CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-269.369086
Energy at 298.15K	-269.381750
HF Energy	-269.369086
Nuclear repulsion energy	307.791076

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3411	3079	17.31
2	A'	3308	2986	10.95
3	A'	3293	2973	43.31
4	A'	3288	2968	31.45
5	A'	3239	2924	48.72
6	A'	3228	2914	33.09
7	A'	1784	1610	0.52
8	A'	1670	1507	1.59
9	A'	1643	1483	3.26
10	A'	1461	1319	0.69
11	A'	1428	1289	1.42
12	A'	1314	1186	1.01
13	A'	1278	1153	7.02
14	A'	1233	1113	0.64
15	A'	1132	1022	3.52
16	A'	1038	937	2.45
17	A'	998	901	6.11
18	A'	960	866	3.74
19	A'	932	841	11.54
20	A'	880	795	1.25
21	A'	841	759	44.19
22	A'	831	750	6.29
23	A'	515	465	1.39
24	A'	430	388	3.02
25	A"	3380	3051	6.35
26	A"	3302	2980	60.92
27	A"	3270	2951	2.36
28	A"	3222	2908	27.25
29	A"	1648	1488	1.68
30	A"	1493	1348	15.49
31	A"	1450	1309	0.31
32	A"	1435	1295	0.89
33	A"	1421	1283	2.84
34	A"	1372	1238	0.72
35	A"	1307	1180	0.06
36	A"	1260	1137	1.00
37	A"	1169	1055	2.11
38	A"	1119	1010	0.75
39	A"	1049	946	0.01
40	A"	980	884	0.48
41	A"	894	807	1.37
42	A"	856	773	5.04
43	A"	741	669	0.32
44	A"	530	478	0.12
45	A"	276	249	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36153.9 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 32632.5 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 HF/3-21G*

A	B	C
0.13081	0.11408	0.10045

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.135	0.798	0.000
C2	0.225	0.252	1.133
C3	0.225	0.252	-1.133
C4	-1.133	0.777	0.661
C5	-1.133	0.777	-0.661
C6	0.225	-1.277	0.785
C7	0.225	-1.277	-0.785
H8	1.196	1.878	0.000
H9	2.125	0.358	0.000
H10	0.503	0.485	2.148
H11	0.503	0.485	-2.148
H12	-1.949	1.016	1.310
H13	-1.949	1.016	-1.310
H14	1.118	-1.753	1.170
H15	1.118	-1.753	-1.170
H16	-0.640	-1.778	1.196
H17	-0.640	-1.778	-1.196

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5523	1.5523	2.3631	2.3631	2.3980	2.3980	1.0812	1.0834	2.2606	2.2606	3.3586	3.3586	2.8067	2.8067	3.3496	3.3496
C2	1.5523		2.2652	1.5303	2.3104	1.5682	2.4525	2.2060	2.2149	1.0777	3.3001	2.3114	3.3584	2.1956	3.1816	2.2079	3.2084
C3	1.5523	2.2652		2.3104	1.5303	2.4525	1.5682	2.2060	2.2149	3.3001	1.0777	3.3584	2.3114	3.1816	2.1956	3.2084	2.2079
C4	2.3631	1.5303	2.3104		1.3226	2.4655	2.8557	2.6591	3.3513	2.2296	3.2637	1.0698	2.1473	3.4248	3.8504	2.6569	3.1974
C5	2.3631	2.3104	1.5303	1.3226		2.8557	2.4655	2.6591	3.3513	3.2637	2.2296	2.1473	1.0698	3.8504	3.4248	3.1974	2.6569
C6	2.3980	1.5682	2.4525	2.4655	2.8557		1.5697	3.3925	2.6268	2.2442	3.4320	3.2034	3.7916	1.0833	2.2018	1.0809	2.2189
C7	2.3980	2.4525	1.5682	2.8557	2.4655	1.5697		3.3925	2.6268	3.4320	2.2442	3.7916	3.2034	2.2018	1.0833	2.2189	1.0809
H8	1.0812	2.2060	2.2060	2.6591	2.6591	3.3925	3.3925		1.7817	2.6519	2.6519	3.5140	3.5140	3.8153	3.8153	4.2619	4.2619
H9	1.0834	2.2149	2.2149	3.3513	3.3513	2.6268	2.6268	1.7817		2.6945	2.6945	4.3305	4.3305	2.6152	2.6152	3.6932	3.6932
H10	2.2606	1.0777	3.3001	2.2296	3.2637	2.2442	3.4320	2.6519	2.6945		4.2951	2.6451	4.2724	2.5179	4.0489	2.7075	4.1959
H11	2.2606	3.3001	1.0777	3.2637	2.2296	3.4320	2.2442	2.6519	2.6945	4.2951		4.2724	2.6451	4.0489	2.5179	4.1959	2.7075
H12	3.3586	2.3114	3.3584	1.0698	2.1473	3.2034	3.7916	3.5140	4.3305	2.6451	4.2724		2.6207	4.1350	4.8201	3.0882	3.9757
H13	3.3586	3.3584	2.3114	2.1473	1.0698	3.7916	3.2034	3.5140	4.3305	4.2724	2.6451	2.6207		4.8201	4.1350	3.9757	3.0882
H14	2.8067	2.1956	3.1816	3.4248	3.8504	1.0833	2.2018	3.8153	2.6152	2.5179	4.0489	4.1350	4.8201		2.3408	1.7586	2.9483
H15	2.8067	3.1816	2.1956	3.8504	3.4248	2.2018	1.0833	3.8153	2.6152	4.0489	2.5179	4.8201	4.1350	2.3408		2.9483	1.7586
H16	3.3496	2.2079	3.2084	2.6569	3.1974	1.0809	2.2189	4.2619	3.6932	2.7075	4.1959	3.0882	3.9757	1.7586	2.9483		2.3923
H17	3.3496	3.2084	2.2079	3.1974	2.6569	2.2189	1.0809	4.2619	3.6932	4.1959	2.7075	3.9757	3.0882	2.9483	1.7586	2.3923

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.092	C1	C2	C6	100.432
C1	C2	H10	117.395	C1	C3	C5	100.092
C1	C3	C7	100.432	C1	C3	H11	117.395
C2	C1	C3	93.708	C2	C1	H8	112.560
C2	C1	H9	113.144	C2	C4	C5	107.936
C2	C4	H12	124.529	C2	C6	C7	102.811
C2	C6	H14	110.464	C2	C6	H16	111.585
C3	C1	H8	112.560	C3	C1	H9	113.144
C3	C5	C4	107.936	C3	C5	H13	124.529
C3	C7	C6	102.811	C3	C7	H15	110.464
C3	C7	H17	111.585	C4	C2	C6	105.436
C4	C2	H10	116.426	C4	C5	H13	127.350
C5	C3	C7	105.436	C5	C3	H11	116.426
C5	C4	H12	127.350	C6	C2	H10	114.767
C6	C7	H15	110.848	C6	C7	H17	112.365
C7	C3	H11	114.767	C7	C6	H14	110.848
C7	C6	H16	112.365	H8	C1	H9	110.792
H14	C6	H16	108.700	H15	C7	H17	108.700

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.308
2	C	-0.387
3	C	-0.387
4	C	-0.168
5	C	-0.168
6	C	-0.359
7	C	-0.359
8	H	0.220
9	H	0.201
10	H	0.210
11	H	0.210
12	H	0.226
13	H	0.226
14	H	0.209
15	H	0.209
16	H	0.214
17	H	0.214

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

	x	y	z	Total
	0.052	-0.217	0.000	0.223
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.925	-0.509	0.000
y	-0.509	-45.902	0.000
z	0.000	0.000	-42.572

Traceless
	x	y	z
x	1.312	-0.509	0.000
y	-0.509	-3.153	0.000
z	0.000	0.000	1.841

Polar
3z²-r²	3.682
x²-y²	2.977
xy	-0.509
xz	0.000
yz	0.000

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

	x	y	z
x	8.697	-0.587	0.000
y	-0.587	8.015	0.000
z	0.000	0.000	9.844

<r²> (average value of r²) Å²

<r²>	165.433
(<r²>)^1/2	12.862

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: HF/3-21G*

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: HF/3-21G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)