CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-272.727382
Energy at 298.15K	-272.739533
HF Energy	-272.727382
Nuclear repulsion energy	307.193453

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3097	24.07
2	A'	3122	2998	24.24
3	A'	3120	2996	62.83
4	A'	3116	2992	16.58
5	A'	3070	2949	55.57
6	A'	3057	2936	37.67
7	A'	1658	1592	1.22
8	A'	1544	1483	0.26
9	A'	1520	1460	1.60
10	A'	1347	1294	1.02
11	A'	1324	1271	0.26
12	A'	1205	1157	0.28
13	A'	1160	1114	4.28
14	A'	1125	1080	0.76
15	A'	1049	1007	1.21
16	A'	980	941	0.36
17	A'	951	914	0.69
18	A'	915	878	0.66
19	A'	887	852	5.32
20	A'	828	795	0.39
21	A'	778	747	2.46
22	A'	731	702	34.29
23	A'	481	462	0.74
24	A'	382	367	1.78
25	A"	3201	3073	11.57
26	A"	3115	2992	81.10
27	A"	3103	2980	4.24
28	A"	3058	2936	27.13
29	A"	1520	1460	0.27
30	A"	1383	1328	6.45
31	A"	1318	1266	0.90
32	A"	1304	1253	0.00
33	A"	1297	1245	0.48
34	A"	1250	1201	0.39
35	A"	1201	1153	0.19
36	A"	1150	1104	0.30
37	A"	1062	1019	1.02
38	A"	969	930	0.00
39	A"	951	913	0.97
40	A"	924	888	3.81
41	A"	843	809	1.94
42	A"	802	770	1.60
43	A"	677	650	0.58
44	A"	487	467	0.19
45	A"	257	246	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33721.4 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 32382.7 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 B3LYP/6-31G*

A	B	C
0.13096	0.11381	0.09994

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.132	0.792	0.000
C2	0.222	0.250	1.128
C3	0.222	0.250	-1.128
C4	-1.126	0.792	0.670
C5	-1.126	0.792	-0.670
C6	0.222	-1.279	0.781
C7	0.222	-1.279	-0.781
H8	1.207	1.884	0.000
H9	2.137	0.352	0.000
H10	0.510	0.477	2.158
H11	0.510	0.477	-2.158
H12	-1.960	1.012	1.329
H13	-1.960	1.012	-1.329
H14	1.122	-1.762	1.178
H15	1.122	-1.762	-1.178
H16	-0.644	-1.795	1.206
H17	-0.644	-1.795	-1.206

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5477	1.5477	2.3548	2.3548	2.3932	2.3932	1.0945	1.0974	2.2672	2.2672	3.3727	3.3727	2.8121	2.8121	3.3617	3.3617
C2	1.5477		2.2568	1.5228	2.3117	1.5682	2.4459	2.2166	2.2257	1.0930	3.3065	2.3200	3.3735	2.2046	3.1899	2.2218	3.2221
C3	1.5477	2.2568		2.3117	1.5228	2.4459	1.5682	2.2166	2.2257	3.3065	1.0930	3.3735	2.3200	3.1899	2.2046	3.2221	2.2218
C4	2.3548	1.5228	2.3117		1.3404	2.4734	2.8653	2.6608	3.3599	2.2333	3.2821	1.0859	2.1775	3.4399	3.8716	2.6853	3.2318
C5	2.3548	2.3117	1.5228	1.3404		2.8653	2.4734	2.6608	3.3599	3.2821	2.2333	2.1775	1.0859	3.8716	3.4399	3.2318	2.6853
C6	2.3932	1.5682	2.4459	2.4734	2.8653		1.5613	3.4036	2.6346	2.2508	3.4356	3.2114	3.8029	1.0962	2.2088	1.0941	2.2280
C7	2.3932	2.4459	1.5682	2.8653	2.4734	1.5613		3.4036	2.6346	3.4356	2.2508	3.8029	3.2114	2.2088	1.0962	2.2280	1.0941
H8	1.0945	2.2166	2.2166	2.6608	2.6608	3.4036	3.4036		1.7921	2.6678	2.6678	3.5432	3.5432	3.8319	3.8319	4.2911	4.2911
H9	1.0974	2.2257	2.2257	3.3599	3.3599	2.6346	2.6346	1.7921		2.7051	2.7051	4.3580	4.3580	2.6241	2.6241	3.7153	3.7153
H10	2.2672	1.0930	3.3065	2.2333	3.2821	2.2508	3.4356	2.6678	2.7051		4.3152	2.6603	4.3065	2.5199	4.0636	2.7207	4.2207
H11	2.2672	3.3065	1.0930	3.2821	2.2333	3.4356	2.2508	2.6678	2.7051	4.3152		4.3065	2.6603	4.0636	2.5199	4.2207	2.7207
H12	3.3727	2.3200	3.3735	1.0859	2.1775	3.2114	3.8029	3.5432	4.3580	2.6603	4.3065		2.6578	4.1499	4.8457	3.1026	4.0049
H13	3.3727	3.3735	2.3200	2.1775	1.0859	3.8029	3.2114	3.5432	4.3580	4.3065	2.6603	2.6578		4.8457	4.1499	4.0049	3.1026
H14	2.8121	2.2046	3.1899	3.4399	3.8716	1.0962	2.2088	3.8319	2.6241	2.5199	4.0636	4.1499	4.8457		2.3551	1.7673	2.9675
H15	2.8121	3.1899	2.2046	3.8716	3.4399	2.2088	1.0962	3.8319	2.6241	4.0636	2.5199	4.8457	4.1499	2.3551		2.9675	1.7673
H16	3.3617	2.2218	3.2221	2.6853	3.2318	1.0941	2.2280	4.2911	3.7153	2.7207	4.2207	3.1026	4.0049	1.7673	2.9675		2.4128
H17	3.3617	3.2221	2.2218	3.2318	2.6853	2.2280	1.0941	4.2911	3.7153	4.2207	2.7207	4.0049	3.1026	2.9675	1.7673	2.4128

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.150	C1	C2	C6	100.357
C1	C2	H10	117.271	C1	C3	C5	100.150
C1	C3	C7	100.357	C1	C3	H11	117.271
C2	C1	C3	93.617	C2	C1	H8	112.927
C2	C1	H9	113.490	C2	C4	C5	107.511
C2	C4	H12	124.735	C2	C6	C7	102.813
C2	C6	H14	110.421	C2	C6	H16	111.909
C3	C1	H8	112.927	C3	C1	H9	113.490
C3	C5	C4	107.511	C3	C5	H13	124.735
C3	C7	C6	102.813	C3	C7	H15	110.421
C3	C7	H17	111.909	C4	C2	C6	106.288
C4	C2	H10	116.291	C4	C5	H13	127.343
C5	C3	C7	106.288	C5	C3	H11	116.291
C5	C4	H12	127.343	C6	C2	H10	114.330
C6	C7	H15	111.228	C6	C7	H17	112.902
C7	C3	H11	114.330	C7	C6	H14	111.228
C7	C6	H16	112.902	H8	C1	H9	109.692
H14	C6	H16	107.584	H15	C7	H17	107.584

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.257
2	C	-0.146
3	C	-0.146
4	C	-0.105
5	C	-0.105
6	C	-0.263
7	C	-0.263
8	H	0.139
9	H	0.125
10	H	0.116
11	H	0.116
12	H	0.123
13	H	0.123
14	H	0.134
15	H	0.134
16	H	0.137
17	H	0.137

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

	x	y	z	Total
	0.059	-0.226	0.000	0.234
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.120	-0.366	0.000
y	-0.366	-44.498	0.000
z	0.000	0.000	-41.919

Traceless
	x	y	z
x	1.089	-0.366	0.000
y	-0.366	-2.478	0.000
z	0.000	0.000	1.389

Polar
3z²-r²	2.779
x²-y²	2.378
xy	-0.366
xz	0.000
yz	0.000

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

	x	y	z
x	9.591	-0.681	0.000
y	-0.681	8.925	0.000
z	0.000	0.000	10.399

<r²> (average value of r²) Å²

<r²>	165.423
(<r²>)^1/2	12.862

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3LYP/6-31G*

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: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)