CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-272.073140
Energy at 298.15K	-272.085368
HF Energy	-270.921184
Nuclear repulsion energy	308.488434

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=FULL/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3084	15.36
2	A'	3169	3006	44.18
3	A'	3165	3002	23.60
4	A'	3156	2994	6.00
5	A'	3103	2944	43.99
6	A'	3087	2929	33.95
7	A'	1607	1525	0.93
8	A'	1527	1448	0.96
9	A'	1505	1428	4.96
10	A'	1341	1273	0.43
11	A'	1325	1257	1.90
12	A'	1199	1137	0.31
13	A'	1158	1098	5.15
14	A'	1112	1055	1.11
15	A'	1052	998	1.08
16	A'	997	946	0.31
17	A'	979	929	0.43
18	A'	940	892	0.84
19	A'	908	861	5.05
20	A'	831	788	0.47
21	A'	789	749	4.12
22	A'	726	689	44.16
23	A'	480	456	1.01
24	A'	380	361	2.79
25	A"	3226	3060	6.29
26	A"	3154	2991	37.67
27	A"	3151	2989	23.26
28	A"	3093	2934	24.47
29	A"	1502	1425	1.03
30	A"	1377	1306	8.60
31	A"	1314	1246	3.66
32	A"	1291	1224	0.24
33	A"	1285	1219	0.12
34	A"	1246	1182	0.54
35	A"	1202	1140	0.06
36	A"	1151	1092	0.24
37	A"	1055	1001	0.40
38	A"	982	931	0.00
39	A"	964	915	0.13
40	A"	918	871	4.26
41	A"	861	817	3.74
42	A"	812	770	1.12
43	A"	674	639	0.46
44	A"	481	456	0.12
45	A"	248	235	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33885.7 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 32144.0 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=FULL/6-311G**

A	B	C
0.13159	0.11531	0.10107

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.123	0.792	0.000
C2	0.223	0.251	1.125
C3	0.223	0.251	-1.125
C4	-1.122	0.778	0.675
C5	-1.122	0.778	-0.675
C6	0.223	-1.268	0.777
C7	0.223	-1.268	-0.777
H8	1.184	1.884	0.000
H9	2.127	0.351	0.000
H10	0.513	0.481	2.152
H11	0.513	0.481	-2.152
H12	-1.963	0.983	1.330
H13	-1.963	0.983	-1.330
H14	1.126	-1.747	1.170
H15	1.126	-1.747	-1.170
H16	-0.646	-1.778	1.201
H17	-0.646	-1.778	-1.201

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5385	1.5385	2.3445	2.3445	2.3792	2.3792	1.0935	1.0964	2.2582	2.2582	3.3656	3.3656	2.7963	2.7963	3.3432	3.3432
C2	1.5385		2.2493	1.5132	2.3078	1.5591	2.4347	2.2030	2.2130	1.0917	3.2973	2.3142	3.3672	2.1937	3.1742	2.2087	3.2066
C3	1.5385	2.2493		2.3078	1.5132	2.4347	1.5591	2.2030	2.2130	3.2973	1.0917	3.3672	2.3142	3.1742	2.1937	3.2066	2.2087
C4	2.3445	1.5132	2.3078		1.3498	2.4513	2.8474	2.6450	3.3455	2.2232	3.2790	1.0851	2.1835	3.4173	3.8518	2.6526	3.2061
C5	2.3445	2.3078	1.5132	1.3498		2.8474	2.4513	2.6450	3.3455	3.2790	2.2232	2.1835	1.0851	3.8518	3.4173	3.2061	2.6526
C6	2.3792	1.5591	2.4347	2.4513	2.8474		1.5547	3.3861	2.6170	2.2439	3.4243	3.1861	3.7797	1.0948	2.1992	1.0928	2.2202
C7	2.3792	2.4347	1.5591	2.8474	2.4513	1.5547		3.3861	2.6170	3.4243	2.2439	3.7797	3.1861	2.1992	1.0948	2.2202	1.0928
H8	1.0935	2.2030	2.2030	2.6450	2.6450	3.3861	3.3861		1.8000	2.6549	2.6549	3.5330	3.5330	3.8158	3.8158	4.2660	4.2660
H9	1.0964	2.2130	2.2130	3.3455	3.3455	2.6170	2.6170	1.8000		2.6929	2.6929	4.3463	4.3463	2.6024	2.6024	3.6959	3.6959
H10	2.2582	1.0917	3.2973	2.2232	3.2790	2.2439	3.4243	2.6549	2.6929		4.3037	2.6562	4.3015	2.5114	4.0470	2.7109	4.2058
H11	2.2582	3.2973	1.0917	3.2790	2.2232	3.4243	2.2439	2.6549	2.6929	4.3037		4.3015	2.6562	4.0470	2.5114	4.2058	2.7109
H12	3.3656	2.3142	3.3672	1.0851	2.1835	3.1861	3.7797	3.5330	4.3463	2.6562	4.3015		2.6599	4.1254	4.8211	3.0611	3.9700
H13	3.3656	3.3672	2.3142	2.1835	1.0851	3.7797	3.1861	3.5330	4.3463	4.3015	2.6562	2.6599		4.8211	4.1254	3.9700	3.0611
H14	2.7963	2.1937	3.1742	3.4173	3.8518	1.0948	2.1992	3.8158	2.6024	2.5114	4.0470	4.1254	4.8211		2.3400	1.7723	2.9602
H15	2.7963	3.1742	2.1937	3.8518	3.4173	2.1992	1.0948	3.8158	2.6024	4.0470	2.5114	4.8211	4.1254	2.3400		2.9602	1.7723
H16	3.3432	2.2087	3.2066	2.6526	3.2061	1.0928	2.2202	4.2660	3.6959	2.7109	4.2058	3.0611	3.9700	1.7723	2.9602		2.4026
H17	3.3432	3.2066	2.2087	3.2061	2.6526	2.2202	1.0928	4.2660	3.6959	4.2058	2.7109	3.9700	3.0611	2.9602	1.7723	2.4026

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.390	C1	C2	C6	100.363
C1	C2	H10	117.299	C1	C3	C5	100.390
C1	C3	C7	100.363	C1	C3	H11	117.299
C2	C1	C3	93.940	C2	C1	H8	112.549
C2	C1	H9	113.187	C2	C4	C5	107.292
C2	C4	H12	125.093	C2	C6	C7	102.872
C2	C6	H14	110.278	C2	C6	H16	111.586
C3	C1	H8	112.549	C3	C1	H9	113.187
C3	C5	C4	107.292	C3	C5	H13	125.093
C3	C7	C6	102.872	C3	C7	H15	110.278
C3	C7	H17	111.586	C4	C2	C6	105.848
C4	C2	H10	116.245	C4	C5	H13	127.132
C5	C3	C7	105.848	C5	C3	H11	116.245
C5	C4	H12	127.132	C6	C2	H10	114.514
C6	C7	H15	111.017	C6	C7	H17	112.826
C7	C3	H11	114.514	C7	C6	H14	111.017
C7	C6	H16	112.826	H8	C1	H9	110.568
H14	C6	H16	108.223	H15	C7	H17	108.223

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2=FULL/6-311G**

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=FULL/6-311G**

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)