CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-271.886355
Energy at 298.15K	-271.898632
HF Energy	-270.876643
Nuclear repulsion energy	309.203043

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3086	15.99
2	A'	3217	3006	41.82
3	A'	3213	3003	25.16
4	A'	3198	2988	6.96
5	A'	3150	2943	40.89
6	A'	3135	2929	30.92
7	A'	1645	1537	0.64
8	A'	1567	1464	0.34
9	A'	1541	1440	2.01
10	A'	1372	1282	0.37
11	A'	1352	1264	0.94
12	A'	1226	1146	0.23
13	A'	1179	1102	4.70
14	A'	1140	1065	0.69
15	A'	1069	999	1.18
16	A'	1012	945	0.19
17	A'	990	925	0.30
18	A'	951	889	0.63
19	A'	919	859	4.25
20	A'	844	789	0.38
21	A'	799	747	3.50
22	A'	737	689	36.84
23	A'	483	451	0.78
24	A'	386	361	1.95
25	A"	3278	3063	5.97
26	A"	3202	2992	0.04
27	A"	3195	2985	59.29
28	A"	3139	2933	22.60
29	A"	1543	1442	0.36
30	A"	1408	1316	6.53
31	A"	1343	1255	1.90
32	A"	1324	1237	0.10
33	A"	1315	1228	0.25
34	A"	1272	1188	0.49
35	A"	1226	1146	0.09
36	A"	1171	1095	0.18
37	A"	1076	1005	0.54
38	A"	994	929	0.00
39	A"	979	915	0.10
40	A"	928	867	4.47
41	A"	870	813	2.46
42	A"	822	768	1.08
43	A"	683	638	0.46
44	A"	486	454	0.15
45	A"	250	234	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34465.8 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 32204.8 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=FULL/6-31G**

A	B	C
0.13232	0.11572	0.10142

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.120	0.790	0.000
C2	0.222	0.249	1.122
C3	0.222	0.249	-1.122
C4	-1.119	0.780	0.673
C5	-1.119	0.780	-0.673
C6	0.222	-1.267	0.775
C7	0.222	-1.267	-0.775
H8	1.183	1.877	0.000
H9	2.122	0.356	0.000
H10	0.511	0.477	2.146
H11	0.511	0.477	-2.146
H12	-1.955	0.987	1.326
H13	-1.955	0.987	-1.326
H14	1.119	-1.747	1.167
H15	1.119	-1.747	-1.167
H16	-0.641	-1.776	1.199
H17	-0.641	-1.776	-1.199

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5355	1.5355	2.3385	2.3385	2.3750	2.3750	1.0887	1.0916	2.2524	2.2524	3.3547	3.3547	2.7928	2.7928	3.3359	3.3359
C2	1.5355		2.2435	1.5102	2.3026	1.5557	2.4287	2.1980	2.2088	1.0878	3.2879	2.3076	3.3576	2.1891	3.1670	2.2034	3.1993
C3	1.5355	2.2435		2.3026	1.5102	2.4287	1.5557	2.1980	2.2088	3.2879	1.0878	3.3576	2.3076	3.1670	2.1891	3.1993	2.2034
C4	2.3385	1.5102	2.3026		1.3467	2.4492	2.8437	2.6378	3.3371	2.2169	3.2702	1.0804	2.1767	3.4113	3.8446	2.6528	3.2042
C5	2.3385	2.3026	1.5102	1.3467		2.8437	2.4492	2.6378	3.3371	3.2702	2.2169	2.1767	1.0804	3.8446	3.4113	3.2042	2.6528
C6	2.3750	1.5557	2.4287	2.4492	2.8437		1.5504	3.3781	2.6161	2.2368	3.4141	3.1816	3.7727	1.0902	2.1928	1.0883	2.2142
C7	2.3750	2.4287	1.5557	2.8437	2.4492	1.5504		3.3781	2.6161	3.4141	2.2368	3.7727	3.1816	2.1928	1.0902	2.2142	1.0883
H8	1.0887	2.1980	2.1980	2.6378	2.6378	3.3781	3.3781		1.7876	2.6488	2.6488	3.5212	3.5212	3.8080	3.8080	4.2561	4.2561
H9	1.0916	2.2088	2.2088	3.3371	3.3371	2.6161	2.6161	1.7876		2.6859	2.6859	4.3332	4.3332	2.6058	2.6058	3.6904	3.6904
H10	2.2524	1.0878	3.2879	2.2169	3.2702	2.2368	3.4141	2.6488	2.6859		4.2911	2.6479	4.2883	2.5045	4.0363	2.7018	4.1942
H11	2.2524	3.2879	1.0878	3.2702	2.2169	3.4141	2.2368	2.6488	2.6859	4.2911		4.2883	2.6479	4.0363	2.5045	4.1942	2.7018
H12	3.3547	2.3076	3.3576	1.0804	2.1767	3.1816	3.7727	3.5212	4.3332	2.6479	4.2883		2.6515	4.1167	4.8102	3.0619	3.9666
H13	3.3547	3.3576	2.3076	2.1767	1.0804	3.7727	3.1816	3.5212	4.3332	4.2883	2.6479	2.6515		4.8102	4.1167	3.9666	3.0619
H14	2.7928	2.1891	3.1670	3.4113	3.8446	1.0902	2.1928	3.8080	2.6058	2.5045	4.0363	4.1167	4.8102		2.3347	1.7610	2.9496
H15	2.7928	3.1670	2.1891	3.8446	3.4113	2.1928	1.0902	3.8080	2.6058	4.0363	2.5045	4.8102	4.1167	2.3347		2.9496	1.7610
H16	3.3359	2.2034	3.1993	2.6528	3.2042	1.0883	2.2142	4.2561	3.6904	2.7018	4.1942	3.0619	3.9666	1.7610	2.9496		2.3982
H17	3.3359	3.1993	2.2034	3.2042	2.6528	2.2142	1.0883	4.2561	3.6904	4.1942	2.7018	3.9666	3.0619	2.9496	1.7610	2.3982

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.309	C1	C2	C6	100.404
C1	C2	H10	117.304	C1	C3	C5	100.309
C1	C3	C7	100.404	C1	C3	H11	117.304
C2	C1	C3	93.865	C2	C1	H8	112.664
C2	C1	H9	113.364	C2	C4	C5	107.272
C2	C4	H12	125.108	C2	C6	C7	102.871
C2	C6	H14	110.419	C2	C6	H16	111.667
C3	C1	H8	112.664	C3	C1	H9	113.364
C3	C5	C4	107.272	C3	C5	H13	125.108
C3	C7	C6	102.871	C3	C7	H15	110.419
C3	C7	H17	111.667	C4	C2	C6	106.031
C4	C2	H10	116.207	C4	C5	H13	127.142
C5	C3	C7	106.031	C5	C3	H11	116.207
C5	C4	H12	127.142	C6	C2	H10	114.428
C6	C7	H15	111.084	C6	C7	H17	112.925
C7	C3	H11	114.428	C7	C6	H14	111.084
C7	C6	H16	112.925	H8	C1	H9	110.145
H14	C6	H16	107.867	H15	C7	H17	107.867

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)