CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-269.995107
Energy at 298.15K	-270.007343
HF Energy	-269.366036
Nuclear repulsion energy	304.796030

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3105	15.03
2	A'	3176	3031	17.07
3	A'	3174	3030	34.07
4	A'	3169	3025	9.91
5	A'	3111	2969	33.35
6	A'	3098	2957	23.42
7	A'	1601	1528	1.17
8	A'	1581	1509	0.12
9	A'	1563	1492	3.05
10	A'	1370	1308	0.43
11	A'	1328	1268	1.21
12	A'	1226	1170	0.27
13	A'	1197	1142	6.74
14	A'	1158	1105	0.45
15	A'	1065	1016	2.01
16	A'	980	936	0.67
17	A'	933	891	3.74
18	A'	904	863	1.00
19	A'	885	845	5.20
20	A'	838	800	0.78
21	A'	786	751	1.65
22	A'	739	706	46.12
23	A'	474	453	1.52
24	A'	395	377	2.95
25	A"	3223	3076	6.86
26	A"	3167	3023	40.04
27	A"	3154	3011	2.34
28	A"	3098	2957	18.85
29	A"	1579	1507	1.15
30	A"	1392	1329	10.83
31	A"	1350	1289	0.11
32	A"	1339	1278	0.06
33	A"	1328	1268	2.44
34	A"	1285	1227	0.63
35	A"	1204	1149	0.13
36	A"	1183	1129	0.15
37	A"	1082	1033	0.44
38	A"	987	942	0.02
39	A"	944	901	1.01
40	A"	916	874	1.59
41	A"	833	795	1.87
42	A"	803	767	2.08
43	A"	688	657	0.22
44	A"	488	466	0.09
45	A"	248	237	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34147.1 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 32593.4 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 MP2/3-21G

A	B	C
0.12792	0.11234	0.09869

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.142	0.811	0.000
C2	0.229	0.256	1.145
C3	0.229	0.256	-1.145
C4	-1.142	0.780	0.677
C5	-1.142	0.780	-0.677
C6	0.229	-1.286	0.791
C7	0.229	-1.286	-0.791
H8	1.185	1.904	0.000
H9	2.147	0.373	0.000
H10	0.510	0.491	2.171
H11	0.510	0.491	-2.171
H12	-1.977	0.994	1.334
H13	-1.977	0.994	-1.334
H14	1.134	-1.766	1.179
H15	1.134	-1.766	-1.179
H16	-0.650	-1.787	1.206
H17	-0.650	-1.787	-1.206

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5664	1.5664	2.3829	2.3829	2.4204	2.4204	1.0937	1.0963	2.2840	2.2840	3.3977	3.3977	2.8342	2.8342	3.3792	3.3792
C2	1.5664		2.2890	1.5399	2.3391	1.5819	2.4742	2.2229	2.2374	1.0906	3.3362	2.3336	3.3990	2.2156	3.2101	2.2247	3.2361
C3	1.5664	2.2890		2.3391	1.5399	2.4742	1.5819	2.2229	2.2374	3.3362	1.0906	3.3990	2.3336	3.2101	2.2156	3.2361	2.2247
C4	2.3829	1.5399	2.3391		1.3542	2.4816	2.8809	2.6715	3.3830	2.2464	3.3057	1.0840	2.1882	3.4514	3.8864	2.6668	3.2217
C5	2.3829	2.3391	1.5399	1.3542		2.8809	2.4816	2.6715	3.3830	3.3057	2.2464	2.1882	1.0840	3.8864	3.4514	3.2217	2.6668
C6	2.4204	1.5819	2.4742	2.4816	2.8809		1.5812	3.4228	2.6572	2.2684	3.4659	3.2183	3.8179	1.0957	2.2199	1.0934	2.2385
C7	2.4204	2.4742	1.5819	2.8809	2.4816	1.5812		3.4228	2.6572	3.4659	2.2684	3.8179	3.2183	2.2199	1.0957	2.2385	1.0934
H8	1.0937	2.2229	2.2229	2.6715	2.6715	3.4228	3.4228		1.8082	2.6768	2.6768	3.5506	3.5506	3.8552	3.8552	4.2950	4.2950
H9	1.0963	2.2374	2.2374	3.3830	3.3830	2.6572	2.6572	1.8082		2.7220	2.7220	4.3792	4.3792	2.6448	2.6448	3.7347	3.7347
H10	2.2840	1.0906	3.3362	2.2464	3.3057	2.2684	3.4659	2.6768	2.7220		4.3429	2.6722	4.3277	2.5439	4.0877	2.7331	4.2366
H11	2.2840	3.3362	1.0906	3.3057	2.2464	3.4659	2.2684	2.6768	2.7220	4.3429		4.3277	2.6722	4.0877	2.5439	4.2366	2.7331
H12	3.3977	2.3336	3.3990	1.0840	2.1882	3.2183	3.8179	3.5506	4.3792	2.6722	4.3277		2.6683	4.1615	4.8589	3.0842	3.9938
H13	3.3977	3.3990	2.3336	2.1882	1.0840	3.8179	3.2183	3.5506	4.3792	4.3277	2.6722	2.6683		4.8589	4.1615	3.9938	3.0842
H14	2.8342	2.2156	3.2101	3.4514	3.8864	1.0957	2.2199	3.8552	2.6448	2.5439	4.0877	4.1615	4.8589		2.3573	1.7837	2.9782
H15	2.8342	3.2101	2.2156	3.8864	3.4514	2.2199	1.0957	3.8552	2.6448	4.0877	2.5439	4.8589	4.1615	2.3573		2.9782	1.7837
H16	3.3792	2.2247	3.2361	2.6668	3.2217	1.0934	2.2385	4.2950	3.7347	2.7331	4.2366	3.0842	3.9938	1.7837	2.9782		2.4129
H17	3.3792	3.2361	2.2247	3.2217	2.6668	2.2385	1.0934	4.2950	3.7347	4.2366	2.7331	3.9938	3.0842	2.9782	1.7837	2.4129

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.186	C1	C2	C6	100.492
C1	C2	H10	117.427	C1	C3	C5	100.186
C1	C3	C7	100.492	C1	C3	H11	117.427
C2	C1	C3	93.888	C2	C1	H8	112.146
C2	C1	H9	113.159	C2	C4	C5	107.670
C2	C4	H12	124.670	C2	C6	C7	102.929
C2	C6	H14	110.362	C2	C6	H16	111.208
C3	C1	H8	112.146	C3	C1	H9	113.159
C3	C5	C4	107.670	C3	C5	H13	124.670
C3	C7	C6	102.929	C3	C7	H15	110.362
C3	C7	H17	111.208	C4	C2	C6	105.286
C4	C2	H10	116.248	C4	C5	H13	127.315
C5	C3	C7	105.286	C5	C3	H11	116.248
C5	C4	H12	127.315	C6	C2	H10	114.916
C6	C7	H15	110.744	C6	C7	H17	112.353
C7	C3	H11	114.916	C7	C6	H14	110.744
C7	C6	H16	112.353	H8	C1	H9	111.311
H14	C6	H16	109.140	H15	C7	H17	109.140

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)