CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-311G*

	hartrees
Energy at 0K	-272.460436
Energy at 298.15K	-272.472647
HF Energy	-272.141093
Nuclear repulsion energy	307.886291

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3227	23.86
2	A'	3134	3134	46.13
3	A'	3131	3131	47.76
4	A'	3127	3127	13.26
5	A'	3080	3080	59.31
6	A'	3065	3065	42.47
7	A'	1628	1628	1.23
8	A'	1545	1545	1.04
9	A'	1521	1521	4.93
10	A'	1346	1346	0.55
11	A'	1322	1322	1.40
12	A'	1205	1205	0.38
13	A'	1163	1163	5.66
14	A'	1122	1122	1.28
15	A'	1051	1051	1.31
16	A'	986	986	0.62
17	A'	960	960	0.77
18	A'	922	922	1.08
19	A'	893	893	6.66
20	A'	832	832	0.44
21	A'	785	785	3.14
22	A'	727	727	47.58
23	A'	483	483	1.26
24	A'	383	383	3.20
25	A"	3202	3202	12.91
26	A"	3125	3125	82.14
27	A"	3114	3114	4.68
28	A"	3067	3067	29.67
29	A"	1521	1521	1.13
30	A"	1379	1379	10.74
31	A"	1319	1319	2.74
32	A"	1304	1304	0.03
33	A"	1295	1295	1.21
34	A"	1256	1256	0.54
35	A"	1201	1201	0.10
36	A"	1154	1154	0.40
37	A"	1065	1065	0.73
38	A"	974	974	0.01
39	A"	949	949	0.07
40	A"	921	921	5.04
41	A"	849	849	3.52
42	A"	809	809	1.94
43	A"	679	679	0.49
44	A"	487	487	0.14
45	A"	257	257	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33782.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 33782.9 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 B2PLYP/6-311G*

A	B	C
0.13132	0.11449	0.10049

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.128	0.792	0.000
C2	0.222	0.250	1.127
C3	0.222	0.250	-1.127
C4	-1.124	0.786	0.671
C5	-1.124	0.786	-0.671
C6	0.222	-1.274	0.779
C7	0.222	-1.274	-0.779
H8	1.199	1.881	0.000
H9	2.131	0.354	0.000
H10	0.511	0.480	2.153
H11	0.511	0.480	-2.153
H12	-1.962	0.998	1.326
H13	-1.962	0.998	-1.326
H14	1.121	-1.755	1.175
H15	1.121	-1.755	-1.175
H16	-0.642	-1.787	1.204
H17	-0.642	-1.787	-1.204

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5438	1.5438	2.3503	2.3503	2.3867	2.3867	1.0914	1.0945	2.2615	2.2615	3.3683	3.3683	2.8051	2.8051	3.3517	3.3517
C2	1.5438		2.2540	1.5195	2.3095	1.5639	2.4408	2.2098	2.2189	1.0903	3.3007	2.3170	3.3682	2.1981	3.1825	2.2148	3.2143
C3	1.5438	2.2540		2.3095	1.5195	2.4408	1.5639	2.2098	2.2189	3.3007	1.0903	3.3682	2.3170	3.1825	2.1981	3.2143	2.2148
C4	2.3503	1.5195	2.3095		1.3420	2.4638	2.8568	2.6549	3.3518	2.2281	3.2777	1.0837	2.1755	3.4281	3.8608	2.6719	3.2202
C5	2.3503	2.3095	1.5195	1.3420		2.8568	2.4638	2.6549	3.3518	3.2777	2.2281	2.1755	1.0837	3.8608	3.4281	3.2202	2.6719
C6	2.3867	1.5639	2.4408	2.4638	2.8568		1.5580	3.3937	2.6270	2.2468	3.4289	3.1989	3.7900	1.0931	2.2036	1.0910	2.2229
C7	2.3867	2.4408	1.5639	2.8568	2.4638	1.5580		3.3937	2.6270	3.4289	2.2468	3.7900	3.1989	2.2036	1.0931	2.2229	1.0910
H8	1.0914	2.2098	2.2098	2.6549	2.6549	3.3937	3.3937		1.7889	2.6596	2.6596	3.5394	3.5394	3.8222	3.8222	4.2773	4.2773
H9	1.0945	2.2189	2.2189	3.3518	3.3518	2.6270	2.6270	1.7889		2.6975	2.6975	4.3499	4.3499	2.6173	2.6173	3.7043	3.7043
H10	2.2615	1.0903	3.3007	2.2281	3.2777	2.2468	3.4289	2.6596	2.6975		4.3062	2.6582	4.2993	2.5148	4.0550	2.7147	4.2115
H11	2.2615	3.3007	1.0903	3.2777	2.2281	3.4289	2.2468	2.6596	2.6975	4.3062		4.2993	2.6582	4.0550	2.5148	4.2115	2.7147
H12	3.3683	2.3170	3.3682	1.0837	2.1755	3.1989	3.7900	3.5394	4.3499	2.6582	4.2993		2.6514	4.1357	4.8306	3.0849	3.9874
H13	3.3683	3.3682	2.3170	2.1755	1.0837	3.7900	3.1989	3.5394	4.3499	4.2993	2.6582	2.6514		4.8306	4.1357	3.9874	3.0849
H14	2.8051	2.1981	3.1825	3.4281	3.8608	1.0931	2.2036	3.8222	2.6173	2.5148	4.0550	4.1357	4.8306		2.3498	1.7628	2.9605
H15	2.8051	3.1825	2.1981	3.8608	3.4281	2.2036	1.0931	3.8222	2.6173	4.0550	2.5148	4.8306	4.1357	2.3498		2.9605	1.7628
H16	3.3517	2.2148	3.2143	2.6719	3.2202	1.0910	2.2229	4.2773	3.7043	2.7147	4.2115	3.0849	3.9874	1.7628	2.9605		2.4074
H17	3.3517	3.2143	2.2148	3.2202	2.6719	2.2229	1.0910	4.2773	3.7043	4.2115	2.7147	3.9874	3.0849	2.9605	1.7628	2.4074

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.209	C1	C2	C6	100.345
C1	C2	H10	117.265	C1	C3	C5	100.209
C1	C3	C7	100.345	C1	C3	H11	117.265
C2	C1	C3	93.773	C2	C1	H8	112.847
C2	C1	H9	113.402	C2	C4	C5	107.463
C2	C4	H12	124.921	C2	C6	C7	102.855
C2	C6	H14	110.387	C2	C6	H16	111.836
C3	C1	H8	112.847	C3	C1	H9	113.402
C3	C5	C4	107.463	C3	C5	H13	124.921
C3	C7	C6	102.855	C3	C7	H15	110.387
C3	C7	H17	111.836	C4	C2	C6	106.071
C4	C2	H10	116.278	C4	C5	H13	127.166
C5	C3	C7	106.071	C5	C3	H11	116.278
C5	C4	H12	127.166	C6	C2	H10	114.489
C6	C7	H15	111.233	C6	C7	H17	112.909
C7	C3	H11	114.489	C7	C6	H14	111.233
C7	C6	H16	112.909	H8	C1	H9	109.850
H14	C6	H16	107.632	H15	C7	H17	107.632

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.381
2	C	-0.275
3	C	-0.275
4	C	-0.162
5	C	-0.162
6	C	-0.402
7	C	-0.402
8	H	0.216
9	H	0.205
10	H	0.200
11	H	0.200
12	H	0.192
13	H	0.192
14	H	0.213
15	H	0.213
16	H	0.215
17	H	0.215

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

	x	y	z	Total
	0.096	-0.260	0.000	0.277
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.923	-0.392	0.000
y	-0.392	-45.862	0.000
z	0.000	0.000	-42.703

Traceless
	x	y	z
x	1.359	-0.392	0.000
y	-0.392	-3.049	0.000
z	0.000	0.000	1.689

Polar
3z²-r²	3.379
x²-y²	2.938
xy	-0.392
xz	0.000
yz	0.000

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

	x	y	z
x	10.078	-0.584	0.000
y	-0.584	9.758	0.000
z	0.000	0.000	10.914

<r²> (average value of r²) Å²

<r²>	165.355
(<r²>)^1/2	12.859

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B2PLYP/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)