²-r²	3.621
x²-y²	2.744
xy	-0.186
xz	0.000
yz	0.000

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

	x	y	z
x	11.646	-0.615	0.000
y	-0.615	11.797	0.000
z	0.000	0.000	12.399

<r²> (average value of r²) Å²

<r²>	166.765
(<r²>)^1/2	12.914

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B97D3/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)