CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-271.913485
Energy at 298.15K	-271.925701
HF Energy	-270.879060
Nuclear repulsion energy	306.113903

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 QCISD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3111	15.95
2	A'	3144	3016	20.95
3	A'	3140	3013	46.88
4	A'	3136	3009	21.74
5	A'	3083	2958	50.27
6	A'	3072	2947	36.03
7	A'	1652	1585	0.87
8	A'	1512	1450	0.68
9	A'	1490	1430	2.24
10	A'	1343	1288	0.42
11	A'	1329	1275	0.70
12	A'	1214	1165	0.35
13	A'	1152	1105	3.39
14	A'	1112	1067	0.72
15	A'	1050	1007	1.11
16	A'	986	946	0.42
17	A'	978	938	0.12
18	A'	934	896	0.60
19	A'	902	866	4.23
20	A'	823	790	0.24
21	A'	789	757	4.43
22	A'	725	696	35.76
23	A'	478	458	0.73
24	A'	382	366	2.10
25	A"	3216	3086	7.33
26	A"	3136	3009	69.13
27	A"	3121	2994	2.14
28	A"	3069	2944	26.70
29	A"	1484	1424	0.42
30	A"	1381	1325	5.98
31	A"	1322	1269	1.67
32	A"	1291	1238	0.04
33	A"	1286	1234	0.41
34	A"	1249	1198	0.20
35	A"	1214	1165	0.11
36	A"	1143	1097	0.22
37	A"	1055	1013	0.55
38	A"	972	933	0.02
39	A"	956	917	0.03
40	A"	925	888	3.67
41	A"	854	819	2.59
42	A"	813	780	1.47
43	A"	673	645	0.39
44	A"	479	460	0.10
45	A"	250	240	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33778.1 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 32406.7 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 QCISD/cc-pVDZ

A	B	C
0.12996	0.11334	0.09937

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.132	0.795	0.000
C2	0.225	0.249	1.132
C3	0.225	0.249	-1.132
C4	-1.132	0.790	0.677
C5	-1.132	0.790	-0.677
C6	0.225	-1.278	0.783
C7	0.225	-1.278	-0.783
H8	1.203	1.896	0.000
H9	2.145	0.349	0.000
H10	0.516	0.481	2.169
H11	0.516	0.481	-2.169
H12	-1.975	1.012	1.340
H13	-1.975	1.012	-1.340
H14	1.135	-1.764	1.180
H15	1.135	-1.764	-1.180
H16	-0.650	-1.797	1.211
H17	-0.650	-1.797	-1.211

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5499	1.5499	2.3633	2.3633	2.3941	2.3941	1.1034	1.1063	2.2762	2.2762	3.3907	3.3907	2.8180	2.8180	3.3702	3.3702
C2	1.5499		2.2638	1.5301	2.3253	1.5661	2.4487	2.2250	2.2308	1.1014	3.3214	2.3382	3.3959	2.2094	3.1975	2.2260	3.2311
C3	1.5499	2.2638		2.3253	1.5301	2.4487	1.5661	2.2250	2.2308	3.3214	1.1014	3.3959	2.3382	3.1975	2.2094	3.2311	2.2260
C4	2.3633	1.5301	2.3253		1.3542	2.4754	2.8718	2.6710	3.3748	2.2441	3.3030	1.0951	2.1971	3.4515	3.8870	2.6847	3.2386
C5	2.3633	2.3253	1.5301	1.3542		2.8718	2.4754	2.6710	3.3748	3.3030	2.2441	2.1971	1.0951	3.8870	3.4515	3.2386	2.6847
C6	2.3941	1.5661	2.4487	2.4754	2.8718		1.5652	3.4121	2.6354	2.2579	3.4477	3.2244	3.8197	1.1054	2.2172	1.1036	2.2384
C7	2.3941	2.4487	1.5661	2.8718	2.4754	1.5652		3.4121	2.6354	3.4477	2.2579	3.8197	3.2244	2.2172	1.1054	2.2384	1.1036
H8	1.1034	2.2250	2.2250	2.6710	2.6710	3.4121	3.4121		1.8110	2.6791	2.6791	3.5602	3.5602	3.8462	3.8462	4.3052	4.3052
H9	1.1063	2.2308	2.2308	3.3748	3.3748	2.6354	2.6354	1.8110		2.7153	2.7153	4.3826	4.3826	2.6227	2.6227	3.7256	3.7256
H10	2.2762	1.1014	3.3214	2.2441	3.3030	2.2579	3.4477	2.6791	2.7153		4.3372	2.6788	4.3354	2.5296	4.0786	2.7314	4.2390
H11	2.2762	3.3214	1.1014	3.3030	2.2441	3.4477	2.2579	2.6791	2.7153	4.3372		4.3354	2.6788	4.0786	2.5296	4.2390	2.7314
H12	3.3907	2.3382	3.3959	1.0951	2.1971	3.2244	3.8197	3.5602	4.3826	2.6788	4.3354		2.6792	4.1720	4.8712	3.1088	4.0195
H13	3.3907	3.3959	2.3382	2.1971	1.0951	3.8197	3.2244	3.5602	4.3826	4.3354	2.6788	2.6792		4.8712	4.1720	4.0195	3.1088
H14	2.8180	2.2094	3.1975	3.4515	3.8870	1.1054	2.2172	3.8462	2.6227	2.5296	4.0786	4.1720	4.8712		2.3601	1.7848	2.9840
H15	2.8180	3.1975	2.2094	3.8870	3.4515	2.2172	1.1054	3.8462	2.6227	4.0786	2.5296	4.8712	4.1720	2.3601		2.9840	1.7848
H16	3.3702	2.2260	3.2311	2.6847	3.2386	1.1036	2.2384	4.3052	3.7256	2.7314	4.2390	3.1088	4.0195	1.7848	2.9840		2.4230
H17	3.3702	3.2311	2.2260	3.2386	2.6847	2.2384	1.1036	4.3052	3.7256	4.2390	2.7314	4.0195	3.1088	2.9840	1.7848	2.4230

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.220	C1	C2	C6	100.406
C1	C2	H10	117.297	C1	C3	C5	100.220
C1	C3	C7	100.406	C1	C3	H11	117.297
C2	C1	C3	93.823	C2	C1	H8	112.902
C2	C1	H9	113.185	C2	C4	C5	107.292
C2	C4	H12	125.094	C2	C6	C7	102.887
C2	C6	H14	110.400	C2	C6	H16	111.812
C3	C1	H8	112.902	C3	C1	H9	113.185
C3	C5	C4	107.292	C3	C5	H13	125.094
C3	C7	C6	102.887	C3	C7	H15	110.400
C3	C7	H17	111.812	C4	C2	C6	106.160
C4	C2	H10	116.081	C4	C5	H13	127.224
C5	C3	C7	106.160	C5	C3	H11	116.081
C5	C4	H12	127.224	C6	C2	H10	114.528
C6	C7	H15	111.071	C6	C7	H17	112.867
C7	C3	H11	114.528	C7	C6	H14	111.071
C7	C6	H16	112.867	H8	C1	H9	110.082
H14	C6	H16	107.802	H15	C7	H17	107.802

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)