CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-271.830589
Energy at 298.15K	-271.842846
HF Energy	-270.860015
Nuclear repulsion energy	307.611556

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3085	19.47
2	A'	3140	2991	27.16
3	A'	3136	2986	58.60
4	A'	3132	2983	5.52
5	A'	3085	2938	48.17
6	A'	3074	2928	32.40
7	A'	1671	1591	0.48
8	A'	1568	1493	0.75
9	A'	1543	1469	2.45
10	A'	1374	1309	0.25
11	A'	1353	1289	0.90
12	A'	1241	1181	0.50
13	A'	1177	1121	4.33
14	A'	1141	1086	0.76
15	A'	1072	1021	1.29
16	A'	1003	955	0.49
17	A'	987	940	0.20
18	A'	945	900	0.92
19	A'	914	870	4.51
20	A'	845	805	0.30
21	A'	801	763	3.35
22	A'	737	702	38.37
23	A'	487	464	0.92
24	A'	390	371	2.22
25	A"	3215	3061	8.71
26	A"	3130	2981	67.40
27	A"	3119	2971	3.23
28	A"	3073	2926	24.71
29	A"	1543	1470	0.59
30	A"	1404	1337	7.42
31	A"	1348	1284	2.55
32	A"	1323	1260	0.03
33	A"	1316	1253	0.42
34	A"	1273	1212	0.27
35	A"	1234	1175	0.09
36	A"	1168	1112	0.27
37	A"	1079	1027	0.61
38	A"	991	944	0.00
39	A"	969	923	0.09
40	A"	923	879	4.00
41	A"	864	823	2.78
42	A"	823	784	1.49
43	A"	682	649	0.35
44	A"	486	463	0.13
45	A"	256	243	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34135.0 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 32506.7 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/6-31G*

A	B	C
0.13123	0.11438	0.10030

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.126	0.792	0.000
C2	0.223	0.247	1.126
C3	0.223	0.247	-1.126
C4	-1.126	0.787	0.672
C5	-1.126	0.787	-0.672
C6	0.223	-1.273	0.780
C7	0.223	-1.273	-0.780
H8	1.195	1.886	0.000
H9	2.136	0.357	0.000
H10	0.512	0.479	2.157
H11	0.512	0.479	-2.157
H12	-1.962	1.007	1.333
H13	-1.962	1.007	-1.333
H14	1.125	-1.759	1.176
H15	1.125	-1.759	-1.176
H16	-0.645	-1.789	1.206
H17	-0.645	-1.789	-1.206

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5430	1.5430	2.3503	2.3503	2.3853	2.3853	1.0963	1.0994	2.2646	2.2646	3.3704	3.3704	2.8096	2.8096	3.3548	3.3548
C2	1.5430		2.2529	1.5224	2.3125	1.5599	2.4385	2.2135	2.2220	1.0954	3.3046	2.3229	3.3765	2.2004	3.1847	2.2155	3.2156
C3	1.5430	2.2529		2.3125	1.5224	2.4385	1.5599	2.2135	2.2220	3.3046	1.0954	3.3765	2.3229	3.1847	2.2004	3.2156	2.2155
C4	2.3503	1.5224	2.3125		1.3449	2.4650	2.8589	2.6550	3.3577	2.2323	3.2842	1.0880	2.1836	3.4354	3.8686	2.6740	3.2238
C5	2.3503	2.3125	1.5224	1.3449		2.8589	2.4650	2.6550	3.3577	3.2842	2.2323	2.1836	1.0880	3.8686	3.4354	3.2238	2.6740
C6	2.3853	1.5599	2.4385	2.4650	2.8589		1.5593	3.3965	2.6308	2.2481	3.4324	3.2066	3.7998	1.0982	2.2079	1.0964	2.2275
C7	2.3853	2.4385	1.5599	2.8589	2.4650	1.5593		3.3965	2.6308	3.4324	2.2481	3.7998	3.2066	2.2079	1.0982	2.2275	1.0964
H8	1.0963	2.2135	2.2135	2.6550	2.6550	3.3965	3.3965		1.7957	2.6645	2.6645	3.5381	3.5381	3.8313	3.8313	4.2837	4.2837
H9	1.0994	2.2220	2.2220	3.3577	3.3577	2.6308	2.6308	1.7957		2.7025	2.7025	4.3577	4.3577	2.6233	2.6233	3.7136	3.7136
H10	2.2646	1.0954	3.3046	2.2323	3.2842	2.2481	3.4324	2.6645	2.7025		4.3146	2.6611	4.3106	2.5196	4.0621	2.7190	4.2185
H11	2.2646	3.3046	1.0954	3.2842	2.2323	3.4324	2.2481	2.6645	2.7025	4.3146		4.3106	2.6611	4.0621	2.5196	4.2185	2.7190
H12	3.3704	2.3229	3.3765	1.0880	2.1836	3.2066	3.7998	3.5381	4.3577	2.6611	4.3106		2.6654	4.1479	4.8452	3.0932	3.9993
H13	3.3704	3.3765	2.3229	2.1836	1.0880	3.7998	3.2066	3.5381	4.3577	4.3106	2.6611	2.6654		4.8452	4.1479	3.9993	3.0932
H14	2.8096	2.2004	3.1847	3.4354	3.8686	1.0982	2.2079	3.8313	2.6233	2.5196	4.0621	4.1479	4.8452		2.3529	1.7707	2.9679
H15	2.8096	3.1847	2.2004	3.8686	3.4354	2.2079	1.0982	3.8313	2.6233	4.0621	2.5196	4.8452	4.1479	2.3529		2.9679	1.7707
H16	3.3548	2.2155	3.2156	2.6740	3.2238	1.0964	2.2275	4.2837	3.7136	2.7190	4.2185	3.0932	3.9993	1.7707	2.9679		2.4110
H17	3.3548	3.2156	2.2155	3.2238	2.6740	2.2275	1.0964	4.2837	3.7136	4.2185	2.7190	3.9993	3.0932	2.9679	1.7707	2.4110

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.122	C1	C2	C6	100.482
C1	C2	H10	117.246	C1	C3	C5	100.122
C1	C3	C7	100.482	C1	C3	H11	117.246
C2	C1	C3	93.783	C2	C1	H8	112.908
C2	C1	H9	113.407	C2	C4	C5	107.352
C2	C4	H12	124.884	C2	C6	C7	102.847
C2	C6	H14	110.543	C2	C6	H16	111.853
C3	C1	H8	112.908	C3	C1	H9	113.407
C3	C5	C4	107.352	C3	C5	H13	124.884
C3	C7	C6	102.847	C3	C7	H15	110.543
C3	C7	H17	111.853	C4	C2	C6	106.206
C4	C2	H10	116.071	C4	C5	H13	127.364
C5	C3	C7	106.206	C5	C3	H11	116.071
C5	C4	H12	127.364	C6	C2	H10	114.566
C6	C7	H15	111.181	C6	C7	H17	112.858
C7	C3	H11	114.566	C7	C6	H14	111.181
C7	C6	H16	112.858	H8	C1	H9	109.735
H14	C6	H16	107.579	H15	C7	H17	107.579

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)