CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-272.402916
Energy at 298.15K	-272.415111
HF Energy	-272.402916
Nuclear repulsion energy	308.653245

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3093	18.92
2	A'	3153	2997	25.65
3	A'	3151	2995	47.54
4	A'	3147	2991	10.41
5	A'	3096	2942	48.24
6	A'	3082	2929	35.12
7	A'	1680	1596	1.15
8	A'	1540	1463	0.82
9	A'	1512	1437	3.17
10	A'	1351	1284	0.46
11	A'	1335	1269	0.94
12	A'	1212	1152	0.31
13	A'	1164	1106	5.67
14	A'	1127	1071	1.10
15	A'	1055	1002	1.41
16	A'	997	947	0.36
17	A'	977	928	0.33
18	A'	938	891	0.89
19	A'	908	862	5.60
20	A'	831	790	0.75
21	A'	789	750	5.31
22	A'	735	699	37.96
23	A'	479	455	0.97
24	A'	379	361	2.20
25	A"	3230	3069	8.96
26	A"	3146	2990	67.94
27	A"	3135	2979	3.02
28	A"	3084	2931	25.50
29	A"	1513	1438	0.80
30	A"	1390	1321	8.48
31	A"	1326	1260	2.77
32	A"	1302	1237	0.12
33	A"	1295	1231	0.58
34	A"	1254	1192	0.49
35	A"	1215	1154	0.16
36	A"	1153	1096	0.35
37	A"	1063	1010	0.85
38	A"	980	931	0.00
39	A"	965	917	0.14
40	A"	940	894	5.07
41	A"	861	818	3.71
42	A"	814	773	1.64
43	A"	680	646	0.56
44	A"	488	464	0.20
45	A"	253	241	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33988.4 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 32299.1 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 PBE1PBE/6-31G*

A	B	C
0.13204	0.11517	0.10112

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.123	0.790	0.000
C2	0.222	0.250	1.123
C3	0.222	0.250	-1.123
C4	-1.122	0.782	0.669
C5	-1.122	0.782	-0.669
C6	0.222	-1.269	0.776
C7	0.222	-1.269	-0.776
H8	1.193	1.883	0.000
H9	2.130	0.352	0.000
H10	0.513	0.478	2.151
H11	0.513	0.478	-2.151
H12	-1.959	0.993	1.327
H13	-1.959	0.993	-1.327
H14	1.123	-1.751	1.172
H15	1.123	-1.751	-1.172
H16	-0.643	-1.785	1.203
H17	-0.643	-1.785	-1.203

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5378	1.5378	2.3425	2.3425	2.3782	2.3782	1.0946	1.0975	2.2579	2.2579	3.3622	3.3622	2.7992	2.7992	3.3465	3.3465
C2	1.5378		2.2451	1.5148	2.3021	1.5580	2.4312	2.2067	2.2156	1.0929	3.2945	2.3134	3.3634	2.1951	3.1754	2.2124	3.2085
C3	1.5378	2.2451		2.3021	1.5148	2.4312	1.5580	2.2067	2.2156	3.2945	1.0929	3.3634	2.3134	3.1754	2.1951	3.2085	2.2124
C4	2.3425	1.5148	2.3021		1.3385	2.4546	2.8464	2.6487	3.3470	2.2268	3.2737	1.0859	2.1755	3.4221	3.8535	2.6652	3.2129
C5	2.3425	2.3021	1.5148	1.3385		2.8464	2.4546	2.6487	3.3470	3.2737	2.2268	2.1755	1.0859	3.8535	3.4221	3.2129	2.6652
C6	2.3782	1.5580	2.4312	2.4546	2.8464		1.5514	3.3881	2.6209	2.2426	3.4211	3.1904	3.7812	1.0962	2.1999	1.0941	2.2200
C7	2.3782	2.4312	1.5580	2.8464	2.4546	1.5514		3.3881	2.6209	3.4211	2.2426	3.7812	3.1904	2.1999	1.0962	2.2200	1.0941
H8	1.0946	2.2067	2.2067	2.6487	2.6487	3.3881	3.3881		1.7944	2.6578	2.6578	3.5341	3.5341	3.8193	3.8193	4.2743	4.2743
H9	1.0975	2.2156	2.2156	3.3470	3.3470	2.6209	2.6209	1.7944		2.6941	2.6941	4.3462	4.3462	2.6101	2.6101	3.7016	3.7016
H10	2.2579	1.0929	3.2945	2.2268	3.2737	2.2426	3.4211	2.6578	2.6941		4.3023	2.6556	4.2982	2.5102	4.0484	2.7123	4.2076
H11	2.2579	3.2945	1.0929	3.2737	2.2268	3.4211	2.2426	2.6578	2.6941	4.3023		4.2982	2.6556	4.0484	2.5102	4.2076	2.7123
H12	3.3622	2.3134	3.3634	1.0859	2.1755	3.1904	3.7812	3.5341	4.3462	2.6556	4.2982		2.6550	4.1297	4.8249	3.0760	3.9809
H13	3.3622	3.3634	2.3134	2.1755	1.0859	3.7812	3.1904	3.5341	4.3462	4.2982	2.6556	2.6550		4.8249	4.1297	3.9809	3.0760
H14	2.7992	2.1951	3.1754	3.4221	3.8535	1.0962	2.1999	3.8193	2.6101	2.5102	4.0484	4.1297	4.8249		2.3448	1.7670	2.9600
H15	2.7992	3.1754	2.1951	3.8535	3.4221	2.1999	1.0962	3.8193	2.6101	4.0484	2.5102	4.8249	4.1297	2.3448		2.9600	1.7670
H16	3.3465	2.2124	3.2085	2.6652	3.2129	1.0941	2.2200	4.2743	3.7016	2.7123	4.2076	3.0760	3.9809	1.7670	2.9600		2.4051
H17	3.3465	3.2085	2.2124	3.2129	2.6652	2.2200	1.0941	4.2743	3.7016	4.2076	2.7123	3.9809	3.0760	2.9600	1.7670	2.4051

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.238	C1	C2	C6	100.387
C1	C2	H10	117.246	C1	C3	C5	100.238
C1	C3	C7	100.387	C1	C3	H11	117.246
C2	C1	C3	93.773	C2	C1	H8	112.843
C2	C1	H9	113.384	C2	C4	C5	107.413
C2	C4	H12	124.815	C2	C6	C7	102.864
C2	C6	H14	110.382	C2	C6	H16	111.878
C3	C1	H8	112.843	C3	C1	H9	113.384
C3	C5	C4	107.413	C3	C5	H13	124.815
C3	C7	C6	102.864	C3	C7	H15	110.382
C3	C7	H17	111.878	C4	C2	C6	106.030
C4	C2	H10	116.352	C4	C5	H13	127.315
C5	C3	C7	106.030	C5	C3	H11	116.352
C5	C4	H12	127.315	C6	C2	H10	114.409
C6	C7	H15	111.216	C6	C7	H17	112.962
C7	C3	H11	114.409	C7	C6	H14	111.216
C7	C6	H16	112.962	H8	C1	H9	109.887
H14	C6	H16	107.556	H15	C7	H17	107.556

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.311
2	C	-0.215
3	C	-0.215
4	C	-0.133
5	C	-0.133
6	C	-0.323
7	C	-0.323
8	H	0.175
9	H	0.160
10	H	0.158
11	H	0.158
12	H	0.161
13	H	0.161
14	H	0.168
15	H	0.168
16	H	0.171
17	H	0.171

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

	x	y	z	Total
	0.070	-0.262	0.000	0.271
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.705	-0.387	0.000
y	-0.387	-44.352	0.000
z	0.000	0.000	-41.515

Traceless
	x	y	z
x	1.228	-0.387	0.000
y	-0.387	-2.742	0.000
z	0.000	0.000	1.514

Polar
3z²-r²	3.028
x²-y²	2.647
xy	-0.387
xz	0.000
yz	0.000

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

	x	y	z
x	9.526	-0.660	0.000
y	-0.660	8.875	0.000
z	0.000	0.000	10.334

<r²> (average value of r²) Å²

<r²>	163.831
(<r²>)^1/2	12.800

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)