CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/STO-3G

	hartrees
Energy at 0K	-268.986764
Energy at 298.15K
HF Energy	-268.854516
Nuclear repulsion energy	304.025958

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=FULLultrafine/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3534	0.00
2	A'	3518	3518	4.48
3	A'	3510	3510	3.95
4	A'	3461	3461	0.86
5	A'	3393	3393	3.82
6	A'	3390	3390	2.48
7	A'	1773	1773	0.16
8	A'	1707	1707	0.01
9	A'	1684	1684	0.03
10	A'	1482	1482	4.39
11	A'	1451	1451	0.89
12	A'	1344	1344	1.10
13	A'	1248	1248	1.68
14	A'	1197	1197	0.47
15	A'	1151	1151	0.97
16	A'	1074	1074	0.29
17	A'	1044	1044	0.05
18	A'	1006	1006	0.45
19	A'	976	976	1.19
20	A'	889	889	0.89
21	A'	835	835	1.78
22	A'	777	777	16.16
23	A'	488	488	0.86
24	A'	405	405	0.68
25	A"	3504	3504	0.05
26	A"	3500	3500	7.86
27	A"	3456	3456	5.32
28	A"	3387	3387	2.83
29	A"	1692	1692	0.03
30	A"	1508	1508	3.75
31	A"	1469	1469	0.02
32	A"	1418	1418	0.02
33	A"	1399	1399	0.21
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"	870	870	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) 37076.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37076.4 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=FULLultrafine/STO-3G

A	B	C
0.12851	0.11115	0.09772

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

Geometric Data calculated at B2PLYP=FULLultrafine/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	1.898	0.000
H9	2.156	0.356	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		1.5671	1.5671	2.3851	2.3851	2.4201	2.4201	1.1012	1.1022	2.2933	2.2933	3.4023	3.4023	2.8383	2.8383	3.3928	3.3928
C2	1.5671		2.2821	1.5474	2.3376	1.5823	2.4700	2.2390	2.2453	1.1022	3.3414	2.3457	3.4125	2.2218	3.2153	2.2391	3.2441
C3	1.5671	2.2821		2.3376	1.5474	2.4700	1.5823	2.2390	2.2453	3.3414	1.1022	3.4125	2.3457	3.2153	2.2218	3.2441	2.2391
C4	2.3851	1.5474	2.3376		1.3452	2.5056	2.8980	2.6876	3.3947	2.2612	3.3134	1.0954	2.1956	3.4782	3.9093	2.7118	3.2562
C5	2.3851	2.3376	1.5474	1.3452		2.8980	2.5056	2.6876	3.3947	3.3134	2.2612	2.1956	1.0954	3.9093	3.4782	3.2562	2.7118
C6	2.4201	1.5823	2.4700	2.5056	2.8980		1.5763	3.4357	2.6598	2.2716	3.4689	3.2625	3.8584	1.1019	2.2239	1.1013	2.2404
C7	2.4201	2.4700	1.5823	2.8980	2.5056	1.5763		3.4357	2.6598	3.4689	2.2716	3.8584	3.2625	2.2239	1.1019	2.2404	1.1013
H8	1.1012	2.2390	2.2390	2.6876	2.6876	3.4357	3.4357		1.8048	2.6965	2.6965	3.5595	3.5595	3.8653	3.8653	4.3265	4.3265
H9	1.1022	2.2453	2.2453	3.3947	3.3947	2.6598	2.6598	1.8048		2.7329	2.7329	4.3934	4.3934	2.6482	2.6482	3.7473	3.7473
H10	2.2933	1.1022	3.3414	2.2612	3.3134	2.2716	3.4689	2.6965	2.7329		4.3602	2.6795	4.3492	2.5442	4.0981	2.7458	4.2508
H11	2.2933	3.3414	1.1022	3.3134	2.2612	3.4689	2.2716	2.6965	2.7329	4.3602		4.3492	2.6795	4.0981	2.5442	4.2508	2.7458
H12	3.4023	2.3457	3.4125	1.0954	2.1956	3.2625	3.8584	3.5595	4.3934	2.6795	4.3492		2.6917	4.2042	4.9038	3.1571	4.0581
H13	3.4023	3.4125	2.3457	2.1956	1.0954	3.8584	3.2625	3.5595	4.3934	4.3492	2.6795	2.6917		4.9038	4.2042	4.0581	3.1571
H14	2.8383	2.2218	3.2153	3.4782	3.9093	1.1019	2.2239	3.8653	2.6482	2.5442	4.0981	4.2042	4.9038		2.3671	1.7849	2.9837
H15	2.8383	3.2153	2.2218	3.9093	3.4782	2.2239	1.1019	3.8653	2.6482	4.0981	2.5442	4.9038	4.2042	2.3671		2.9837	1.7849
H16	3.3928	2.2391	3.2441	2.7118	3.2562	1.1013	2.2404	4.3265	3.7473	2.7458	4.2508	3.1571	4.0581	1.7849	2.9837		2.4149
H17	3.3928	3.2441	2.2391	3.2562	2.7118	2.2404	1.1013	4.3265	3.7473	4.2508	2.7458	4.0581	3.1571	2.9837	1.7849	2.4149

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	99.953	C1	C2	C6	100.422
C1	C2	H10	117.378	C1	C3	C5	99.953
C1	C3	C7	100.422	C1	C3	H11	117.378
C2	C1	C3	93.455	C2	C1	H8	112.929
C2	C1	H9	113.377	C2	C4	C5	107.620
C2	C4	H12	124.255	C2	C6	C7	102.885
C2	C6	H14	110.451	C2	C6	H16	111.848
C3	C1	H8	112.929	C3	C1	H9	113.377
C3	C5	C4	107.620	C3	C5	H13	124.255
C3	C7	C6	102.885	C3	C7	H15	110.451
C3	C7	H17	111.848	C4	C2	C6	106.366
C4	C2	H10	116.155	C4	C5	H13	127.926
C5	C3	C7	106.366	C5	C3	H11	116.155
C5	C4	H12	127.926	C6	C2	H10	114.411
C6	C7	H15	111.028	C6	C7	H17	112.379
C7	C3	H11	114.411	C7	C6	H14	111.028
C7	C6	H16	112.379	H8	C1	H9	109.995
H14	C6	H16	108.223	H15	C7	H17	108.223

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B2PLYP=FULLultrafine/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=FULLultrafine/STO-3G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)