CCCBDB calculation results Page

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

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-271.861198
Energy at 298.15K	-271.873431
HF Energy	-270.880775
Nuclear repulsion energy	308.509689

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3095	16.78
2	A'	3202	3012	46.78
3	A'	3197	3007	24.22
4	A'	3187	2997	7.85
5	A'	3136	2949	49.39
6	A'	3121	2935	37.64
7	A'	1622	1526	3.28
8	A'	1549	1457	0.49
9	A'	1527	1436	4.36
10	A'	1358	1277	0.36
11	A'	1335	1256	1.97
12	A'	1212	1140	0.57
13	A'	1160	1091	5.04
14	A'	1129	1062	1.34
15	A'	1059	996	1.29
16	A'	1003	943	0.39
17	A'	982	924	0.54
18	A'	942	886	1.04
19	A'	909	855	6.36
20	A'	839	789	0.42
21	A'	792	745	3.88
22	A'	730	686	53.84
23	A'	481	453	1.49
24	A'	380	358	3.59
25	A"	3265	3071	7.53
26	A"	3186	2997	2.94
27	A"	3183	2994	63.05
28	A"	3125	2939	27.48
29	A"	1525	1434	0.70
30	A"	1395	1312	8.52
31	A"	1326	1247	3.09
32	A"	1312	1234	0.23
33	A"	1303	1225	0.45
34	A"	1251	1177	0.47
35	A"	1211	1139	0.08
36	A"	1158	1089	0.23
37	A"	1065	1002	0.45
38	A"	986	927	0.00
39	A"	970	912	0.22
40	A"	921	866	4.36
41	A"	862	811	3.63
42	A"	815	766	1.15
43	A"	675	635	0.46
44	A"	482	454	0.12
45	A"	251	236	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34203.6 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 32171.9 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 MP2/6-31+G**

A	B	C
0.13179	0.11521	0.10087

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.123	0.790	0.000
C2	0.222	0.249	1.125
C3	0.222	0.249	-1.125
C4	-1.120	0.784	0.676
C5	-1.120	0.784	-0.676
C6	0.222	-1.271	0.777
C7	0.222	-1.271	-0.777
H8	1.190	1.878	0.000
H9	2.125	0.351	0.000
H10	0.510	0.477	2.150
H11	0.510	0.477	-2.150
H12	-1.957	0.995	1.328
H13	-1.957	0.995	-1.328
H14	1.121	-1.749	1.171
H15	1.121	-1.749	-1.171
H16	-0.643	-1.781	1.202
H17	-0.643	-1.781	-1.202

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5393	1.5393	2.3430	2.3430	2.3795	2.3795	1.0908	1.0935	2.2574	2.2574	3.3612	3.3612	2.7955	2.7955	3.3423	3.3423
C2	1.5393		2.2492	1.5122	2.3083	1.5595	2.4345	2.2035	2.2132	1.0893	3.2952	2.3122	3.3648	2.1917	3.1736	2.2079	3.2063
C3	1.5393	2.2492		2.3083	1.5122	2.4345	1.5595	2.2035	2.2132	3.2952	1.0893	3.3648	2.3122	3.1736	2.1917	3.2063	2.2079
C4	2.3430	1.5122	2.3083		1.3523	2.4561	2.8519	2.6439	3.3429	2.2192	3.2771	1.0823	2.1827	3.4178	3.8534	2.6607	3.2139
C5	2.3430	2.3083	1.5122	1.3523		2.8519	2.4561	2.6439	3.3429	3.2771	2.2192	2.1827	1.0823	3.8534	3.4178	3.2139	2.6607
C6	2.3795	1.5595	2.4345	2.4561	2.8519		1.5538	3.3850	2.6188	2.2413	3.4213	3.1920	3.7838	1.0921	2.1982	1.0902	2.2187
C7	2.3795	2.4345	1.5595	2.8519	2.4561	1.5538		3.3850	2.6188	3.4213	2.2413	3.7838	3.1920	2.1982	1.0921	2.2187	1.0902
H8	1.0908	2.2035	2.2035	2.6439	2.6439	3.3850	3.3850		1.7906	2.6548	2.6548	3.5283	3.5283	3.8120	3.8120	4.2652	4.2652
H9	1.0935	2.2132	2.2132	3.3429	3.3429	2.6188	2.6188	1.7906		2.6918	2.6918	4.3412	4.3412	2.6058	2.6058	3.6951	3.6951
H10	2.2574	1.0893	3.2952	2.2192	3.2771	2.2413	3.4213	2.6548	2.6918		4.3000	2.6522	4.2963	2.5069	4.0443	2.7068	4.2025
H11	2.2574	3.2952	1.0893	3.2771	2.2192	3.4213	2.2413	2.6548	2.6918	4.3000		4.2963	2.6522	4.0443	2.5069	4.2025	2.7068
H12	3.3612	2.3122	3.3648	1.0823	2.1827	3.1920	3.7838	3.5283	4.3412	2.6522	4.2963		2.6567	4.1270	4.8223	3.0739	3.9792
H13	3.3612	3.3648	2.3122	2.1827	1.0823	3.7838	3.1920	3.5283	4.3412	4.2963	2.6522	2.6567		4.8223	4.1270	3.9792	3.0739
H14	2.7955	2.1917	3.1736	3.4178	3.8534	1.0921	2.1982	3.8120	2.6058	2.5069	4.0443	4.1270	4.8223		2.3423	1.7650	2.9571
H15	2.7955	3.1736	2.1917	3.8534	3.4178	2.1982	1.0921	3.8120	2.6058	4.0443	2.5069	4.8223	4.1270	2.3423		2.9571	1.7650
H16	3.3423	2.2079	3.2063	2.6607	3.2139	1.0902	2.2187	4.2652	3.6951	2.7068	4.2025	3.0739	3.9792	1.7650	2.9571		2.4033
H17	3.3423	3.2063	2.2079	3.2139	2.6607	2.2187	1.0902	4.2652	3.6951	4.2025	2.7068	3.9792	3.0739	2.9571	1.7650	2.4033

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.311	C1	C2	C6	100.324
C1	C2	H10	117.332	C1	C3	C5	100.311
C1	C3	C7	100.324	C1	C3	H11	117.332
C2	C1	C3	93.870	C2	C1	H8	112.704
C2	C1	H9	113.329	C2	C4	C5	107.251
C2	C4	H12	125.228	C2	C6	C7	102.882
C2	C6	H14	110.249	C2	C6	H16	111.647
C3	C1	H8	112.704	C3	C1	H9	113.329
C3	C5	C4	107.251	C3	C5	H13	125.228
C3	C7	C6	102.882	C3	C7	H15	110.249
C3	C7	H17	111.647	C4	C2	C6	106.167
C4	C2	H10	116.135	C4	C5	H13	127.058
C5	C3	C7	106.167	C5	C3	H11	116.135
C5	C4	H12	127.058	C6	C2	H10	114.425
C6	C7	H15	111.161	C6	C7	H17	112.928
C7	C3	H11	114.425	C7	C6	H14	111.161
C7	C6	H16	112.928	H8	C1	H9	110.132
H14	C6	H16	107.956	H15	C7	H17	107.956

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)