CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-272.000280
Energy at 298.15K	-272.012488
HF Energy	-270.890255
Nuclear repulsion energy	308.834290

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3093	10.64
2	A'	3192	3015	29.72
3	A'	3185	3009	16.69
4	A'	3174	2998	5.34
5	A'	3126	2952	32.87
6	A'	3108	2935	25.30
7	A'	1613	1523	0.62
8	A'	1530	1446	0.60
9	A'	1503	1419	2.96
10	A'	1341	1267	0.45
11	A'	1328	1254	1.03
12	A'	1198	1132	0.16
13	A'	1161	1096	4.97
14	A'	1121	1059	1.01
15	A'	1052	994	1.12
16	A'	1000	944	0.27
17	A'	979	925	0.31
18	A'	942	890	0.69
19	A'	911	861	4.03
20	A'	829	783	0.63
21	A'	788	744	5.53
22	A'	734	693	31.70
23	A'	474	448	0.87
24	A'	377	356	1.78
25	A"	3249	3069	3.14
26	A"	3177	3000	0.13
27	A"	3171	2995	47.02
28	A"	3116	2943	17.65
29	A"	1508	1424	0.57
30	A"	1379	1302	7.70
31	A"	1316	1243	2.26
32	A"	1295	1223	0.00
33	A"	1288	1217	0.55
34	A"	1251	1182	0.46
35	A"	1202	1136	0.18
36	A"	1152	1088	0.19
37	A"	1062	1003	0.54
38	A"	982	928	0.00
39	A"	968	915	0.06
40	A"	929	877	4.64
41	A"	864	816	3.17
42	A"	810	765	1.10
43	A"	675	637	0.61
44	A"	481	454	0.16
45	A"	246	232	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34029.2 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 32140.6 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 MP2/6-31G(2df,p)

A	B	C
0.13180	0.11550	0.10134

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.123	0.793	0.000
C2	0.223	0.252	1.123
C3	0.223	0.252	-1.123
C4	-1.122	0.777	0.673
C5	-1.122	0.777	-0.673
C6	0.223	-1.267	0.777
C7	0.223	-1.267	-0.777
H8	1.188	1.882	0.000
H9	2.125	0.352	0.000
H10	0.511	0.480	2.149
H11	0.511	0.480	-2.149
H12	-1.960	0.977	1.328
H13	-1.960	0.977	-1.328
H14	1.122	-1.746	1.169
H15	1.122	-1.746	-1.169
H16	-0.642	-1.777	1.201
H17	-0.642	-1.777	-1.201

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5379	1.5379	2.3439	2.3439	2.3785	2.3785	1.0913	1.0940	2.2561	2.2561	3.3618	3.3618	2.7953	2.7953	3.3416	3.3416
C2	1.5379		2.2467	1.5117	2.3040	1.5586	2.4328	2.2020	2.2112	1.0892	3.2926	2.3085	3.3608	2.1925	3.1716	2.2077	3.2051
C3	1.5379	2.2467		2.3040	1.5117	2.4328	1.5586	2.2020	2.2112	3.2926	1.0892	3.3608	2.3085	3.1716	2.1925	3.2051	2.2077
C4	2.3439	1.5117	2.3040		1.3457	2.4485	2.8434	2.6472	3.3425	2.2207	3.2733	1.0821	2.1781	3.4130	3.8463	2.6518	3.2040
C5	2.3439	2.3040	1.5117	1.3457		2.8434	2.4485	2.6472	3.3425	3.2733	2.2207	2.1781	1.0821	3.8463	3.4130	3.2040	2.6518
C6	2.3785	1.5586	2.4328	2.4485	2.8434		1.5530	3.3840	2.6156	2.2404	3.4196	3.1785	3.7718	1.0923	2.1963	1.0904	2.2183
C7	2.3785	2.4328	1.5586	2.8434	2.4485	1.5530		3.3840	2.6156	3.4196	2.2404	3.7718	3.1785	2.1963	1.0923	2.2183	1.0904
H8	1.0913	2.2020	2.2020	2.6472	2.6472	3.3840	3.3840		1.7944	2.6533	2.6533	3.5337	3.5337	3.8127	3.8127	4.2642	4.2642
H9	1.0940	2.2112	2.2112	3.3425	3.3425	2.6156	2.6156	1.7944		2.6903	2.6903	4.3399	4.3399	2.6026	2.6026	3.6922	3.6922
H10	2.2561	1.0892	3.2926	2.2207	3.2733	2.2404	3.4196	2.6533	2.6903		4.2974	2.6503	4.2936	2.5085	4.0421	2.7063	4.2012
H11	2.2561	3.2926	1.0892	3.2733	2.2207	3.4196	2.2404	2.6533	2.6903	4.2974		4.2936	2.6503	4.0421	2.5085	4.2012	2.7063
H12	3.3618	2.3085	3.3608	1.0821	2.1781	3.1785	3.7718	3.5337	4.3399	2.6503	4.2936		2.6553	4.1161	4.8114	3.0558	3.9646
H13	3.3618	3.3608	2.3085	2.1781	1.0821	3.7718	3.1785	3.5337	4.3399	4.2936	2.6503	2.6553		4.8114	4.1161	3.9646	3.0558
H14	2.7953	2.1925	3.1716	3.4130	3.8463	1.0923	2.1963	3.8127	2.6026	2.5085	4.0421	4.1161	4.8114		2.3378	1.7653	2.9552
H15	2.7953	3.1716	2.1925	3.8463	3.4130	2.1963	1.0923	3.8127	2.6026	4.0421	2.5085	4.8114	4.1161	2.3378		2.9552	1.7653
H16	3.3416	2.2077	3.2051	2.6518	3.2040	1.0904	2.2183	4.2642	3.6922	2.7063	4.2012	3.0558	3.9646	1.7653	2.9552		2.4029
H17	3.3416	3.2051	2.2077	3.2040	2.6518	2.2183	1.0904	4.2642	3.6922	4.2012	2.7063	3.9646	3.0558	2.9552	1.7653	2.4029

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.448	C1	C2	C6	100.369
C1	C2	H10	117.333	C1	C3	C5	100.448
C1	C3	C7	100.369	C1	C3	H11	117.333
C2	C1	C3	93.846	C2	C1	H8	112.655
C2	C1	H9	113.231	C2	C4	C5	107.339
C2	C4	H12	124.925	C2	C6	C7	102.857
C2	C6	H14	110.358	C2	C6	H16	111.680
C3	C1	H8	112.655	C3	C1	H9	113.231
C3	C5	C4	107.339	C3	C5	H13	124.925
C3	C7	C6	102.857	C3	C7	H15	110.358
C3	C7	H17	111.680	C4	C2	C6	105.771
C4	C2	H10	116.314	C4	C5	H13	127.237
C5	C3	C7	105.771	C5	C3	H11	116.314
C5	C4	H12	127.237	C6	C2	H10	114.423
C6	C7	H15	111.050	C6	C7	H17	112.934
C7	C3	H11	114.423	C7	C6	H14	111.050
C7	C6	H16	112.934	H8	C1	H9	110.392
H14	C6	H16	107.945	H15	C7	H17	107.945

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)