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	-271.768979
Energy at 298.15K	-271.781226
HF Energy	-270.860086
Nuclear repulsion energy	308.479726

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'	3266	3080	15.83
2	A'	3184	3003	38.86
3	A'	3180	2999	24.83
4	A'	3166	2985	6.77
5	A'	3121	2943	38.94
6	A'	3107	2930	28.65
7	A'	1640	1546	0.48
8	A'	1572	1482	0.72
9	A'	1544	1456	3.10
10	A'	1371	1293	0.30
11	A'	1349	1272	1.38
12	A'	1227	1157	0.26
13	A'	1178	1111	5.65
14	A'	1140	1075	0.94
15	A'	1071	1010	1.33
16	A'	1012	954	0.29
17	A'	990	934	0.34
18	A'	950	895	0.87
19	A'	919	867	4.66
20	A'	849	801	0.54
21	A'	799	754	3.25
22	A'	733	692	40.57
23	A'	485	458	1.08
24	A'	386	364	2.41
25	A"	3242	3058	5.98
26	A"	3169	2988	0.03
27	A"	3163	2983	57.56
28	A"	3111	2934	21.04
29	A"	1550	1461	0.76
30	A"	1403	1323	8.04
31	A"	1341	1265	2.78
32	A"	1321	1246	0.01
33	A"	1313	1238	0.43
34	A"	1271	1199	0.47
35	A"	1224	1154	0.07
36	A"	1170	1103	0.21
37	A"	1078	1017	0.52
38	A"	995	938	0.00
39	A"	977	921	0.18
40	A"	911	859	4.75
41	A"	870	820	2.82
42	A"	821	774	1.36
43	A"	682	643	0.45
44	A"	486	458	0.17
45	A"	252	238	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34293.0 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 32338.3 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
0.13173	0.11523	0.10100

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	1.122	0.792	0.000
C2	0.222	0.250	1.124
C3	0.222	0.250	-1.124
C4	-1.121	0.781	0.674
C5	-1.121	0.781	-0.674
C6	0.222	-1.269	0.777
C7	0.222	-1.269	-0.777
H8	1.185	1.885	0.000
H9	2.130	0.359	0.000
H10	0.512	0.480	2.153
H11	0.512	0.480	-2.153
H12	-1.961	0.987	1.331
H13	-1.961	0.987	-1.331
H14	1.123	-1.752	1.172
H15	1.123	-1.752	-1.172
H16	-0.645	-1.782	1.203
H17	-0.645	-1.782	-1.203

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5383	1.5383	2.3419	2.3419	2.3798	2.3798	1.0941	1.0972	2.2591	2.2591	3.3641	3.3641	2.8018	2.8018	3.3459	3.3459
C2	1.5383		2.2472	1.5126	2.3061	1.5582	2.4330	2.2051	2.2167	1.0935	3.2971	2.3140	3.3669	2.1958	3.1766	2.2101	3.2083
C3	1.5383	2.2472		2.3061	1.5126	2.4330	1.5582	2.2051	2.2167	3.2971	1.0935	3.3669	2.3140	3.1766	2.1958	3.2083	2.2101
C4	2.3419	1.5126	2.3061		1.3484	2.4535	2.8486	2.6437	3.3466	2.2232	3.2784	1.0863	2.1838	3.4206	3.8551	2.6601	3.2127
C5	2.3419	2.3061	1.5126	1.3484		2.8486	2.4535	2.6437	3.3466	3.2784	2.2232	2.1838	1.0863	3.8551	3.4206	3.2127	2.6601
C6	2.3798	1.5582	2.4330	2.4535	2.8486		1.5535	3.3880	2.6255	2.2442	3.4242	3.1883	3.7816	1.0956	2.2007	1.0936	2.2215
C7	2.3798	2.4330	1.5582	2.8486	2.4535	1.5535		3.3880	2.6255	3.4242	2.2442	3.7816	3.1883	2.2007	1.0956	2.2215	1.0936
H8	1.0941	2.2051	2.2051	2.6437	2.6437	3.3880	3.3880		1.7946	2.6572	2.6572	3.5326	3.5326	3.8218	3.8218	4.2707	4.2707
H9	1.0972	2.2167	2.2167	3.3466	3.3466	2.6255	2.6255	1.7946		2.6956	2.6956	4.3480	4.3480	2.6165	2.6165	3.7052	3.7052
H10	2.2591	1.0935	3.2971	2.2232	3.2784	2.2442	3.4242	2.6572	2.6956		4.3053	2.6553	4.3023	2.5131	4.0511	2.7117	4.2089
H11	2.2591	3.2971	1.0935	3.2784	2.2232	3.4242	2.2442	2.6572	2.6956	4.3053		4.3023	2.6553	4.0511	2.5131	4.2089	2.7117
H12	3.3641	2.3140	3.3669	1.0863	2.1838	3.1883	3.7816	3.5326	4.3480	2.6553	4.3023		2.6617	4.1277	4.8249	3.0682	3.9774
H13	3.3641	3.3669	2.3140	2.1838	1.0863	3.7816	3.1883	3.5326	4.3480	4.3023	2.6553	2.6617		4.8249	4.1277	3.9774	3.0682
H14	2.8018	2.1958	3.1766	3.4206	3.8551	1.0956	2.2007	3.8218	2.6165	2.5131	4.0511	4.1277	4.8249		2.3449	1.7678	2.9612
H15	2.8018	3.1766	2.1958	3.8551	3.4206	2.2007	1.0956	3.8218	2.6165	4.0511	2.5131	4.8249	4.1277	2.3449		2.9612	1.7678
H16	3.3459	2.2101	3.2083	2.6601	3.2127	1.0936	2.2215	4.2707	3.7052	2.7117	4.2089	3.0682	3.9774	1.7678	2.9612		2.4067
H17	3.3459	3.2083	2.2101	3.2127	2.6601	2.2215	1.0936	4.2707	3.7052	4.2089	2.7117	3.9774	3.0682	2.9612	1.7678	2.4067

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.274	C1	C2	C6	100.441
C1	C2	H10	117.268	C1	C3	C5	100.274
C1	C3	C7	100.441	C1	C3	H11	117.268
C2	C1	C3	93.840	C2	C1	H8	112.698
C2	C1	H9	113.451	C2	C4	C5	107.284
C2	C4	H12	125.024	C2	C6	C7	102.861
C2	C6	H14	110.449	C2	C6	H16	111.706
C3	C1	H8	112.698	C3	C1	H9	113.451
C3	C5	C4	107.284	C3	C5	H13	125.024
C3	C7	C6	102.861	C3	C7	H15	110.449
C3	C7	H17	111.706	C4	C2	C6	106.052
C4	C2	H10	116.166	C4	C5	H13	127.188
C5	C3	C7	106.052	C5	C3	H11	116.166
C5	C4	H12	127.188	C6	C2	H10	114.486
C6	C7	H15	111.171	C6	C7	H17	112.959
C7	C3	H11	114.486	C7	C6	H14	111.171
C7	C6	H16	112.959	H8	C1	H9	109.963
H14	C6	H16	107.700	H15	C7	H17	107.700

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)