CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-272.118605
Energy at 298.15K	-272.130806
HF Energy	-270.948774
Nuclear repulsion energy	309.201376

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3086	12.81
2	A'	3164	3005	39.68
3	A'	3161	3001	14.68
4	A'	3157	2998	10.36
5	A'	3101	2944	42.31
6	A'	3084	2928	32.95
7	A'	1604	1523	1.60
8	A'	1516	1440	0.94
9	A'	1491	1415	5.15
10	A'	1328	1261	0.43
11	A'	1315	1248	1.74
12	A'	1185	1125	0.12
13	A'	1150	1092	5.08
14	A'	1112	1056	1.21
15	A'	1042	989	1.03
16	A'	992	942	0.41
17	A'	969	920	0.55
18	A'	931	884	0.87
19	A'	900	854	5.65
20	A'	825	783	0.42
21	A'	782	742	5.08
22	A'	726	689	41.07
23	A'	473	449	0.98
24	A'	375	356	2.69
25	A"	3225	3062	5.33
26	A"	3155	2996	50.19
27	A"	3148	2989	3.64
28	A"	3090	2934	23.10
29	A"	1494	1418	1.15
30	A"	1371	1302	8.66
31	A"	1303	1237	2.35
32	A"	1289	1224	0.35
33	A"	1280	1215	0.96
34	A"	1241	1178	0.65
35	A"	1189	1129	0.14
36	A"	1144	1086	0.24
37	A"	1054	1001	0.45
38	A"	975	926	0.00
39	A"	959	911	0.01
40	A"	927	880	4.78
41	A"	856	812	3.86
42	A"	807	766	1.18
43	A"	673	639	0.57
44	A"	481	457	0.14
45	A"	247	234	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33769.2 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 32063.8 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-pVTZ

A	B	C
0.13203	0.11581	0.10160

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.123	0.791	0.000
C2	0.222	0.253	1.123
C3	0.222	0.253	-1.123
C4	-1.120	0.775	0.673
C5	-1.120	0.775	-0.673
C6	0.222	-1.265	0.776
C7	0.222	-1.265	-0.776
H8	1.188	1.878	0.000
H9	2.120	0.347	0.000
H10	0.512	0.481	2.145
H11	0.512	0.481	-2.145
H12	-1.962	0.972	1.321
H13	-1.962	0.972	-1.321
H14	1.121	-1.742	1.166
H15	1.121	-1.742	-1.166
H16	-0.641	-1.773	1.199
H17	-0.641	-1.773	-1.199

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5369	1.5369	2.3417	2.3417	2.3753	2.3753	1.0889	1.0914	2.2523	2.2523	3.3605	3.3605	2.7888	2.7888	3.3358	3.3358
C2	1.5369		2.2468	1.5095	2.3025	1.5579	2.4315	2.1988	2.2067	1.0864	3.2896	2.3080	3.3562	2.1886	3.1671	2.2043	3.2009
C3	1.5369	2.2468		2.3025	1.5095	2.4315	1.5579	2.1988	2.2067	3.2896	1.0864	3.3562	2.3080	3.1671	2.1886	3.2009	2.2043
C4	2.3417	1.5095	2.3025		1.3454	2.4448	2.8397	2.6450	3.3364	2.2178	3.2698	1.0806	2.1732	3.4064	3.8395	2.6459	3.1978
C5	2.3417	2.3025	1.5095	1.3454		2.8397	2.4448	2.6450	3.3364	3.2698	2.2178	2.1732	1.0806	3.8395	3.4064	3.1978	2.6459
C6	2.3753	1.5579	2.4315	2.4448	2.8397		1.5511	3.3788	2.6077	2.2384	3.4155	3.1739	3.7646	1.0899	2.1922	1.0879	2.2141
C7	2.3753	2.4315	1.5579	2.8397	2.4448	1.5511		3.3788	2.6077	3.4155	2.2384	3.7646	3.1739	2.1922	1.0899	2.2141	1.0879
H8	1.0889	2.1988	2.1988	2.6450	2.6450	3.3788	3.3788		1.7926	2.6481	2.6481	3.5338	3.5338	3.8040	3.8040	4.2565	4.2565
H9	1.0914	2.2067	2.2067	3.3364	3.3364	2.6077	2.6077	1.7926		2.6844	2.6844	4.3352	4.3352	2.5922	2.5922	3.6818	3.6818
H10	2.2523	1.0864	3.2896	2.2178	3.2698	2.2384	3.4155	2.6481	2.6844		4.2910	2.6531	4.2869	2.5043	4.0349	2.7034	4.1947
H11	2.2523	3.2896	1.0864	3.2698	2.2178	3.4155	2.2384	2.6481	2.6844	4.2910		4.2869	2.6531	4.0349	2.5043	4.1947	2.7034
H12	3.3605	2.3080	3.3562	1.0806	2.1732	3.1739	3.7646	3.5338	4.3352	2.6531	4.2869		2.6424	4.1103	4.8018	3.0486	3.9533
H13	3.3605	3.3562	2.3080	2.1732	1.0806	3.7646	3.1739	3.5338	4.3352	4.2869	2.6531	2.6424		4.8018	4.1103	3.9533	3.0486
H14	2.7888	2.1886	3.1671	3.4064	3.8395	1.0899	2.1922	3.8040	2.5922	2.5043	4.0349	4.1103	4.8018		2.3325	1.7635	2.9499
H15	2.7888	3.1671	2.1886	3.8395	3.4064	2.1922	1.0899	3.8040	2.5922	4.0349	2.5043	4.8018	4.1103	2.3325		2.9499	1.7635
H16	3.3358	2.2043	3.2009	2.6459	3.1978	1.0879	2.2141	4.2565	3.6818	2.7034	4.1947	3.0486	3.9533	1.7635	2.9499		2.3974
H17	3.3358	3.2009	2.2043	3.1978	2.6459	2.2141	1.0879	4.2565	3.6818	4.1947	2.7034	3.9533	3.0486	2.9499	1.7635	2.3974

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.468	C1	C2	C6	100.262
C1	C2	H10	117.278	C1	C3	C5	100.468
C1	C3	C7	100.262	C1	C3	H11	117.278
C2	C1	C3	93.931	C2	C1	H8	112.613
C2	C1	H9	113.102	C2	C4	C5	107.373
C2	C4	H12	125.212	C2	C6	C7	102.903
C2	C6	H14	110.248	C2	C6	H16	111.612
C3	C1	H8	112.613	C3	C1	H9	113.102
C3	C5	C4	107.373	C3	C5	H13	125.212
C3	C7	C6	102.903	C3	C7	H15	110.248
C3	C7	H17	111.612	C4	C2	C6	105.685
C4	C2	H10	116.438	C4	C5	H13	126.880
C5	C3	C7	105.685	C5	C3	H11	116.438
C5	C4	H12	126.880	C6	C2	H10	114.488
C6	C7	H15	111.008	C6	C7	H17	112.890
C7	C3	H11	114.488	C7	C6	H14	111.008
C7	C6	H16	112.890	H8	C1	H9	110.610
H14	C6	H16	108.146	H15	C7	H17	108.146

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2/cc-pVTZ

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-pVTZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)