CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311G*

	hartrees
Energy at 0K	-272.600599
Energy at 298.15K	-272.612627
HF Energy	-272.600599
Nuclear repulsion energy	306.905881

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 B97D3/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3146	36.08
2	A'	3055	3055	14.44
3	A'	3054	3054	90.92
4	A'	3048	3048	31.65
5	A'	3001	3001	74.50
6	A'	2986	2986	54.53
7	A'	1597	1597	2.02
8	A'	1500	1500	0.57
9	A'	1474	1474	3.95
10	A'	1303	1303	0.55
11	A'	1279	1279	0.86
12	A'	1164	1164	0.22
13	A'	1131	1131	5.57
14	A'	1093	1093	1.22
15	A'	1021	1021	1.12
16	A'	959	959	0.43
17	A'	925	925	1.03
18	A'	890	890	1.07
19	A'	864	864	6.53
20	A'	810	810	0.61
21	A'	764	764	1.64
22	A'	698	698	46.64
23	A'	473	473	1.31
24	A'	375	375	3.59
25	A"	3119	3119	22.66
26	A"	3050	3050	104.68
27	A"	3034	3034	5.52
28	A"	2987	2987	36.42
29	A"	1475	1475	0.75
30	A"	1337	1337	9.08
31	A"	1275	1275	1.47
32	A"	1263	1263	0.10
33	A"	1253	1253	1.22
34	A"	1217	1217	0.59
35	A"	1160	1160	0.17
36	A"	1121	1121	0.32
37	A"	1035	1035	0.83
38	A"	947	947	0.00
39	A"	916	916	0.10
40	A"	886	886	5.90
41	A"	823	823	2.82
42	A"	788	788	1.96
43	A"	667	667	0.61
44	A"	479	479	0.18
45	A"	252	252	0.01

Unscaled Zero Point Vibrational Energy (zpe) 32846.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32846.3 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 B97D3/6-311G*

A	B	C
0.13040	0.11377	0.09997

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

Geometric Data calculated at B97D3/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.133	0.796	0.000
C2	0.223	0.253	1.130
C3	0.223	0.253	-1.130
C4	-1.128	0.787	0.673
C5	-1.128	0.787	-0.673
C6	0.223	-1.278	0.781
C7	0.223	-1.278	-0.781
H8	1.204	1.890	0.000
H9	2.139	0.355	0.000
H10	0.513	0.481	2.161
H11	0.513	0.481	-2.161
H12	-1.970	0.989	1.332
H13	-1.970	0.989	-1.332
H14	1.125	-1.760	1.180
H15	1.125	-1.760	-1.180
H16	-0.646	-1.792	1.207
H17	-0.646	-1.792	-1.207

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5490	1.5490	2.3585	2.3585	2.3952	2.3952	1.0962	1.0991	2.2698	2.2698	3.3821	3.3821	2.8150	2.8150	3.3637	3.3637
C2	1.5490		2.2605	1.5233	2.3154	1.5703	2.4485	2.2176	2.2272	1.0947	3.3117	2.3223	3.3786	2.2064	3.1940	2.2229	3.2246
C3	1.5490	2.2605		2.3154	1.5233	2.4485	1.5703	2.2176	2.2272	3.3117	1.0947	3.3786	2.3223	3.1940	2.2064	3.2246	2.2229
C4	2.3585	1.5233	2.3154		1.3451	2.4703	2.8640	2.6654	3.3639	2.2365	3.2886	1.0885	2.1836	3.4384	3.8725	2.6776	3.2275
C5	2.3585	2.3154	1.5233	1.3451		2.8640	2.4703	2.6654	3.3639	3.2886	2.2365	2.1836	1.0885	3.8725	3.4384	3.2275	2.6776
C6	2.3952	1.5703	2.4485	2.4703	2.8640		1.5612	3.4066	2.6362	2.2547	3.4396	3.2022	3.7965	1.0980	2.2111	1.0956	2.2292
C7	2.3952	2.4485	1.5703	2.8640	2.4703	1.5612		3.4066	2.6362	3.4396	2.2547	3.7965	3.2022	2.2111	1.0980	2.2292	1.0956
H8	1.0962	2.2176	2.2176	2.6654	2.6654	3.4066	3.4066		1.7973	2.6702	2.6702	3.5579	3.5579	3.8365	3.8365	4.2930	4.2930
H9	1.0991	2.2272	2.2272	3.3639	3.3639	2.6362	2.6362	1.7973		2.7074	2.7074	4.3664	4.3664	2.6259	2.6259	3.7180	3.7180
H10	2.2698	1.0947	3.3117	2.2365	3.2886	2.2547	3.4396	2.6702	2.7074		4.3217	2.6667	4.3156	2.5220	4.0690	2.7237	4.2251
H11	2.2698	3.3117	1.0947	3.2886	2.2365	3.4396	2.2547	2.6702	2.7074	4.3217		4.3156	2.6667	4.0690	2.5220	4.2251	2.7237
H12	3.3821	2.3223	3.3786	1.0885	2.1836	3.2022	3.7965	3.5579	4.3664	2.6667	4.3156		2.6641	4.1427	4.8423	3.0828	3.9918
H13	3.3821	3.3786	2.3223	2.1836	1.0885	3.7965	3.2022	3.5579	4.3664	4.3156	2.6667	2.6641		4.8423	4.1427	3.9918	3.0828
H14	2.8150	2.2064	3.1940	3.4384	3.8725	1.0980	2.2111	3.8365	2.6259	2.5220	4.0690	4.1427	4.8423		2.3594	1.7713	2.9721
H15	2.8150	3.1940	2.2064	3.8725	3.4384	2.2111	1.0980	3.8365	2.6259	4.0690	2.5220	4.8423	4.1427	2.3594		2.9721	1.7713
H16	3.3637	2.2229	3.2246	2.6776	3.2275	1.0956	2.2292	4.2930	3.7180	2.7237	4.2251	3.0828	3.9918	1.7713	2.9721		2.4141
H17	3.3637	3.2246	2.2229	3.2275	2.6776	2.2292	1.0956	4.2930	3.7180	4.2251	2.7237	3.9918	3.0828	2.9721	1.7713	2.4141

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.288	C1	C2	C6	100.325
C1	C2	H10	117.281	C1	C3	C5	100.288
C1	C3	C7	100.325	C1	C3	H11	117.281
C2	C1	C3	93.718	C2	C1	H8	112.819
C2	C1	H9	113.418	C2	C4	C5	107.486
C2	C4	H12	124.693	C2	C6	C7	102.864
C2	C6	H14	110.310	C2	C6	H16	111.749
C3	C1	H8	112.819	C3	C1	H9	113.418
C3	C5	C4	107.486	C3	C5	H13	124.693
C3	C7	C6	102.864	C3	C7	H15	110.310
C3	C7	H17	111.749	C4	C2	C6	105.964
C4	C2	H10	116.404	C4	C5	H13	127.293
C5	C3	C7	105.964	C5	C3	H11	116.404
C5	C4	H12	127.293	C6	C2	H10	114.386
C6	C7	H15	111.315	C6	C7	H17	112.905
C7	C3	H11	114.386	C7	C6	H14	111.315
C7	C6	H16	112.905	H8	C1	H9	109.910
H14	C6	H16	107.702	H15	C7	H17	107.702

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.362
2	C	-0.235
3	C	-0.235
4	C	-0.144
5	C	-0.144
6	C	-0.379
7	C	-0.379
8	H	0.202
9	H	0.190
10	H	0.175
11	H	0.175
12	H	0.168
13	H	0.168
14	H	0.199
15	H	0.199
16	H	0.201
17	H	0.201

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

	x	y	z	Total
	0.118	-0.289	0.000	0.312
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.561	-0.341	0.000
y	-0.341	-45.477	0.000
z	0.000	0.000	-42.373

Traceless
	x	y	z
x	1.364	-0.341	0.000
y	-0.341	-3.010	0.000
z	0.000	0.000	1.646

Polar
3z²-r²	3.292
x²-y²	2.916
xy	-0.341
xz	0.000
yz	0.000

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

	x	y	z
x	10.469	-0.644	0.000
y	-0.644	10.145	0.000
z	0.000	0.000	11.279

<r²> (average value of r²) Å²

<r²>	165.982
(<r²>)^1/2	12.883

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B97D3/6-311G*

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: B97D3/6-311G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)