CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-272.588698
Energy at 298.15K	-272.600862
HF Energy	-272.588698
Nuclear repulsion energy	309.416459

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3093	20.64
2	A'	3158	2998	28.44
3	A'	3156	2996	46.25
4	A'	3152	2992	12.36
5	A'	3102	2944	50.59
6	A'	3086	2929	36.30
7	A'	1688	1602	1.28
8	A'	1541	1462	0.67
9	A'	1513	1436	2.66
10	A'	1351	1283	0.52
11	A'	1336	1268	0.76
12	A'	1211	1150	0.28
13	A'	1164	1105	5.18
14	A'	1128	1071	0.99
15	A'	1052	999	1.38
16	A'	997	947	0.28
17	A'	978	928	0.31
18	A'	938	890	0.95
19	A'	908	862	4.80
20	A'	828	786	0.76
21	A'	786	746	6.33
22	A'	735	698	35.27
23	A'	472	448	0.76
24	A'	373	354	1.84
25	A"	3233	3069	9.88
26	A"	3151	2991	70.47
27	A"	3140	2981	3.29
28	A"	3090	2933	25.98
29	A"	1514	1438	0.64
30	A"	1393	1322	7.55
31	A"	1326	1259	2.36
32	A"	1302	1236	0.14
33	A"	1295	1230	0.48
34	A"	1254	1191	0.48
35	A"	1215	1154	0.15
36	A"	1153	1095	0.30
37	A"	1061	1007	0.83
38	A"	980	931	0.00
39	A"	967	918	0.19
40	A"	942	894	4.94
41	A"	863	819	3.53
42	A"	811	770	1.27
43	A"	674	640	0.55
44	A"	483	458	0.18
45	A"	245	233	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34000.7 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 32276.9 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 B1B95/6-31G*

A	B	C
0.13263	0.11577	0.10167

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.121	0.789	0.000
C2	0.222	0.250	1.120
C3	0.222	0.250	-1.120
C4	-1.119	0.779	0.668
C5	-1.119	0.779	-0.668
C6	0.222	-1.265	0.774
C7	0.222	-1.265	-0.774
H8	1.191	1.879	0.000
H9	2.124	0.349	0.000
H10	0.512	0.478	2.146
H11	0.512	0.478	-2.146
H12	-1.956	0.987	1.324
H13	-1.956	0.987	-1.324
H14	1.121	-1.747	1.169
H15	1.121	-1.747	-1.169
H16	-0.642	-1.780	1.200
H17	-0.642	-1.780	-1.200

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5339	1.5339	2.3372	2.3372	2.3722	2.3722	1.0922	1.0951	2.2525	2.2525	3.3552	3.3552	2.7924	2.7924	3.3382	3.3382
C2	1.5339		2.2400	1.5108	2.2966	1.5545	2.4254	2.2017	2.2093	1.0904	3.2869	2.3079	3.3557	2.1903	3.1679	2.2072	3.2009
C3	1.5339	2.2400		2.2966	1.5108	2.4254	1.5545	2.2017	2.2093	3.2869	1.0904	3.3557	2.3079	3.1679	2.1903	3.2009	2.2072
C4	2.3372	1.5108	2.2966		1.3356	2.4472	2.8382	2.6443	3.3385	2.2216	3.2662	1.0837	2.1708	3.4128	3.8432	2.6566	3.2034
C5	2.3372	2.2966	1.5108	1.3356		2.8382	2.4472	2.6443	3.3385	3.2662	2.2216	2.1708	1.0837	3.8432	3.4128	3.2034	2.6566
C6	2.3722	1.5545	2.4254	2.4472	2.8382		1.5474	3.3801	2.6121	2.2376	3.4130	3.1809	3.7705	1.0936	2.1941	1.0916	2.2145
C7	2.3722	2.4254	1.5545	2.8382	2.4472	1.5474		3.3801	2.6121	3.4130	2.2376	3.7705	3.1809	2.1941	1.0936	2.2145	1.0916
H8	1.0922	2.2017	2.2017	2.6443	2.6443	3.3801	3.3801		1.7915	2.6515	2.6515	3.5287	3.5287	3.8103	3.8103	4.2642	4.2642
H9	1.0951	2.2093	2.2093	3.3385	3.3385	2.6121	2.6121	1.7915		2.6872	2.6872	4.3361	4.3361	2.6014	2.6014	3.6904	3.6904
H10	2.2525	1.0904	3.2869	2.2216	3.2662	2.2376	3.4130	2.6515	2.6872		4.2924	2.6499	4.2886	2.5050	4.0388	2.7061	4.1978
H11	2.2525	3.2869	1.0904	3.2662	2.2216	3.4130	2.2376	2.6515	2.6872	4.2924		4.2886	2.6499	4.0388	2.5050	4.1978	2.7061
H12	3.3552	2.3079	3.3557	1.0837	2.1708	3.1809	3.7705	3.5287	4.3361	2.6499	4.2886		2.6490	4.1184	4.8120	3.0654	3.9689
H13	3.3552	3.3557	2.3079	2.1708	1.0837	3.7705	3.1809	3.5287	4.3361	4.2886	2.6499	2.6490		4.8120	4.1184	3.9689	3.0654
H14	2.7924	2.1903	3.1679	3.4128	3.8432	1.0936	2.1941	3.8103	2.6014	2.5050	4.0388	4.1184	4.8120		2.3383	1.7629	2.9526
H15	2.7924	3.1679	2.1903	3.8432	3.4128	2.1941	1.0936	3.8103	2.6014	4.0388	2.5050	4.8120	4.1184	2.3383		2.9526	1.7629
H16	3.3382	2.2072	3.2009	2.6566	3.2034	1.0916	2.2145	4.2642	3.6904	2.7061	4.1978	3.0654	3.9689	1.7629	2.9526		2.3992
H17	3.3382	3.2009	2.2072	3.2034	2.6566	2.2145	1.0916	4.2642	3.6904	4.1978	2.7061	3.9689	3.0654	2.9526	1.7629	2.3992

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.281	C1	C2	C6	100.366
C1	C2	H10	117.257	C1	C3	C5	100.281
C1	C3	C7	100.366	C1	C3	H11	117.257
C2	C1	C3	93.800	C2	C1	H8	112.858
C2	C1	H9	113.302	C2	C4	C5	107.418
C2	C4	H12	124.820	C2	C6	C7	102.874
C2	C6	H14	110.400	C2	C6	H16	111.862
C3	C1	H8	112.858	C3	C1	H9	113.302
C3	C5	C4	107.418	C3	C5	H13	124.820
C3	C7	C6	102.874	C3	C7	H15	110.400
C3	C7	H17	111.862	C4	C2	C6	105.939
C4	C2	H10	116.384	C4	C5	H13	127.299
C5	C3	C7	105.939	C5	C3	H11	116.384
C5	C4	H12	127.299	C6	C2	H10	114.423
C6	C7	H15	111.199	C6	C7	H17	112.967
C7	C3	H11	114.423	C7	C6	H14	111.199
C7	C6	H16	112.967	H8	C1	H9	109.977
H14	C6	H16	107.555	H15	C7	H17	107.555

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.292
2	C	-0.209
3	C	-0.209
4	C	-0.120
5	C	-0.120
6	C	-0.304
7	C	-0.304
8	H	0.167
9	H	0.151
10	H	0.149
11	H	0.149
12	H	0.149
13	H	0.149
14	H	0.159
15	H	0.159
16	H	0.162
17	H	0.162

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

	x	y	z	Total
	0.072	-0.256	0.000	0.266
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.655	-0.363	0.000
y	-0.363	-44.215	0.000
z	0.000	0.000	-41.450

Traceless
	x	y	z
x	1.177	-0.363	0.000
y	-0.363	-2.663	0.000
z	0.000	0.000	1.486

Polar
3z²-r²	2.971
x²-y²	2.560
xy	-0.363
xz	0.000
yz	0.000

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

	x	y	z
x	9.520	-0.660	0.000
y	-0.660	8.859	0.000
z	0.000	0.000	10.306

<r²> (average value of r²) Å²

<r²>	163.085
(<r²>)^1/2	12.770

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)