CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-44.632098
Energy at 298.15K	-44.644182
HF Energy	-44.068365
Nuclear repulsion energy	158.739295

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3097	30.63
2	A'	3146	3040	87.75
3	A'	3139	3033	48.72
4	A'	3116	3011	13.31
5	A'	3062	2959	73.54
6	A'	3053	2950	57.80
7	A'	1550	1498	3.49
8	A'	1530	1479	0.21
9	A'	1519	1468	4.69
10	A'	1337	1292	0.16
11	A'	1298	1254	0.66
12	A'	1195	1155	1.88
13	A'	1143	1104	8.23
14	A'	1107	1070	1.96
15	A'	1053	1018	2.41
16	A'	969	936	1.95
17	A'	950	918	1.25
18	A'	904	873	5.54
19	A'	878	848	9.35
20	A'	833	805	2.96
21	A'	768	742	4.22
22	A'	734	709	63.34
23	A'	471	455	1.91
24	A'	383	370	3.31
25	A"	3168	3061	17.09
26	A"	3124	3019	0.08
27	A"	3102	2997	99.54
28	A"	3050	2947	37.86
29	A"	1518	1467	1.19
30	A"	1362	1316	10.54
31	A"	1310	1266	1.39
32	A"	1304	1260	0.00
33	A"	1289	1246	0.38
34	A"	1241	1200	0.43
35	A"	1174	1134	0.04
36	A"	1139	1101	0.16
37	A"	1050	1014	0.25
38	A"	967	934	0.07
39	A"	940	908	0.25
40	A"	908	877	1.40
41	A"	823	795	4.98
42	A"	789	762	2.39
43	A"	657	635	0.14
44	A"	467	452	0.04
45	A"	249	240	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33486.1 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 32357.6 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/CEP-31G

A	B	C
0.12478	0.10851	0.09471

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.160	0.805	0.000
C2	0.226	0.251	1.159
C3	0.226	0.251	-1.159
C4	-1.152	0.816	0.699
C5	-1.152	0.816	-0.699
C6	0.226	-1.315	0.802
C7	0.226	-1.315	-0.802
H8	1.227	1.913	0.000
H9	2.176	0.349	0.000
H10	0.516	0.486	2.204
H11	0.516	0.486	-2.204
H12	-1.985	1.080	1.367
H13	-1.985	1.080	-1.367
H14	1.147	-1.799	1.198
H15	1.147	-1.799	-1.198
H16	-0.662	-1.827	1.226
H17	-0.662	-1.827	-1.226

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5883	1.5883	2.4157	2.4157	2.4515	2.4515	1.1097	1.1136	2.3182	2.3182	3.4401	3.4401	2.8666	2.8666	3.4286	3.4286
C2	1.5883		2.3181	1.5593	2.3812	1.6060	2.5094	2.2598	2.2703	1.1092	3.3834	2.3704	3.4577	2.2473	3.2568	2.2612	3.2862
C3	1.5883	2.3181		2.3812	1.5593	2.5094	1.6060	2.2598	2.2703	3.3834	1.1092	3.4577	2.3704	3.2568	2.2473	3.2862	2.2612
C4	2.4157	1.5593	2.3812		1.3971	2.5397	2.9480	2.7116	3.4327	2.2709	3.3637	1.0996	2.2423	3.5173	3.9648	2.7393	3.3061
C5	2.4157	2.3812	1.5593	1.3971		2.9480	2.5397	2.7116	3.4327	3.3637	2.2709	2.2423	1.0996	3.9648	3.5173	3.3061	2.7393
C6	2.4515	1.6060	2.5094	2.5397	2.9480		1.6038	3.4731	2.6856	2.3002	3.5156	3.3079	3.9148	1.1130	2.2545	1.1101	2.2730
C7	2.4515	2.5094	1.6060	2.9480	2.5397	1.6038		3.4731	2.6856	3.5156	2.3002	3.9148	3.3079	2.2545	1.1130	2.2730	1.1101
H8	1.1097	2.2598	2.2598	2.7116	2.7116	3.4731	3.4731		1.8294	2.7202	2.7202	3.5884	3.5884	3.9012	3.9012	4.3660	4.3660
H9	1.1136	2.2703	2.2703	3.4327	3.4327	2.6856	2.6856	1.8294		2.7626	2.7626	4.4400	4.4400	2.6662	2.6662	3.7810	3.7810
H10	2.3182	1.1092	3.3834	2.2709	3.3637	2.3002	3.5156	2.7202	2.7626		4.4076	2.7030	4.3993	2.5744	4.1464	2.7735	4.3016
H11	2.3182	3.3834	1.1092	3.3637	2.2709	3.5156	2.3002	2.7202	2.7626	4.4076		4.3993	2.7030	4.1464	2.5744	4.3016	2.7735
H12	3.4401	2.3704	3.4577	1.0996	2.2423	3.3079	3.9148	3.5884	4.4400	2.7030	4.3993		2.7335	4.2569	4.9672	3.1968	4.1139
H13	3.4401	3.4577	2.3704	2.2423	1.0996	3.9148	3.3079	3.5884	4.4400	4.3993	2.7030	2.7335		4.9672	4.2569	4.1139	3.1968
H14	2.8666	2.2473	3.2568	3.5173	3.9648	1.1130	2.2545	3.9012	2.6662	2.5744	4.1464	4.2569	4.9672		2.3969	1.8094	3.0255
H15	2.8666	3.2568	2.2473	3.9648	3.5173	2.2545	1.1130	3.9012	2.6662	4.1464	2.5744	4.9672	4.2569	2.3969		3.0255	1.8094
H16	3.4286	2.2612	3.2862	2.7393	3.3061	1.1101	2.2730	4.3660	3.7810	2.7735	4.3016	3.1968	4.1139	1.8094	3.0255		2.4529
H17	3.4286	3.2862	2.2612	3.3061	2.7393	2.2730	1.1101	4.3660	3.7810	4.3016	2.7735	4.1139	3.1968	3.0255	1.8094	2.4529

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.250	C1	C2	C6	100.248
C1	C2	H10	117.392	C1	C3	C5	100.250
C1	C3	C7	100.248	C1	C3	H11	117.392
C2	C1	C3	93.730	C2	C1	H8	112.561
C2	C1	H9	113.165	C2	C4	C5	107.178
C2	C4	H12	125.224	C2	C6	C7	102.850
C2	C6	H14	110.167	C2	C6	H16	111.405
C3	C1	H8	112.561	C3	C1	H9	113.165
C3	C5	C4	107.178	C3	C5	H13	125.224
C3	C7	C6	102.850	C3	C7	H15	110.167
C3	C7	H17	111.405	C4	C2	C6	106.702
C4	C2	H10	115.610	C4	C5	H13	127.421
C5	C3	C7	106.702	C5	C3	H11	115.610
C5	C4	H12	127.421	C6	C2	H10	114.567
C6	C7	H15	110.874	C6	C7	H17	112.484
C7	C3	H11	114.567	C7	C6	H14	110.874
C7	C6	H16	112.484	H8	C1	H9	110.740
H14	C6	H16	108.963	H15	C7	H17	108.963

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2/CEP-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/CEP-31G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)