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	-271.912059
Energy at 298.15K	-271.924347
HF Energy	-270.876820
Nuclear repulsion energy	308.042646

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'	3288	3095	19.82
2	A'	3187	3000	33.86
3	A'	3182	2996	59.33
4	A'	3178	2991	3.74
5	A'	3128	2944	50.35
6	A'	3116	2933	35.61
7	A'	1677	1578	0.70
8	A'	1572	1480	0.27
9	A'	1549	1458	1.13
10	A'	1379	1298	0.56
11	A'	1359	1279	0.45
12	A'	1243	1170	0.45
13	A'	1180	1111	3.35
14	A'	1144	1077	0.57
15	A'	1073	1010	1.11
16	A'	1003	944	0.37
17	A'	988	930	0.23
18	A'	946	890	0.62
19	A'	913	860	3.89
20	A'	843	794	0.16
21	A'	800	753	3.39
22	A'	740	697	34.92
23	A'	484	456	0.65
24	A'	389	366	1.77
25	A"	3262	3071	8.66
26	A"	3174	2988	69.80
27	A"	3166	2980	3.64
28	A"	3115	2933	26.70
29	A"	1547	1457	0.17
30	A"	1412	1329	5.73
31	A"	1353	1274	1.49
32	A"	1330	1252	0.00
33	A"	1323	1245	0.29
34	A"	1278	1203	0.29
35	A"	1238	1165	0.10
36	A"	1173	1104	0.23
37	A"	1079	1016	0.66
38	A"	992	933	0.01
39	A"	971	914	0.02
40	A"	935	881	3.88
41	A"	864	814	2.16
42	A"	823	775	1.22
43	A"	681	642	0.35
44	A"	485	457	0.12
45	A"	254	239	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34406.9 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 32390.7 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
0.13158	0.11459	0.10047

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	0.791	0.000
C2	0.223	0.247	1.126
C3	0.223	0.247	-1.126
C4	-1.125	0.787	0.672
C5	-1.125	0.787	-0.672
C6	0.223	-1.273	0.779
C7	0.223	-1.273	-0.779
H8	1.195	1.879	0.000
H9	2.128	0.354	0.000
H10	0.511	0.476	2.151
H11	0.511	0.476	-2.151
H12	-1.956	1.008	1.328
H13	-1.956	1.008	-1.328
H14	1.121	-1.755	1.172
H15	1.121	-1.755	-1.172
H16	-0.642	-1.786	1.202
H17	-0.642	-1.786	-1.202

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5422	1.5422	2.3495	2.3495	2.3835	2.3835	1.0903	1.0932	2.2593	2.2593	3.3633	3.3633	2.8026	2.8026	3.3474	3.3474
C2	1.5422		2.2519	1.5218	2.3116	1.5593	2.4372	2.2079	2.2155	1.0891	3.2976	2.3173	3.3692	2.1948	3.1773	2.2102	3.2090
C3	1.5422	2.2519		2.3116	1.5218	2.4372	1.5593	2.2079	2.2155	3.2976	1.0891	3.3692	2.3173	3.1773	2.1948	3.2090	2.2102
C4	2.3495	1.5218	2.3116		1.3445	2.4647	2.8582	2.6510	3.3503	2.2271	3.2778	1.0815	2.1774	3.4292	3.8614	2.6709	3.2196
C5	2.3495	2.3116	1.5218	1.3445		2.8582	2.4647	2.6510	3.3503	3.2778	2.2271	2.1774	1.0815	3.8614	3.4292	3.2196	2.6709
C6	2.3835	1.5593	2.4372	2.4647	2.8582		1.5581	3.3891	2.6235	2.2419	3.4248	3.2025	3.7940	1.0922	2.2011	1.0904	2.2213
C7	2.3835	2.4372	1.5593	2.8582	2.4647	1.5581		3.3891	2.6235	3.4248	2.2419	3.7940	3.2025	2.2011	1.0922	2.2213	1.0904
H8	1.0903	2.2079	2.2079	2.6510	2.6510	3.3891	3.3891		1.7876	2.6574	2.6574	3.5290	3.5290	3.8189	3.8189	4.2714	4.2714
H9	1.0932	2.2155	2.2155	3.3503	3.3503	2.6235	2.6235	1.7876		2.6941	2.6941	4.3445	4.3445	2.6145	2.6145	3.7003	3.7003
H10	2.2593	1.0891	3.2976	2.2271	3.2778	2.2419	3.4248	2.6574	2.6941		4.3021	2.6545	4.2982	2.5122	4.0490	2.7102	4.2055
H11	2.2593	3.2976	1.0891	3.2778	2.2271	3.4248	2.2419	2.6574	2.6941	4.3021		4.2982	2.6545	4.0490	2.5122	4.2055	2.7102
H12	3.3633	2.3173	3.3692	1.0815	2.1774	3.2025	3.7940	3.5290	4.3445	2.6545	4.2982		2.6563	4.1389	4.8328	3.0903	3.9918
H13	3.3633	3.3692	2.3173	2.1774	1.0815	3.7940	3.2025	3.5290	4.3445	4.2982	2.6545	2.6563		4.8328	4.1389	3.9918	3.0903
H14	2.8026	2.1948	3.1773	3.4292	3.8614	1.0922	2.2011	3.8189	2.6145	2.5122	4.0490	4.1389	4.8328		2.3438	1.7630	2.9566
H15	2.8026	3.1773	2.1948	3.8614	3.4292	2.2011	1.0922	3.8189	2.6145	4.0490	2.5122	4.8328	4.1389	2.3438		2.9566	1.7630
H16	3.3474	2.2102	3.2090	2.6709	3.2196	1.0904	2.2213	4.2714	3.7003	2.7102	4.2055	3.0903	3.9918	1.7630	2.9566		2.4036
H17	3.3474	3.2090	2.2102	3.2196	2.6709	2.2213	1.0904	4.2714	3.7003	4.2055	2.7102	3.9918	3.0903	2.9566	1.7630	2.4036

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.134	C1	C2	C6	100.438
C1	C2	H10	117.281	C1	C3	C5	100.134
C1	C3	C7	100.438	C1	C3	H11	117.281
C2	C1	C3	93.789	C2	C1	H8	112.889
C2	C1	H9	113.317	C2	C4	C5	107.347
C2	C4	H12	124.928	C2	C6	C7	102.855
C2	C6	H14	110.506	C2	C6	H16	111.834
C3	C1	H8	112.889	C3	C1	H9	113.317
C3	C5	C4	107.347	C3	C5	H13	124.928
C3	C7	C6	102.855	C3	C7	H15	110.506
C3	C7	H17	111.834	C4	C2	C6	106.245
C4	C2	H10	116.099	C4	C5	H13	127.335
C5	C3	C7	106.245	C5	C3	H11	116.099
C5	C4	H12	127.335	C6	C2	H10	114.499
C6	C7	H15	111.083	C6	C7	H17	112.813
C7	C3	H11	114.499	C7	C6	H14	111.083
C7	C6	H16	112.813	H8	C1	H9	109.909
H14	C6	H16	107.754	H15	C7	H17	107.754

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)