CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-271.847213
Energy at 298.15K	-271.859390
HF Energy	-270.879129
Nuclear repulsion energy	306.932535

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3103	13.55
2	A'	3173	3022	37.11
3	A'	3169	3019	26.04
4	A'	3160	3010	6.33
5	A'	3104	2957	42.16
6	A'	3090	2943	32.34
7	A'	1612	1536	0.79
8	A'	1501	1429	0.86
9	A'	1476	1406	3.53
10	A'	1328	1265	0.26
11	A'	1316	1254	1.36
12	A'	1188	1132	0.16
13	A'	1146	1092	4.69
14	A'	1105	1052	0.98
15	A'	1044	994	1.14
16	A'	993	946	0.23
17	A'	977	930	0.24
18	A'	936	892	0.61
19	A'	906	863	4.62
20	A'	821	782	0.49
21	A'	785	747	4.47
22	A'	718	684	37.93
23	A'	475	452	0.82
24	A'	376	358	2.32
25	A"	3232	3078	5.55
26	A"	3157	3007	38.44
27	A"	3155	3005	20.22
28	A"	3092	2945	23.30
29	A"	1475	1405	0.70
30	A"	1371	1306	6.48
31	A"	1304	1242	2.10
32	A"	1279	1219	0.02
33	A"	1272	1211	0.48
34	A"	1237	1178	0.38
35	A"	1197	1140	0.12
36	A"	1138	1084	0.17
37	A"	1048	999	0.41
38	A"	972	926	0.00
39	A"	960	915	0.17
40	A"	912	869	4.16
41	A"	858	817	3.09
42	A"	808	770	1.23
43	A"	671	639	0.51
44	A"	478	455	0.13
45	A"	245	234	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33757.5 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 32154.0 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/cc-pVDZ

A	B	C
0.13037	0.11421	0.10008

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.128	0.795	0.000
C2	0.224	0.252	1.129
C3	0.224	0.252	-1.129
C4	-1.127	0.783	0.679
C5	-1.127	0.783	-0.679
C6	0.224	-1.274	0.780
C7	0.224	-1.274	-0.780
H8	1.192	1.896	0.000
H9	2.140	0.351	0.000
H10	0.516	0.481	2.165
H11	0.516	0.481	-2.165
H12	-1.976	0.989	1.338
H13	-1.976	0.989	-1.338
H14	1.134	-1.757	1.176
H15	1.134	-1.757	-1.176
H16	-0.649	-1.789	1.210
H17	-0.649	-1.789	-1.210

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5453	1.5453	2.3552	2.3552	2.3886	2.3886	1.1022	1.1050	2.2717	2.2717	3.3860	3.3860	2.8103	2.8103	3.3619	3.3619
C2	1.5453		2.2586	1.5199	2.3193	1.5648	2.4433	2.2170	2.2258	1.1004	3.3152	2.3299	3.3873	2.2053	3.1902	2.2211	3.2249
C3	1.5453	2.2586		2.3193	1.5199	2.4433	1.5648	2.2170	2.2258	3.3152	1.1004	3.3873	2.3299	3.1902	2.2053	3.2249	2.2211
C4	2.3552	1.5199	2.3193		1.3589	2.4627	2.8607	2.6603	3.3644	2.2356	3.2988	1.0944	2.1988	3.4363	3.8737	2.6692	3.2270
C5	2.3552	2.3193	1.5199	1.3589		2.8607	2.4627	2.6603	3.3644	3.2988	2.2356	2.1988	1.0944	3.8737	3.4363	3.2270	2.6692
C6	2.3886	1.5648	2.4433	2.4627	2.8607		1.5591	3.4042	2.6297	2.2550	3.4403	3.2049	3.8006	1.1037	2.2106	1.1018	2.2333
C7	2.3886	2.4433	1.5648	2.8607	2.4627	1.5591		3.4042	2.6297	3.4403	2.2550	3.8006	3.2049	2.2106	1.1037	2.2333	1.1018
H8	1.1022	2.2170	2.2170	2.6603	2.6603	3.4042	3.4042		1.8125	2.6729	2.6729	3.5568	3.5568	3.8378	3.8378	4.2932	4.2932
H9	1.1050	2.2258	2.2258	3.3644	3.3644	2.6297	2.6297	1.8125		2.7093	2.7093	4.3747	4.3747	2.6150	2.6150	3.7177	3.7177
H10	2.2717	1.1004	3.3152	2.2356	3.2988	2.2550	3.4403	2.6729	2.7093		4.3301	2.6745	4.3293	2.5236	4.0690	2.7248	4.2314
H11	2.2717	3.3152	1.1004	3.2988	2.2356	3.4403	2.2550	2.6729	2.7093	4.3301		4.3293	2.6745	4.0690	2.5236	4.2314	2.7248
H12	3.3860	2.3299	3.3873	1.0944	2.1988	3.2049	3.8006	3.5568	4.3747	2.6745	4.3293		2.6765	4.1515	4.8511	3.0809	3.9962
H13	3.3860	3.3873	2.3299	2.1988	1.0944	3.8006	3.2049	3.5568	4.3747	4.3293	2.6745	2.6765		4.8511	4.1515	3.9962	3.0809
H14	2.8103	2.2053	3.1902	3.4363	3.8737	1.1037	2.2106	3.8378	2.6150	2.5236	4.0690	4.1515	4.8511		2.3528	1.7836	2.9792
H15	2.8103	3.1902	2.2053	3.8737	3.4363	2.2106	1.1037	3.8378	2.6150	4.0690	2.5236	4.8511	4.1515	2.3528		2.9792	1.7836
H16	3.3619	2.2211	3.2249	2.6692	3.2270	1.1018	2.2333	4.2932	3.7177	2.7248	4.2314	3.0809	3.9962	1.7836	2.9792		2.4203
H17	3.3619	3.2249	2.2211	3.2270	2.6692	2.2333	1.1018	4.2932	3.7177	4.2314	2.7248	3.9962	3.0809	2.9792	1.7836	2.4203

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.408	C1	C2	C6	100.349
C1	C2	H10	117.334	C1	C3	C5	100.408
C1	C3	C7	100.349	C1	C3	H11	117.334
C2	C1	C3	93.905	C2	C1	H8	112.656
C2	C1	H9	113.197	C2	C4	C5	107.215
C2	C4	H12	125.268	C2	C6	C7	102.915
C2	C6	H14	110.269	C2	C6	H16	111.628
C3	C1	H8	112.656	C3	C1	H9	113.197
C3	C5	C4	107.215	C3	C5	H13	125.268
C3	C7	C6	102.915	C3	C7	H15	110.269
C3	C7	H17	111.628	C4	C2	C6	105.939
C4	C2	H10	116.198	C4	C5	H13	127.013
C5	C3	C7	105.939	C5	C3	H11	116.198
C5	C4	H12	127.013	C6	C2	H10	114.449
C6	C7	H15	111.073	C6	C7	H17	113.003
C7	C3	H11	114.449	C7	C6	H14	111.073
C7	C6	H16	113.003	H8	C1	H9	110.402
H14	C6	H16	107.935	H15	C7	H17	107.935

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)