CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-271.898520
Energy at 298.15K	-271.910769
HF Energy	-270.880908
Nuclear repulsion energy	308.883563

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3093	16.49
2	A'	3206	3011	46.38
3	A'	3201	3006	23.67
4	A'	3190	2996	7.88
5	A'	3138	2948	48.86
6	A'	3124	2934	37.38
7	A'	1626	1527	3.25
8	A'	1551	1457	0.54
9	A'	1529	1436	4.57
10	A'	1360	1277	0.39
11	A'	1339	1257	2.05
12	A'	1215	1141	0.54
13	A'	1163	1092	5.16
14	A'	1131	1062	1.32
15	A'	1061	997	1.29
16	A'	1005	944	0.40
17	A'	984	924	0.54
18	A'	944	886	1.10
19	A'	910	855	6.42
20	A'	840	789	0.44
21	A'	794	746	4.07
22	A'	732	688	53.60
23	A'	483	453	1.47
24	A'	382	359	3.58
25	A"	3268	3069	7.40
26	A"	3190	2996	1.07
27	A"	3186	2993	64.31
28	A"	3128	2938	27.29
29	A"	1527	1434	0.76
30	A"	1397	1312	8.70
31	A"	1329	1248	3.12
32	A"	1315	1235	0.26
33	A"	1306	1227	0.51
34	A"	1254	1178	0.49
35	A"	1214	1140	0.09
36	A"	1160	1090	0.23
37	A"	1068	1003	0.46
38	A"	988	928	0.00
39	A"	972	913	0.20
40	A"	927	871	4.32
41	A"	864	812	3.69
42	A"	817	767	1.15
43	A"	678	636	0.47
44	A"	484	454	0.11
45	A"	251	236	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34261.5 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 32178.4 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/6-31+G**

A	B	C
0.13209	0.11551	0.10114

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.122	0.789	0.000
C2	0.222	0.249	1.123
C3	0.222	0.249	-1.123
C4	-1.119	0.782	0.675
C5	-1.119	0.782	-0.675
C6	0.222	-1.269	0.776
C7	0.222	-1.269	-0.776
H8	1.188	1.876	0.000
H9	2.123	0.351	0.000
H10	0.510	0.477	2.148
H11	0.510	0.477	-2.148
H12	-1.955	0.994	1.327
H13	-1.955	0.994	-1.327
H14	1.120	-1.746	1.170
H15	1.120	-1.746	-1.170
H16	-0.643	-1.778	1.200
H17	-0.643	-1.778	-1.200

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5373	1.5373	2.3405	2.3405	2.3766	2.3766	1.0897	1.0923	2.2548	2.2548	3.3576	3.3576	2.7920	2.7920	3.3383	3.3383
C2	1.5373		2.2463	1.5104	2.3055	1.5575	2.4315	2.2008	2.2106	1.0883	3.2913	2.3099	3.3611	2.1891	3.1697	2.2053	3.2023
C3	1.5373	2.2463		2.3055	1.5104	2.4315	1.5575	2.2008	2.2106	3.2913	1.0883	3.3611	2.3099	3.1697	2.1891	3.2023	2.2053
C4	2.3405	1.5104	2.3055		1.3507	2.4524	2.8479	2.6414	3.3393	2.2167	3.2734	1.0813	2.1803	3.4133	3.8484	2.6564	3.2091
C5	2.3405	2.3055	1.5104	1.3507		2.8479	2.4524	2.6414	3.3393	3.2734	2.2167	2.1803	1.0813	3.8484	3.4133	3.2091	2.6564
C6	2.3766	1.5575	2.4315	2.4524	2.8479		1.5520	3.3810	2.6158	2.2387	3.4173	3.1883	3.7795	1.0910	2.1957	1.0891	2.2161
C7	2.3766	2.4315	1.5575	2.8479	2.4524	1.5520		3.3810	2.6158	3.4173	2.2387	3.7795	3.1883	2.1957	1.0910	2.2161	1.0891
H8	1.0897	2.2008	2.2008	2.6414	2.6414	3.3810	3.3810		1.7888	2.6518	2.6518	3.5244	3.5244	3.8076	3.8076	4.2602	4.2602
H9	1.0923	2.2106	2.2106	3.3393	3.3393	2.6158	2.6158	1.7888		2.6888	2.6888	4.3366	4.3366	2.6026	2.6026	3.6910	3.6910
H10	2.2548	1.0883	3.2913	2.2167	3.2734	2.2387	3.4173	2.6518	2.6888		4.2952	2.6494	4.2916	2.5041	4.0396	2.7038	4.1976
H11	2.2548	3.2913	1.0883	3.2734	2.2167	3.4173	2.2387	2.6518	2.6888	4.2952		4.2916	2.6494	4.0396	2.5041	4.1976	2.7038
H12	3.3576	2.3099	3.3611	1.0813	2.1803	3.1883	3.7795	3.5244	4.3366	2.6494	4.2916		2.6539	4.1225	4.8170	3.0700	3.9743
H13	3.3576	3.3611	2.3099	2.1803	1.0813	3.7795	3.1883	3.5244	4.3366	4.2916	2.6494	2.6539		4.8170	4.1225	3.9743	3.0700
H14	2.7920	2.1891	3.1697	3.4133	3.8484	1.0910	2.1957	3.8076	2.6026	2.5041	4.0396	4.1225	4.8170		2.3394	1.7634	2.9538
H15	2.7920	3.1697	2.1891	3.8484	3.4133	2.1957	1.0910	3.8076	2.6026	4.0396	2.5041	4.8170	4.1225	2.3394		2.9538	1.7634
H16	3.3383	2.2053	3.2023	2.6564	3.2091	1.0891	2.2161	4.2602	3.6910	2.7038	4.1976	3.0700	3.9743	1.7634	2.9538		2.4002
H17	3.3383	3.2023	2.2053	3.2091	2.6564	2.2161	1.0891	4.2602	3.6910	4.1976	2.7038	3.9743	3.0700	2.9538	1.7634	2.4002

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.338	C1	C2	C6	100.331
C1	C2	H10	117.337	C1	C3	C5	100.338
C1	C3	C7	100.331	C1	C3	H11	117.337
C2	C1	C3	93.870	C2	C1	H8	112.701
C2	C1	H9	113.332	C2	C4	C5	107.245
C2	C4	H12	125.248	C2	C6	C7	102.877
C2	C6	H14	110.246	C2	C6	H16	111.645
C3	C1	H8	112.701	C3	C1	H9	113.332
C3	C5	C4	107.245	C3	C5	H13	125.248
C3	C7	C6	102.877	C3	C7	H15	110.246
C3	C7	H17	111.645	C4	C2	C6	106.127
C4	C2	H10	116.139	C4	C5	H13	127.056
C5	C3	C7	106.127	C5	C3	H11	116.139
C5	C4	H12	127.056	C6	C2	H10	114.422
C6	C7	H15	111.154	C6	C7	H17	112.919
C7	C3	H11	114.422	C7	C6	H14	111.154
C7	C6	H16	112.919	H8	C1	H9	110.132
H14	C6	H16	107.979	H15	C7	H17	107.979

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

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

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/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)