CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-271.379347
Energy at 298.15K	-271.391549
HF Energy	-270.747115
Nuclear repulsion energy	304.296996

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3099	22.77
2	A'	3147	3011	28.12
3	A'	3142	3006	54.00
4	A'	3138	3002	8.54
5	A'	3080	2946	45.71
6	A'	3068	2936	32.23
7	A'	1598	1529	0.89
8	A'	1576	1508	0.38
9	A'	1550	1483	2.94
10	A'	1370	1310	0.12
11	A'	1325	1268	0.92
12	A'	1222	1169	0.42
13	A'	1175	1124	5.40
14	A'	1145	1096	0.70
15	A'	1068	1022	1.79
16	A'	989	946	0.36
17	A'	950	909	1.52
18	A'	914	875	1.32
19	A'	894	855	6.32
20	A'	845	808	0.72
21	A'	790	756	1.17
22	A'	734	703	45.93
23	A'	473	453	1.21
24	A'	389	372	2.42
25	A"	3209	3070	10.57
26	A"	3135	2999	62.20
27	A"	3122	2987	3.06
28	A"	3067	2934	25.55
29	A"	1564	1497	0.77
30	A"	1387	1327	8.04
31	A"	1343	1285	0.07
32	A"	1331	1274	0.18
33	A"	1323	1266	1.26
34	A"	1272	1217	0.39
35	A"	1192	1141	0.05
36	A"	1170	1119	0.16
37	A"	1081	1034	0.40
38	A"	985	943	0.00
39	A"	945	905	0.00
40	A"	900	861	3.03
41	A"	837	801	2.26
42	A"	804	769	1.46
43	A"	677	648	0.29
44	A"	484	463	0.08
45	A"	249	238	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33947.9 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 32481.3 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 MP2/6-31G

A	B	C
0.12834	0.11174	0.09790

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

Geometric Data calculated at MP2/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.144	0.801	0.000
C2	0.224	0.250	1.142
C3	0.224	0.250	-1.142
C4	-1.136	0.800	0.682
C5	-1.136	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	0.511	0.480	2.174
H11	0.511	0.480	-2.174
H12	-1.969	1.030	1.344
H13	-1.969	1.030	-1.344
H14	1.127	-1.779	1.187
H15	1.127	-1.779	-1.187
H16	-0.653	-1.802	1.212
H17	-0.653	-1.802	-1.212

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5666	1.5666	2.3790	2.3790	2.4193	2.4193	1.0979	1.1009	2.2872	2.2872	3.3980	3.3980	2.8399	2.8399	3.3867	3.3867
C2	1.5666		2.2840	1.5371	2.3404	1.5827	2.4711	2.2320	2.2455	1.0958	3.3365	2.3362	3.4055	2.2210	3.2176	2.2319	3.2429
C3	1.5666	2.2840		2.3404	1.5371	2.4711	1.5827	2.2320	2.2455	3.3365	1.0958	3.4055	2.3362	3.2176	2.2210	3.2429	2.2319
C4	2.3790	1.5371	2.3404		1.3637	2.4982	2.8968	2.6737	3.3877	2.2448	3.3120	1.0889	2.2026	3.4679	3.9067	2.6990	3.2541
C5	2.3790	2.3404	1.5371	1.3637		2.8968	2.4982	2.6737	3.3877	3.3120	2.2448	2.2026	1.0889	3.9067	3.4679	3.2541	2.6990
C6	2.4193	1.5827	2.4711	2.4982	2.8968		1.5769	3.4297	2.6629	2.2685	3.4645	3.2426	3.8410	1.1002	2.2254	1.0982	2.2422
C7	2.4193	2.4711	1.5827	2.8968	2.4982	1.5769		3.4297	2.6629	3.4645	2.2685	3.8410	3.2426	2.2254	1.1002	2.2422	1.0982
H8	1.0979	2.2320	2.2320	2.6737	2.6737	3.4297	3.4297		1.8032	2.6868	2.6868	3.5543	3.5543	3.8637	3.8637	4.3131	4.3131
H9	1.1009	2.2455	2.2455	3.3877	3.3877	2.6629	2.6629	1.8032		2.7279	2.7279	4.3872	4.3872	2.6557	2.6557	3.7461	3.7461
H10	2.2872	1.0958	3.3365	2.2448	3.3120	2.2685	3.4645	2.6868	2.7279		4.3485	2.6719	4.3391	2.5413	4.0961	2.7360	4.2454
H11	2.2872	3.3365	1.0958	3.3120	2.2448	3.4645	2.2685	2.6868	2.7279	4.3485		4.3391	2.6719	4.0961	2.5413	4.2454	2.7360
H12	3.3980	2.3362	3.4055	1.0889	2.2026	3.2426	3.8410	3.5543	4.3872	2.6719	4.3391		2.6881	4.1834	4.8867	3.1259	4.0356
H13	3.3980	3.4055	2.3362	2.2026	1.0889	3.8410	3.2426	3.5543	4.3872	4.3391	2.6719	2.6881		4.8867	4.1834	4.0356	3.1259
H14	2.8399	2.2210	3.2176	3.4679	3.9067	1.1002	2.2254	3.8637	2.6557	2.5413	4.0961	4.1834	4.8867		2.3732	1.7799	2.9865
H15	2.8399	3.2176	2.2210	3.9067	3.4679	2.2254	1.1002	3.8637	2.6557	4.0961	2.5413	4.8867	4.1834	2.3732		2.9865	1.7799
H16	3.3867	2.2319	3.2429	2.6990	3.2541	1.0982	2.2422	4.3131	3.7461	2.7360	4.2454	3.1259	4.0356	1.7799	2.9865		2.4234
H17	3.3867	3.2429	2.2319	3.2541	2.6990	2.2422	1.0982	4.3131	3.7461	4.2454	2.7360	4.0356	3.1259	2.9865	1.7799	2.4234

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.079	C1	C2	C6	100.384
C1	C2	H10	117.330	C1	C3	C5	100.079
C1	C3	C7	100.384	C1	C3	H11	117.330
C2	C1	C3	93.597	C2	C1	H8	112.608
C2	C1	H9	113.511	C2	C4	C5	107.418
C2	C4	H12	124.776	C2	C6	C7	102.908
C2	C6	H14	110.468	C2	C6	H16	111.439
C3	C1	H8	112.608	C3	C1	H9	113.511
C3	C5	C4	107.418	C3	C5	H13	124.776
C3	C7	C6	102.908	C3	C7	H15	110.468
C3	C7	H17	111.439	C4	C2	C6	106.393
C4	C2	H10	115.981	C4	C5	H13	127.455
C5	C3	C7	106.393	C5	C3	H11	115.981
C5	C4	H12	127.455	C6	C2	H10	114.536
C6	C7	H15	111.217	C6	C7	H17	112.670
C7	C3	H11	114.536	C7	C6	H14	111.217
C7	C6	H16	112.670	H8	C1	H9	110.192
H14	C6	H16	108.119	H15	C7	H17	108.119

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)