CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-272.391899
Energy at 298.15K	-272.404109
HF Energy	-272.090974
Nuclear repulsion energy	307.844105

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3088	20.96
2	A'	3155	2995	40.73
3	A'	3152	2992	44.70
4	A'	3147	2987	8.41
5	A'	3101	2943	50.34
6	A'	3086	2930	35.09
7	A'	1652	1568	0.88
8	A'	1562	1483	0.34
9	A'	1537	1459	1.90
10	A'	1363	1294	0.68
11	A'	1339	1271	0.48
12	A'	1220	1158	0.30
13	A'	1172	1112	4.61
14	A'	1135	1077	0.77
15	A'	1061	1007	1.24
16	A'	994	943	0.35
17	A'	969	920	0.53
18	A'	930	883	0.71
19	A'	901	855	5.01
20	A'	838	796	0.34
21	A'	789	749	2.80
22	A'	734	697	36.64
23	A'	484	459	0.82
24	A'	385	365	1.99
25	A"	3230	3066	9.59
26	A"	3145	2985	71.59
27	A"	3137	2978	4.64
28	A"	3089	2932	25.58
29	A"	1539	1460	0.37
30	A"	1396	1325	7.02
31	A"	1334	1266	1.33
32	A"	1317	1250	0.00
33	A"	1309	1243	0.48
34	A"	1265	1201	0.41
35	A"	1216	1154	0.13
36	A"	1162	1103	0.30
37	A"	1072	1018	0.86
38	A"	981	931	0.01
39	A"	958	909	0.02
40	A"	928	881	4.83
41	A"	855	812	2.23
42	A"	812	771	1.56
43	A"	681	646	0.53
44	A"	487	463	0.18
45	A"	256	243	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34063.4 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 32333.0 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 B2PLYP/6-31G*

A	B	C
0.13140	0.11445	0.10042

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.128	0.791	0.000
C2	0.222	0.249	1.126
C3	0.222	0.249	-1.126
C4	-1.124	0.788	0.672
C5	-1.124	0.788	-0.672
C6	0.222	-1.275	0.779
C7	0.222	-1.275	-0.779
H8	1.199	1.882	0.000
H9	2.132	0.353	0.000
H10	0.511	0.478	2.154
H11	0.511	0.478	-2.154
H12	-1.959	1.003	1.329
H13	-1.959	1.003	-1.329
H14	1.121	-1.757	1.174
H15	1.121	-1.757	-1.174
H16	-0.644	-1.789	1.204
H17	-0.644	-1.789	-1.204

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5435	1.5435	2.3494	2.3494	2.3866	2.3866	1.0929	1.0959	2.2624	2.2624	3.3672	3.3672	2.8056	2.8056	3.3529	3.3529
C2	1.5435		2.2524	1.5188	2.3091	1.5634	2.4399	2.2108	2.2202	1.0917	3.3007	2.3163	3.3690	2.1993	3.1824	2.2155	3.2144
C3	1.5435	2.2524		2.3091	1.5188	2.4399	1.5634	2.2108	2.2202	3.3007	1.0917	3.3690	2.3163	3.1824	2.1993	3.2144	2.2155
C4	2.3494	1.5188	2.3091		1.3431	2.4652	2.8583	2.6537	3.3528	2.2280	3.2786	1.0845	2.1783	3.4307	3.8632	2.6745	3.2229
C5	2.3494	2.3091	1.5188	1.3431		2.8583	2.4652	2.6537	3.3528	3.2786	2.2280	2.1783	1.0845	3.8632	3.4307	3.2229	2.6745
C6	2.3866	1.5634	2.4399	2.4652	2.8583		1.5579	3.3949	2.6281	2.2464	3.4289	3.2014	3.7933	1.0945	2.2039	1.0925	2.2238
C7	2.3866	2.4399	1.5634	2.8583	2.4652	1.5579		3.3949	2.6281	3.4289	2.2464	3.7933	3.2014	2.2039	1.0945	2.2238	1.0925
H8	1.0929	2.2108	2.2108	2.6537	2.6537	3.3949	3.3949		1.7910	2.6616	2.6616	3.5370	3.5370	3.8242	3.8242	4.2797	4.2797
H9	1.0959	2.2202	2.2202	3.3528	3.3528	2.6281	2.6281	1.7910		2.6991	2.6991	4.3506	4.3506	2.6178	2.6178	3.7070	3.7070
H10	2.2624	1.0917	3.3007	2.2280	3.2786	2.2464	3.4289	2.6616	2.6991		4.3078	2.6563	4.3014	2.5154	4.0553	2.7150	4.2125
H11	2.2624	3.3007	1.0917	3.2786	2.2280	3.4289	2.2464	2.6616	2.6991	4.3078		4.3014	2.6563	4.0553	2.5154	4.2125	2.7150
H12	3.3672	2.3163	3.3690	1.0845	2.1783	3.2014	3.7933	3.5370	4.3506	2.6563	4.3014		2.6572	4.1392	4.8347	3.0889	3.9925
H13	3.3672	3.3690	2.3163	2.1783	1.0845	3.7933	3.2014	3.5370	4.3506	4.3014	2.6563	2.6572		4.8347	4.1392	3.9925	3.0889
H14	2.8056	2.1993	3.1824	3.4307	3.8632	1.0945	2.2039	3.8242	2.6178	2.5154	4.0553	4.1392	4.8347		2.3488	1.7656	2.9620
H15	2.8056	3.1824	2.1993	3.8632	3.4307	2.2039	1.0945	3.8242	2.6178	4.0553	2.5154	4.8347	4.1392	2.3488		2.9620	1.7656
H16	3.3529	2.2155	3.2144	2.6745	3.2229	1.0925	2.2238	4.2797	3.7070	2.7150	4.2125	3.0889	3.9925	1.7656	2.9620		2.4081
H17	3.3529	3.2144	2.2155	3.2229	2.6745	2.2238	1.0925	4.2797	3.7070	4.2125	2.7150	3.9925	3.0889	2.9620	1.7656	2.4081

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.200	C1	C2	C6	100.374
C1	C2	H10	117.271	C1	C3	C5	100.200
C1	C3	C7	100.374	C1	C3	H11	117.271
C2	C1	C3	93.710	C2	C1	H8	112.861
C2	C1	H9	113.438	C2	C4	C5	107.418
C2	C4	H12	124.853	C2	C6	C7	102.832
C2	C6	H14	110.436	C2	C6	H16	111.841
C3	C1	H8	112.861	C3	C1	H9	113.438
C3	C5	C4	107.418	C3	C5	H13	124.853
C3	C7	C6	102.832	C3	C7	H15	110.436
C3	C7	H17	111.841	C4	C2	C6	106.217
C4	C2	H10	116.221	C4	C5	H13	127.292
C5	C3	C7	106.217	C5	C3	H11	116.221
C5	C4	H12	127.292	C6	C2	H10	114.404
C6	C7	H15	111.180	C6	C7	H17	112.898
C7	C3	H11	114.404	C7	C6	H14	111.180
C7	C6	H16	112.898	H8	C1	H9	109.815
H14	C6	H16	107.664	H15	C7	H17	107.664

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.275
2	C	-0.170
3	C	-0.170
4	C	-0.123
5	C	-0.123
6	C	-0.282
7	C	-0.282
8	H	0.151
9	H	0.136
10	H	0.136
11	H	0.136
12	H	0.142
13	H	0.142
14	H	0.145
15	H	0.145
16	H	0.148
17	H	0.148

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

	x	y	z	Total
	0.051	-0.226	0.000	0.232
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.303	-0.364	0.000
y	-0.364	-44.781	0.000
z	0.000	0.000	-42.110

Traceless
	x	y	z
x	1.143	-0.364	0.000
y	-0.364	-2.574	0.000
z	0.000	0.000	1.432

Polar
3z²-r²	2.864
x²-y²	2.478
xy	-0.364
xz	0.000
yz	0.000

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

	x	y	z
x	9.468	-0.657	0.000
y	-0.657	8.790	0.000
z	0.000	0.000	10.252

<r²> (average value of r²) Å²

<r²>	164.928
(<r²>)^1/2	12.842

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)