CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-268.044840
Energy at 298.15K	-268.056888
HF Energy	-267.653096
Nuclear repulsion energy	303.141136

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3551	3157	0.15
2	A'	3539	3146	5.81
3	A'	3531	3138	5.91
4	A'	3478	3092	1.20
5	A'	3412	3033	5.21
6	A'	3409	3030	2.98
7	A'	1736	1543	0.16
8	A'	1722	1531	0.32
9	A'	1703	1514	0.50
10	A'	1500	1333	7.30
11	A'	1469	1306	1.80
12	A'	1367	1215	1.20
13	A'	1261	1121	1.09
14	A'	1201	1068	0.55
15	A'	1165	1035	0.73
16	A'	1086	966	0.08
17	A'	1056	939	0.09
18	A'	1020	906	0.27
19	A'	986	877	0.67
20	A'	896	797	0.48
21	A'	840	747	1.28
22	A'	776	689	13.09
23	A'	490	436	0.56
24	A'	407	362	0.42
25	A"	3526	3134	0.01
26	A"	3521	3130	2.95
27	A"	3474	3088	6.63
28	A"	3406	3027	3.53
29	A"	1712	1522	0.34
30	A"	1526	1356	0.72
31	A"	1490	1324	0.15
32	A"	1435	1275	0.00
33	A"	1414	1257	0.05
34	A"	1396	1241	0.00
35	A"	1353	1203	0.01
36	A"	1252	1113	0.02
37	A"	1166	1036	0.30
38	A"	1077	957	0.03
39	A"	1055	938	0.19
40	A"	1005	893	0.65
41	A"	935	831	0.09
42	A"	877	779	0.12
43	A"	715	636	0.16
44	A"	513	456	0.03
45	A"	262	233	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37355.3 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 33205.2 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/STO-3G

A	B	C
0.12780	0.11058	0.09711

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.149	0.800	0.000
C2	0.226	0.248	1.144
C3	0.226	0.248	-1.144
C4	-1.145	0.806	0.678
C5	-1.145	0.806	-0.678
C6	0.226	-1.297	0.790
C7	0.226	-1.297	-0.790
H8	1.223	1.902	0.000
H9	2.162	0.355	0.000
H10	0.515	0.478	2.186
H11	0.515	0.478	-2.186
H12	-1.975	1.061	1.350
H13	-1.975	1.061	-1.350
H14	1.135	-1.786	1.186
H15	1.135	-1.786	-1.186
H16	-0.654	-1.817	1.211
H17	-0.654	-1.817	-1.211

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5704	1.5704	2.3917	2.3917	2.4238	2.4238	1.1050	1.1059	2.2992	2.2992	3.4134	3.4134	2.8447	2.8447	3.4007	3.4007
C2	1.5704		2.2881	1.5512	2.3469	1.5849	2.4755	2.2452	2.2512	1.1059	3.3509	2.3552	3.4242	2.2279	3.2237	2.2451	3.2531
C3	1.5704	2.2881		2.3469	1.5512	2.4755	1.5849	2.2452	2.2512	3.3509	1.1059	3.4242	2.3552	3.2237	2.2279	3.2531	2.2451
C4	2.3917	1.5512	2.3469		1.3557	2.5125	2.9078	2.6958	3.4049	2.2663	3.3263	1.0985	2.2063	3.4887	3.9227	2.7206	3.2689
C5	2.3917	2.3469	1.5512	1.3557		2.9078	2.5125	2.6958	3.4049	3.3263	2.2663	2.2063	1.0985	3.9227	3.4887	3.2689	2.7206
C6	2.4238	1.5849	2.4755	2.5125	2.9078		1.5803	3.4433	2.6649	2.2770	3.4778	3.2737	3.8710	1.1057	2.2299	1.1051	2.2470
C7	2.4238	2.4755	1.5849	2.9078	2.5125	1.5803		3.4433	2.6649	3.4778	2.2770	3.8710	3.2737	2.2299	1.1057	2.2470	1.1051
H8	1.1050	2.2452	2.2452	2.6958	2.6958	3.4433	3.4433		1.8098	2.7038	2.7038	3.5719	3.5719	3.8750	3.8750	4.3384	4.3384
H9	1.1059	2.2512	2.2512	3.4049	3.4049	2.6649	2.6649	1.8098		2.7400	2.7400	4.4083	4.4083	2.6539	2.6539	3.7566	3.7566
H10	2.2992	1.1059	3.3509	2.2663	3.3263	2.2770	3.4778	2.7038	2.7400		4.3728	2.6903	4.3642	2.5513	4.1091	2.7538	4.2632
H11	2.2992	3.3509	1.1059	3.3263	2.2663	3.4778	2.2770	2.7038	2.7400	4.3728		4.3642	2.6903	4.1091	2.5513	4.2632	2.7538
H12	3.4134	2.3552	3.4242	1.0985	2.2063	3.2737	3.8710	3.5719	4.4083	2.6903	4.3642		2.7003	4.2193	4.9203	3.1691	4.0724
H13	3.4134	3.4242	2.3552	2.2063	1.0985	3.8710	3.2737	3.5719	4.4083	4.3642	2.6903	2.7003		4.9203	4.2193	4.0724	3.1691
H14	2.8447	2.2279	3.2237	3.4887	3.9227	1.1057	2.2299	3.8750	2.6539	2.5513	4.1091	4.2193	4.9203		2.3727	1.7899	2.9918
H15	2.8447	3.2237	2.2279	3.9227	3.4887	2.2299	1.1057	3.8750	2.6539	4.1091	2.5513	4.9203	4.2193	2.3727		2.9918	1.7899
H16	3.4007	2.2451	3.2531	2.7206	3.2689	1.1051	2.2470	4.3384	3.7566	2.7538	4.2632	3.1691	4.0724	1.7899	2.9918		2.4222
H17	3.4007	3.2531	2.2451	3.2689	2.7206	2.2470	1.1051	4.3384	3.7566	4.2632	2.7538	4.0724	3.1691	2.9918	1.7899	2.4222

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.019	C1	C2	C6	100.373
C1	C2	H10	117.369	C1	C3	C5	100.019
C1	C3	C7	100.373	C1	C3	H11	117.369
C2	C1	C3	93.518	C2	C1	H8	112.962
C2	C1	H9	113.385	C2	C4	C5	107.489
C2	C4	H12	124.569	C2	C6	C7	102.901
C2	C6	H14	110.521	C2	C6	H16	111.907
C3	C1	H8	112.962	C3	C1	H9	113.385
C3	C5	C4	107.489	C3	C5	H13	124.569
C3	C7	C6	102.901	C3	C7	H15	110.521
C3	C7	H17	111.907	C4	C2	C6	106.473
C4	C2	H10	116.052	C4	C5	H13	127.734
C5	C3	C7	106.473	C5	C3	H11	116.052
C5	C4	H12	127.734	C6	C2	H10	114.420
C6	C7	H15	110.996	C6	C7	H17	112.389
C7	C3	H11	114.420	C7	C6	H14	110.996
C7	C6	H16	112.389	H8	C1	H9	109.882
H14	C6	H16	108.111	H15	C7	H17	108.111

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)