CCCBDB calculation results Page

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

Energy calculated at CID/6-31G

	hartrees
Energy at 0K	-271.310331
Energy at 298.15K	-271.322785
HF Energy	-270.750378
Nuclear repulsion energy	306.135790

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 CID/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3318	3103	21.62
2	A'	3211	3003	13.20
3	A'	3205	2998	48.16
4	A'	3198	2991	39.93
5	A'	3147	2943	50.97
6	A'	3137	2934	34.59
7	A'	1717	1606	0.70
8	A'	1617	1512	1.22
9	A'	1591	1488	3.41
10	A'	1417	1325	0.15
11	A'	1379	1290	1.10
12	A'	1271	1188	0.79
13	A'	1214	1135	5.22
14	A'	1183	1107	0.94
15	A'	1104	1032	2.21
16	A'	1019	953	0.78
17	A'	989	925	1.28
18	A'	947	886	1.95
19	A'	921	862	8.41
20	A'	868	812	0.46
21	A'	818	765	3.49
22	A'	784	733	46.78
23	A'	494	462	1.16
24	A'	406	379	2.44
25	A"	3286	3073	9.04
26	A"	3202	2995	71.23
27	A"	3180	2974	2.34
28	A"	3131	2928	28.03
29	A"	1599	1495	1.16
30	A"	1439	1346	10.42
31	A"	1390	1300	0.02
32	A"	1380	1291	0.03
33	A"	1374	1285	2.11
34	A"	1313	1228	0.37
35	A"	1252	1171	0.03
36	A"	1205	1127	0.44
37	A"	1119	1047	0.67
38	A"	1019	953	0.05
39	A"	1006	941	1.33
40	A"	968	905	1.15
41	A"	868	812	2.52
42	A"	838	783	2.27
43	A"	704	659	0.27
44	A"	506	473	0.08
45	A"	264	247	0.05

Unscaled Zero Point Vibrational Energy (zpe) 34996.9 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 32729.1 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 CID/6-31G

A	B	C
0.13010	0.11284	0.09902

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

Geometric Data calculated at CID/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.139	0.794	0.000
C2	0.223	0.247	1.135
C3	0.223	0.247	-1.135
C4	-1.131	0.797	0.672
C5	-1.131	0.797	-0.672
C6	0.223	-1.286	0.785
C7	0.223	-1.286	-0.785
H8	1.208	1.883	0.000
H9	2.141	0.357	0.000
H10	0.506	0.477	2.160
H11	0.506	0.477	-2.160
H12	-1.953	1.042	1.331
H13	-1.953	1.042	-1.331
H14	1.119	-1.770	1.181
H15	1.119	-1.770	-1.181
H16	-0.646	-1.796	1.205
H17	-0.646	-1.796	-1.205

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5575	1.5575	2.3671	2.3671	2.4048	2.4048	1.0910	1.0939	2.2734	2.2734	3.3749	3.3749	2.8234	2.8234	3.3684	3.3684
C2	1.5575		2.2690	1.5329	2.3233	1.5725	2.4563	2.2218	2.2317	1.0889	3.3151	2.3245	3.3829	2.2079	3.1991	2.2207	3.2250
C3	1.5575	2.2690		2.3233	1.5329	2.4563	1.5725	2.2218	2.2317	3.3151	1.0889	3.3829	2.3245	3.1991	2.2079	3.2250	2.2207
C4	2.3671	1.5329	2.3233		1.3432	2.4870	2.8797	2.6656	3.3695	2.2363	3.2871	1.0816	2.1785	3.4518	3.8843	2.6908	3.2370
C5	2.3671	2.3233	1.5329	1.3432		2.8797	2.4870	2.6656	3.3695	3.2871	2.2363	2.1785	1.0816	3.8843	3.4518	3.2370	2.6908
C6	2.4048	1.5725	2.4563	2.4870	2.8797		1.5691	3.4106	2.6451	2.2541	3.4440	3.2328	3.8247	1.0935	2.2141	1.0915	2.2301
C7	2.4048	2.4563	1.5725	2.8797	2.4870	1.5691		3.4106	2.6451	3.4440	2.2541	3.8247	3.2328	2.2141	1.0935	2.2301	1.0915
H8	1.0910	2.2218	2.2218	2.6656	2.6656	3.4106	3.4106		1.7886	2.6719	2.6719	3.5318	3.5318	3.8404	3.8404	4.2925	4.2925
H9	1.0939	2.2317	2.2317	3.3695	3.3695	2.6451	2.6451	1.7886		2.7119	2.7119	4.3592	4.3592	2.6388	2.6388	3.7224	3.7224
H10	2.2734	1.0889	3.3151	2.2363	3.2871	2.2541	3.4440	2.6719	2.7119		4.3209	2.6561	4.3079	2.5265	4.0730	2.7210	4.2212
H11	2.2734	3.3151	1.0889	3.2871	2.2363	3.4440	2.2541	2.6719	2.7119	4.3209		4.3079	2.6561	4.0730	2.5265	4.2212	2.7210
H12	3.3749	2.3245	3.3829	1.0816	2.1785	3.2328	3.8247	3.5318	4.3592	2.6561	4.3079		2.6622	4.1676	4.8639	3.1262	4.0237
H13	3.3749	3.3829	2.3245	2.1785	1.0816	3.8247	3.2328	3.5318	4.3592	4.3079	2.6561	2.6622		4.8639	4.1676	4.0237	3.1262
H14	2.8234	2.2079	3.1991	3.4518	3.8843	1.0935	2.2141	3.8404	2.6388	2.5265	4.0730	4.1676	4.8639		2.3620	1.7663	2.9686
H15	2.8234	3.1991	2.2079	3.8843	3.4518	2.2141	1.0935	3.8404	2.6388	4.0730	2.5265	4.8639	4.1676	2.3620		2.9686	1.7663
H16	3.3684	2.2207	3.2250	2.6908	3.2370	1.0915	2.2301	4.2925	3.7224	2.7210	4.2212	3.1262	4.0237	1.7663	2.9686		2.4102
H17	3.3684	3.2250	2.2207	3.2370	2.6908	2.2301	1.0915	4.2925	3.7224	4.2212	2.7210	4.0237	3.1262	2.9686	1.7663	2.4102

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	99.981	C1	C2	C6	100.404
C1	C2	H10	117.315	C1	C3	C5	99.981
C1	C3	C7	100.404	C1	C3	H11	117.315
C2	C1	C3	93.507	C2	C1	H8	112.858
C2	C1	H9	113.485	C2	C4	C5	107.576
C2	C4	H12	124.612	C2	C6	C7	102.858
C2	C6	H14	110.534	C2	C6	H16	111.665
C3	C1	H8	112.858	C3	C1	H9	113.485
C3	C5	C4	107.576	C3	C5	H13	124.612
C3	C7	C6	102.858	C3	C7	H15	110.534
C3	C7	H17	111.665	C4	C2	C6	106.417
C4	C2	H10	116.034	C4	C5	H13	127.569
C5	C3	C7	106.417	C5	C3	H11	116.034
C5	C4	H12	127.569	C6	C2	H10	114.541
C6	C7	H15	111.256	C6	C7	H17	112.661
C7	C3	H11	114.541	C7	C6	H14	111.256
C7	C6	H16	112.661	H8	C1	H9	109.893
H14	C6	H16	107.868	H15	C7	H17	107.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: CID/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: CID/6-31G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)