CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-272.423089
Energy at 298.15K	-272.435286
HF Energy	-272.423089
Nuclear repulsion energy	308.545993

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3104	15.67
2	A'	3146	3005	26.03
3	A'	3144	3004	44.69
4	A'	3140	3000	11.75
5	A'	3087	2949	53.71
6	A'	3073	2936	40.53
7	A'	1662	1588	4.04
8	A'	1516	1448	1.33
9	A'	1489	1423	6.25
10	A'	1335	1275	0.65
11	A'	1322	1262	2.04
12	A'	1199	1146	0.49
13	A'	1152	1100	6.21
14	A'	1118	1068	1.74
15	A'	1045	998	1.47
16	A'	991	946	0.60
17	A'	970	927	0.54
18	A'	932	890	1.34
19	A'	900	860	7.65
20	A'	825	788	0.88
21	A'	785	750	6.51
22	A'	733	700	50.77
23	A'	477	456	1.52
24	A'	378	361	3.43
25	A"	3224	3080	8.19
26	A"	3140	2999	69.87
27	A"	3128	2989	2.92
28	A"	3075	2938	29.52
29	A"	1488	1421	1.30
30	A"	1376	1314	10.89
31	A"	1311	1252	4.18
32	A"	1289	1231	0.31
33	A"	1282	1225	0.96
34	A"	1240	1185	0.58
35	A"	1204	1150	0.16
36	A"	1142	1091	0.41
37	A"	1055	1007	0.76
38	A"	974	931	0.00
39	A"	962	919	0.39
40	A"	939	897	4.74
41	A"	856	818	4.98
42	A"	811	774	1.73
43	A"	676	646	0.57
44	A"	486	464	0.17
45	A"	254	243	0.03

Unscaled Zero Point Vibrational Energy (zpe) 33789.0 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 32278.6 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/6-31+G**

A	B	C
0.13194	0.11510	0.10103

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.124	0.790	0.000
C2	0.222	0.250	1.123
C3	0.222	0.250	-1.123
C4	-1.122	0.782	0.671
C5	-1.122	0.782	-0.671
C6	0.222	-1.270	0.776
C7	0.222	-1.270	-0.776
H8	1.194	1.882	0.000
H9	2.129	0.351	0.000
H10	0.512	0.478	2.152
H11	0.512	0.478	-2.152
H12	-1.960	0.996	1.327
H13	-1.960	0.996	-1.327
H14	1.123	-1.750	1.173
H15	1.123	-1.750	-1.173
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		1.5384	1.5384	2.3435	2.3435	2.3790	2.3790	1.0943	1.0970	2.2588	2.2588	3.3631	3.3631	2.7985	2.7985	3.3470	3.3470
C2	1.5384		2.2463	1.5148	2.3037	1.5589	2.4323	2.2070	2.2153	1.0926	3.2955	2.3148	3.3644	2.1945	3.1758	2.2128	3.2094
C3	1.5384	2.2463		2.3037	1.5148	2.4323	1.5589	2.2070	2.2153	3.2955	1.0926	3.3644	2.3148	3.1758	2.1945	3.2094	2.2128
C4	2.3435	1.5148	2.3037		1.3410	2.4554	2.8478	2.6498	3.3471	2.2260	3.2750	1.0855	2.1765	3.4218	3.8541	2.6656	3.2142
C5	2.3435	2.3037	1.5148	1.3410		2.8478	2.4554	2.6498	3.3471	3.2750	2.2260	2.1765	1.0855	3.8541	3.4218	3.2142	2.6656
C6	2.3790	1.5589	2.4323	2.4554	2.8478		1.5519	3.3887	2.6201	2.2431	3.4219	3.1934	3.7836	1.0958	2.2003	1.0938	2.2202
C7	2.3790	2.4323	1.5589	2.8478	2.4554	1.5519		3.3887	2.6201	3.4219	2.2431	3.7836	3.1934	2.2003	1.0958	2.2202	1.0938
H8	1.0943	2.2070	2.2070	2.6498	2.6498	3.3887	3.3887		1.7945	2.6585	2.6585	3.5342	3.5342	3.8182	3.8182	4.2747	4.2747
H9	1.0970	2.2153	2.2153	3.3471	3.3471	2.6201	2.6201	1.7945		2.6947	2.6947	4.3466	4.3466	2.6081	2.6081	3.7005	3.7005
H10	2.2588	1.0926	3.2955	2.2260	3.2750	2.2431	3.4219	2.6585	2.6947		4.3034	2.6564	4.2984	2.5095	4.0488	2.7122	4.2081
H11	2.2588	3.2955	1.0926	3.2750	2.2260	3.4219	2.2431	2.6585	2.6947	4.3034		4.2984	2.6564	4.0488	2.5095	4.2081	2.7122
H12	3.3631	2.3148	3.3644	1.0855	2.1765	3.1934	3.7836	3.5342	4.3466	2.6564	4.2984		2.6537	4.1318	4.8266	3.0795	3.9833
H13	3.3631	3.3644	2.3148	2.1765	1.0855	3.7836	3.1934	3.5342	4.3466	4.2984	2.6564	2.6537		4.8266	4.1318	3.9833	3.0795
H14	2.7985	2.1945	3.1758	3.4218	3.8541	1.0958	2.2003	3.8182	2.6081	2.5095	4.0488	4.1318	4.8266		2.3458	1.7672	2.9607
H15	2.7985	3.1758	2.1945	3.8541	3.4218	2.2003	1.0958	3.8182	2.6081	4.0488	2.5095	4.8266	4.1318	2.3458		2.9607	1.7672
H16	3.3470	2.2128	3.2094	2.6656	3.2142	1.0938	2.2202	4.2747	3.7005	2.7122	4.2081	3.0795	3.9833	1.7672	2.9607		2.4054
H17	3.3470	3.2094	2.2128	3.2142	2.6656	2.2202	1.0938	4.2747	3.7005	4.2081	2.7122	3.9833	3.0795	2.9607	1.7672	2.4054

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.270	C1	C2	C6	100.365
C1	C2	H10	117.297	C1	C3	C5	100.270
C1	C3	C7	100.365	C1	C3	H11	117.297
C2	C1	C3	93.788	C2	C1	H8	112.838
C2	C1	H9	113.343	C2	C4	C5	107.387
C2	C4	H12	124.979	C2	C6	C7	102.871
C2	C6	H14	110.292	C2	C6	H16	111.864
C3	C1	H8	112.838	C3	C1	H9	113.343
C3	C5	C4	107.387	C3	C5	H13	124.979
C3	C7	C6	102.871	C3	C7	H15	110.292
C3	C7	H17	111.864	C4	C2	C6	106.032
C4	C2	H10	116.299	C4	C5	H13	127.200
C5	C3	C7	106.032	C5	C3	H11	116.299
C5	C4	H12	127.200	C6	C2	H10	114.406
C6	C7	H15	111.239	C6	C7	H17	112.966
C7	C3	H11	114.406	C7	C6	H14	111.239
C7	C6	H16	112.966	H8	C1	H9	109.953
H14	C6	H16	107.617	H15	C7	H17	107.617

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.540
2	C	0.131
3	C	0.131
4	C	-0.241
5	C	-0.241
6	C	-0.428
7	C	-0.428
8	H	0.177
9	H	0.161
10	H	0.150
11	H	0.150
12	H	0.153
13	H	0.153
14	H	0.168
15	H	0.168
16	H	0.169
17	H	0.169

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

	x	y	z	Total
	0.205	-0.347	0.000	0.403
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.668	-0.293	0.000
y	-0.293	-45.566	0.000
z	0.000	0.000	-42.197

Traceless
	x	y	z
x	1.213	-0.293	0.000
y	-0.293	-3.133	0.000
z	0.000	0.000	1.920

Polar
3z²-r²	3.841
x²-y²	2.898
xy	-0.293
xz	0.000
yz	0.000

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

	x	y	z
x	10.601	-0.565	0.000
y	-0.565	10.653	0.000
z	0.000	0.000	11.463

<r²> (average value of r²) Å²

<r²>	164.518
(<r²>)^1/2	12.826

All results from a given calculation for C₇H₁₀ (Norbornene)

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

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/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)