CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-271.389199
Energy at 298.15K	-271.401404
HF Energy	-270.747212
Nuclear repulsion energy	304.355567

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 MP2=FULL/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3078	22.65
2	A'	3147	2990	27.79
3	A'	3143	2986	53.49
4	A'	3138	2982	9.03
5	A'	3080	2926	45.56
6	A'	3069	2916	32.16
7	A'	1599	1519	0.87
8	A'	1576	1497	0.40
9	A'	1550	1472	2.97
10	A'	1370	1302	0.12
11	A'	1326	1260	0.93
12	A'	1222	1161	0.41
13	A'	1175	1117	5.41
14	A'	1146	1089	0.69
15	A'	1068	1015	1.80
16	A'	989	940	0.36
17	A'	950	903	1.52
18	A'	915	869	1.31
19	A'	894	849	6.38
20	A'	845	803	0.70
21	A'	790	751	1.20
22	A'	735	698	45.88
23	A'	474	450	1.20
24	A'	389	369	2.40
25	A"	3210	3050	10.50
26	A"	3135	2979	61.94
27	A"	3123	2967	3.01
28	A"	3067	2914	25.51
29	A"	1564	1486	0.79
30	A"	1388	1318	8.09
31	A"	1344	1277	0.07
32	A"	1332	1265	0.18
33	A"	1324	1258	1.27
34	A"	1272	1208	0.39
35	A"	1193	1133	0.05
36	A"	1170	1112	0.16
37	A"	1081	1027	0.40
38	A"	986	937	0.00
39	A"	946	899	0.00
40	A"	902	857	3.00
41	A"	837	796	2.28
42	A"	804	764	1.45
43	A"	677	644	0.29
44	A"	484	460	0.08
45	A"	249	237	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33956.8 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 32262.3 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 MP2=FULL/6-31G

A	B	C
0.12838	0.11179	0.09794

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.143	0.801	0.000
C2	0.224	0.249	1.142
C3	0.224	0.249	-1.142
C4	-1.135	0.800	0.682
C5	-1.135	0.800	-0.682
C6	0.224	-1.293	0.788
C7	0.224	-1.293	-0.788
H8	1.205	1.897	0.000
H9	2.154	0.363	0.000
H10	0.510	0.480	2.174
H11	0.510	0.480	-2.174
H12	-1.968	1.030	1.344
H13	-1.968	1.030	-1.344
H14	1.127	-1.779	1.186
H15	1.127	-1.779	-1.186
H16	-0.652	-1.802	1.211
H17	-0.652	-1.802	-1.211

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5663	1.5663	2.3787	2.3787	2.4188	2.4188	1.0977	1.1008	2.2869	2.2869	3.3973	3.3973	2.8394	2.8394	3.3860	3.3860
C2	1.5663		2.2836	1.5368	2.3400	1.5823	2.4706	2.2316	2.2452	1.0957	3.3360	2.3359	3.4049	2.2207	3.2171	2.2315	3.2423
C3	1.5663	2.2836		2.3400	1.5368	2.4706	1.5823	2.2316	2.2452	3.3360	1.0957	3.4049	2.3359	3.2171	2.2207	3.2423	2.2315
C4	2.3787	1.5368	2.3400		1.3634	2.4975	2.8960	2.6733	3.3871	2.2444	3.3114	1.0888	2.2022	3.4671	3.9059	2.6982	3.2533
C5	2.3787	2.3400	1.5368	1.3634		2.8960	2.4975	2.6733	3.3871	3.3114	2.2444	2.2022	1.0888	3.9059	3.4671	3.2533	2.6982
C6	2.4188	1.5823	2.4706	2.4975	2.8960		1.5765	3.4290	2.6625	2.2681	3.4639	3.2422	3.8405	1.1001	2.2250	1.0981	2.2418
C7	2.4188	2.4706	1.5823	2.8960	2.4975	1.5765		3.4290	2.6625	3.4639	2.2681	3.8405	3.2422	2.2250	1.1001	2.2418	1.0981
H8	1.0977	2.2316	2.2316	2.6733	2.6733	3.4290	3.4290		1.8030	2.6864	2.6864	3.5534	3.5534	3.8631	3.8631	4.3123	4.3123
H9	1.1008	2.2452	2.2452	3.3871	3.3871	2.6625	2.6625	1.8030		2.7276	2.7276	4.3865	4.3865	2.6554	2.6554	3.7456	3.7456
H10	2.2869	1.0957	3.3360	2.2444	3.3114	2.2681	3.4639	2.6864	2.7276		4.3479	2.6714	4.3384	2.5409	4.0954	2.7355	4.2447
H11	2.2869	3.3360	1.0957	3.3114	2.2444	3.4639	2.2681	2.6864	2.7276	4.3479		4.3384	2.6714	4.0954	2.5409	4.2447	2.7355
H12	3.3973	2.3359	3.4049	1.0888	2.2022	3.2422	3.8405	3.5534	4.3865	2.6714	4.3384		2.6876	4.1830	4.8861	3.1257	4.0351
H13	3.3973	3.4049	2.3359	2.2022	1.0888	3.8405	3.2422	3.5534	4.3865	4.3384	2.6714	2.6876		4.8861	4.1830	4.0351	3.1257
H14	2.8394	2.2207	3.2171	3.4671	3.9059	1.1001	2.2250	3.8631	2.6554	2.5409	4.0954	4.1830	4.8861		2.3727	1.7796	2.9859
H15	2.8394	3.2171	2.2207	3.9059	3.4671	2.2250	1.1001	3.8631	2.6554	4.0954	2.5409	4.8861	4.1830	2.3727		2.9859	1.7796
H16	3.3860	2.2315	3.2423	2.6982	3.2533	1.0981	2.2418	4.3123	3.7456	2.7355	4.2447	3.1257	4.0351	1.7796	2.9859		2.4229
H17	3.3860	3.2423	2.2315	3.2533	2.6982	2.2418	1.0981	4.3123	3.7456	4.2447	2.7355	4.0351	3.1257	2.9859	1.7796	2.4229

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.083	C1	C2	C6	100.382
C1	C2	H10	117.338	C1	C3	C5	100.083
C1	C3	C7	100.382	C1	C3	H11	117.338
C2	C1	C3	93.599	C2	C1	H8	112.606
C2	C1	H9	113.514	C2	C4	C5	107.419
C2	C4	H12	124.783	C2	C6	C7	102.910
C2	C6	H14	110.472	C2	C6	H16	111.439
C3	C1	H8	112.606	C3	C1	H9	113.514
C3	C5	C4	107.419	C3	C5	H13	124.783
C3	C7	C6	102.910	C3	C7	H15	110.472
C3	C7	H17	111.439	C4	C2	C6	106.382
C4	C2	H10	115.980	C4	C5	H13	127.453
C5	C3	C7	106.382	C5	C3	H11	115.980
C5	C4	H12	127.453	C6	C2	H10	114.538
C6	C7	H15	111.215	C6	C7	H17	112.667
C7	C3	H11	114.538	C7	C6	H14	111.215
C7	C6	H16	112.667	H8	C1	H9	110.189
H14	C6	H16	108.116	H15	C7	H17	108.116

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)