CCCBDB calculation results Page

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

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-272.123794
Energy at 298.15K	-272.135973
HF Energy	-270.956075
Nuclear repulsion energy	309.252182

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3095	12.30
2	A'	3167	3014	38.99
3	A'	3164	3010	10.80
4	A'	3160	3006	13.29
5	A'	3103	2953	42.14
6	A'	3086	2936	32.41
7	A'	1603	1525	2.16
8	A'	1517	1443	0.85
9	A'	1493	1421	5.34
10	A'	1328	1263	0.51
11	A'	1314	1250	1.90
12	A'	1185	1127	0.15
13	A'	1150	1094	5.29
14	A'	1114	1060	1.32
15	A'	1043	992	0.99
16	A'	993	945	0.45
17	A'	970	923	0.59
18	A'	932	886	0.93
19	A'	900	857	5.86
20	A'	826	786	0.41
21	A'	782	744	4.99
22	A'	727	692	42.81
23	A'	476	452	1.13
24	A'	375	357	2.85
25	A"	3227	3071	5.39
26	A"	3160	3006	50.20
27	A"	3150	2997	2.76
28	A"	3092	2942	22.90
29	A"	1493	1420	1.21
30	A"	1372	1306	8.90
31	A"	1303	1240	2.55
32	A"	1288	1226	0.51
33	A"	1280	1218	0.97
34	A"	1240	1180	0.71
35	A"	1189	1132	0.15
36	A"	1144	1088	0.26
37	A"	1053	1002	0.46
38	A"	974	927	0.00
39	A"	960	913	0.01
40	A"	928	883	4.74
41	A"	856	814	4.11
42	A"	807	768	1.16
43	A"	673	640	0.60
44	A"	480	457	0.14
45	A"	247	235	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33785.8 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 32147.2 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/Def2TZVPP

A	B	C
0.13208	0.11586	0.10162

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.121	0.790	0.000
C2	0.223	0.250	1.125
C3	0.223	0.250	-1.125
C4	-1.121	0.775	0.672
C5	-1.121	0.775	-0.672
C6	0.223	-1.264	0.777
C7	0.223	-1.264	-0.777
H8	1.187	1.876	0.000
H9	2.119	0.347	0.000
H10	0.508	0.479	2.148
H11	0.508	0.479	-2.148
H12	-1.953	0.988	1.327
H13	-1.953	0.988	-1.327
H14	1.122	-1.740	1.168
H15	1.122	-1.740	-1.168
H16	-0.641	-1.774	1.197
H17	-0.641	-1.774	-1.197

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5373	1.5373	2.3399	2.3399	2.3719	2.3719	1.0887	1.0917	2.2552	2.2552	3.3539	3.3539	2.7860	2.7860	3.3332	3.3332
C2	1.5373		2.2500	1.5121	2.3041	1.5534	2.4305	2.2003	2.2069	1.0866	3.2935	2.3065	3.3605	2.1838	3.1660	2.2018	3.1994
C3	1.5373	2.2500		2.3041	1.5121	2.4305	1.5534	2.2003	2.2069	3.2935	1.0866	3.3605	2.3065	3.1660	2.1838	3.1994	2.2018
C4	2.3399	1.5121	2.3041		1.3433	2.4442	2.8391	2.6439	3.3360	2.2180	3.2696	1.0807	2.1758	3.4059	3.8389	2.6467	3.1971
C5	2.3399	2.3041	1.5121	1.3433		2.8391	2.4442	2.6439	3.3360	3.2696	2.2180	2.1758	1.0807	3.8389	3.4059	3.1971	2.6467
C6	2.3719	1.5534	2.4305	2.4442	2.8391		1.5530	3.3755	2.6067	2.2365	3.4167	3.1797	3.7727	1.0897	2.1941	1.0881	2.2143
C7	2.3719	2.4305	1.5534	2.8391	2.4442	1.5530		3.3755	2.6067	3.4167	2.2365	3.7727	3.1797	2.1941	1.0897	2.2143	1.0881
H8	1.0887	2.2003	2.2003	2.6439	2.6439	3.3755	3.3755		1.7902	2.6508	2.6508	3.5229	3.5229	3.8006	3.8006	4.2546	4.2546
H9	1.0917	2.2069	2.2069	3.3360	3.3360	2.6067	2.6067	1.7902		2.6883	2.6883	4.3304	4.3304	2.5914	2.5914	3.6814	3.6814
H10	2.2552	1.0866	3.2935	2.2180	3.2696	2.2365	3.4167	2.6508	2.6883		4.2961	2.6435	4.2887	2.5027	4.0369	2.7023	4.1941
H11	2.2552	3.2935	1.0866	3.2696	2.2180	3.4167	2.2365	2.6508	2.6883	4.2961		4.2887	2.6435	4.0369	2.5027	4.1941	2.7023
H12	3.3539	2.3065	3.3605	1.0807	2.1758	3.1797	3.7727	3.5229	4.3304	2.6435	4.2887		2.6547	4.1136	4.8085	3.0607	3.9655
H13	3.3539	3.3605	2.3065	2.1758	1.0807	3.7727	3.1797	3.5229	4.3304	4.2887	2.6435	2.6547		4.8085	4.1136	3.9655	3.0607
H14	2.7860	2.1838	3.1660	3.4059	3.8389	1.0897	2.1941	3.8006	2.5914	2.5027	4.0369	4.1136	4.8085		2.3353	1.7635	2.9500
H15	2.7860	3.1660	2.1838	3.8389	3.4059	2.1941	1.0897	3.8006	2.5914	4.0369	2.5027	4.8085	4.1136	2.3353		2.9500	1.7635
H16	3.3332	2.2018	3.1994	2.6467	3.1971	1.0881	2.2143	4.2546	3.6814	2.7023	4.1941	3.0607	3.9655	1.7635	2.9500		2.3947
H17	3.3332	3.1994	2.2018	3.1971	2.6467	2.2143	1.0881	4.2546	3.6814	4.1941	2.7023	3.9655	3.0607	2.9500	1.7635	2.3947

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.226	C1	C2	C6	100.251
C1	C2	H10	117.492	C1	C3	C5	100.226
C1	C3	C7	100.251	C1	C3	H11	117.492
C2	C1	C3	94.080	C2	C1	H8	112.717
C2	C1	H9	113.071	C2	C4	C5	107.447
C2	C4	H12	124.808	C2	C6	C7	102.965
C2	C6	H14	110.192	C2	C6	H16	111.718
C3	C1	H8	112.717	C3	C1	H9	113.071
C3	C5	C4	107.447	C3	C5	H13	124.808
C3	C7	C6	102.965	C3	C7	H15	110.192
C3	C7	H17	111.718	C4	C2	C6	105.745
C4	C2	H10	116.229	C4	C5	H13	127.351
C5	C3	C7	105.745	C5	C3	H11	116.229
C5	C4	H12	127.351	C6	C2	H10	114.656
C6	C7	H15	111.036	C6	C7	H17	112.754
C7	C3	H11	114.656	C7	C6	H14	111.036
C7	C6	H16	112.754	H8	C1	H9	110.379
H14	C6	H16	108.145	H15	C7	H17	108.145

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)