CCCBDB calculation results Page

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

Energy calculated at B2PLYP/STO-3G

	hartrees
Energy at 0K	-268.985765
Energy at 298.15K	-268.997764
HF Energy	-268.854497
Nuclear repulsion energy	304.008568

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3535	0.00
2	A'	3518	3518	4.45
3	A'	3510	3510	3.99
4	A'	3461	3461	0.86
5	A'	3394	3394	3.85
6	A'	3390	3390	2.46
7	A'	1772	1772	0.16
8	A'	1707	1707	0.01
9	A'	1684	1684	0.03
10	A'	1482	1482	4.39
11	A'	1450	1450	0.90
12	A'	1344	1344	1.10
13	A'	1248	1248	1.67
14	A'	1197	1197	0.47
15	A'	1150	1150	0.97
16	A'	1073	1073	0.29
17	A'	1044	1044	0.05
18	A'	1006	1006	0.45
19	A'	975	975	1.19
20	A'	890	890	0.88
21	A'	835	835	1.77
22	A'	777	777	16.18
23	A'	488	488	0.86
24	A'	405	405	0.68
25	A"	3504	3504	0.06
26	A"	3500	3500	7.85
27	A"	3457	3457	5.32
28	A"	3388	3388	2.83
29	A"	1692	1692	0.03
30	A"	1508	1508	3.74
31	A"	1468	1468	0.02
32	A"	1418	1418	0.01
33	A"	1399	1399	0.22
34	A"	1376	1376	0.00
35	A"	1333	1333	0.00
36	A"	1238	1238	0.08
37	A"	1153	1153	0.44
38	A"	1064	1064	0.05
39	A"	1040	1040	0.19
40	A"	1006	1006	0.92
41	A"	925	925	0.51
42	A"	869	869	0.48
43	A"	712	712	0.16
44	A"	512	512	0.07
45	A"	261	261	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37078.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37078.7 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/STO-3G

A	B	C
0.12850	0.11113	0.09771

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.147	0.800	0.000
C2	0.225	0.248	1.141
C3	0.225	0.248	-1.141
C4	-1.142	0.802	0.673
C5	-1.142	0.802	-0.673
C6	0.225	-1.295	0.788
C7	0.225	-1.295	-0.788
H8	1.218	1.899	0.000
H9	2.156	0.357	0.000
H10	0.512	0.477	2.180
H11	0.512	0.477	-2.180
H12	-1.968	1.056	1.346
H13	-1.968	1.056	-1.346
H14	1.132	-1.780	1.184
H15	1.132	-1.780	-1.184
H16	-0.653	-1.811	1.207
H17	-0.653	-1.811	-1.207

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5673	1.5673	2.3852	2.3852	2.4203	2.4203	1.1012	1.1022	2.2935	2.2935	3.4024	3.4024	2.8385	2.8385	3.3930	3.3930
C2	1.5673		2.2822	1.5476	2.3378	1.5824	2.4701	2.2391	2.2455	1.1022	3.3416	2.3459	3.4127	2.2219	3.2155	2.2392	3.2442
C3	1.5673	2.2822		2.3378	1.5476	2.4701	1.5824	2.2391	2.2455	3.3416	1.1022	3.4127	2.3459	3.2155	2.2219	3.2442	2.2392
C4	2.3852	1.5476	2.3378		1.3453	2.5058	2.8982	2.6874	3.3949	2.2613	3.3136	1.0954	2.1957	3.4784	3.9095	2.7121	3.2564
C5	2.3852	2.3378	1.5476	1.3453		2.8982	2.5058	2.6874	3.3949	3.3136	2.2613	2.1957	1.0954	3.9095	3.4784	3.2564	2.7121
C6	2.4203	1.5824	2.4701	2.5058	2.8982		1.5763	3.4359	2.6602	2.2716	3.4690	3.2627	3.8586	1.1020	2.2239	1.1013	2.2404
C7	2.4203	2.4701	1.5824	2.8982	2.5058	1.5763		3.4359	2.6602	3.4690	2.2716	3.8586	3.2627	2.2239	1.1020	2.2404	1.1013
H8	1.1012	2.2391	2.2391	2.6874	2.6874	3.4359	3.4359		1.8049	2.6966	2.6966	3.5594	3.5594	3.8656	3.8656	4.3267	4.3267
H9	1.1022	2.2455	2.2455	3.3949	3.3949	2.6602	2.6602	1.8049		2.7331	2.7331	4.3936	4.3936	2.6487	2.6487	3.7478	3.7478
H10	2.2935	1.1022	3.3416	2.2613	3.3136	2.2716	3.4690	2.6966	2.7331		4.3604	2.6796	4.3495	2.5443	4.0982	2.7459	4.2508
H11	2.2935	3.3416	1.1022	3.3136	2.2613	3.4690	2.2716	2.6966	2.7331	4.3604		4.3495	2.6796	4.0982	2.5443	4.2508	2.7459
H12	3.4024	2.3459	3.4127	1.0954	2.1957	3.2627	3.8586	3.5594	4.3936	2.6796	4.3495		2.6918	4.2045	4.9040	3.1575	4.0583
H13	3.4024	3.4127	2.3459	2.1957	1.0954	3.8586	3.2627	3.5594	4.3936	4.3495	2.6796	2.6918		4.9040	4.2045	4.0583	3.1575
H14	2.8385	2.2219	3.2155	3.4784	3.9095	1.1020	2.2239	3.8656	2.6487	2.5443	4.0982	4.2045	4.9040		2.3672	1.7850	2.9837
H15	2.8385	3.2155	2.2219	3.9095	3.4784	2.2239	1.1020	3.8656	2.6487	4.0982	2.5443	4.9040	4.2045	2.3672		2.9837	1.7850
H16	3.3930	2.2392	3.2442	2.7121	3.2564	1.1013	2.2404	4.3267	3.7478	2.7459	4.2508	3.1575	4.0583	1.7850	2.9837		2.4148
H17	3.3930	3.2442	2.2392	3.2564	2.7121	2.2404	1.1013	4.3267	3.7478	4.2508	2.7459	4.0583	3.1575	2.9837	1.7850	2.4148

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	99.946	C1	C2	C6	100.425
C1	C2	H10	117.379	C1	C3	C5	99.946
C1	C3	C7	100.425	C1	C3	H11	117.379
C2	C1	C3	93.453	C2	C1	H8	112.924
C2	C1	H9	113.382	C2	C4	C5	107.620
C2	C4	H12	124.255	C2	C6	C7	102.888
C2	C6	H14	110.449	C2	C6	H16	111.852
C3	C1	H8	112.924	C3	C1	H9	113.382
C3	C5	C4	107.620	C3	C5	H13	124.255
C3	C7	C6	102.888	C3	C7	H15	110.449
C3	C7	H17	111.852	C4	C2	C6	106.369
C4	C2	H10	116.157	C4	C5	H13	127.926
C5	C3	C7	106.369	C5	C3	H11	116.157
C5	C4	H12	127.926	C6	C2	H10	114.409
C6	C7	H15	111.029	C6	C7	H17	112.375
C7	C3	H11	114.409	C7	C6	H14	111.029
C7	C6	H16	112.375	H8	C1	H9	109.996
H14	C6	H16	108.222	H15	C7	H17	108.222

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.114
2	C	-0.049
3	C	-0.049
4	C	-0.084
5	C	-0.084
6	C	-0.121
7	C	-0.121
8	H	0.064
9	H	0.059
10	H	0.062
11	H	0.062
12	H	0.066
13	H	0.066
14	H	0.061
15	H	0.061
16	H	0.062
17	H	0.062

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

	x	y	z	Total
	0.123	-0.186	0.000	0.223
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.991	-0.288	0.000
y	-0.288	-41.487	0.000
z	0.000	0.000	-40.064

Traceless
	x	y	z
x	0.785	-0.288	0.000
y	-0.288	-1.460	0.000
z	0.000	0.000	0.674

Polar
3z²-r²	1.349
x²-y²	1.497
xy	-0.288
xz	0.000
yz	0.000

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

	x	y	z
x	5.296	-0.521	0.000
y	-0.521	4.624	0.000
z	0.000	0.000	6.013

<r²> (average value of r²) Å²

<r²>	166.954
(<r²>)^1/2	12.921

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B2PLYP/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)