CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-271.630987
Energy at 298.15K	-271.643483
HF Energy	-270.861570
Nuclear repulsion energy	309.462235

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 CISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3102	18.26
2	A'	3247	3006	29.68
3	A'	3244	3003	61.06
4	A'	3239	2999	7.98
5	A'	3193	2956	52.63
6	A'	3179	2943	34.62
7	A'	1761	1630	0.64
8	A'	1622	1502	0.71
9	A'	1598	1480	2.17
10	A'	1429	1323	0.33
11	A'	1410	1305	0.88
12	A'	1293	1197	0.73
13	A'	1222	1132	4.55
14	A'	1185	1097	0.92
15	A'	1110	1028	1.47
16	A'	1037	960	0.65
17	A'	1020	945	0.26
18	A'	977	904	1.18
19	A'	944	874	5.68
20	A'	872	808	0.33
21	A'	827	766	7.12
22	A'	784	726	37.76
23	A'	505	468	0.88
24	A'	404	374	2.12
25	A"	3324	3078	8.29
26	A"	3236	2996	74.83
27	A"	3227	2987	3.71
28	A"	3179	2943	26.65
29	A"	1596	1477	0.52
30	A"	1461	1353	8.85
31	A"	1407	1302	2.76
32	A"	1376	1274	0.08
33	A"	1370	1269	0.49
34	A"	1324	1226	0.38
35	A"	1287	1192	0.10
36	A"	1211	1121	0.47
37	A"	1120	1037	1.01
38	A"	1024	948	0.05
39	A"	1017	941	1.34
40	A"	992	919	2.73
41	A"	894	828	2.97
42	A"	852	789	1.76
43	A"	708	655	0.43
44	A"	507	470	0.14
45	A"	268	248	0.05

Unscaled Zero Point Vibrational Energy (zpe) 35417.5 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 32789.5 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 CISD/6-31G*

A	B	C
0.13296	0.11549	0.10142

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

Geometric Data calculated at CISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.123	0.785	0.000
C2	0.221	0.246	1.119
C3	0.221	0.246	-1.119
C4	-1.120	0.785	0.665
C5	-1.120	0.785	-0.665
C6	0.221	-1.268	0.776
C7	0.221	-1.268	-0.776
H8	1.197	1.870	0.000
H9	2.122	0.349	0.000
H10	0.507	0.476	2.142
H11	0.507	0.476	-2.142
H12	-1.947	1.013	1.319
H13	-1.947	1.013	-1.319
H14	1.116	-1.750	1.169
H15	1.116	-1.750	-1.169
H16	-0.640	-1.781	1.198
H17	-0.640	-1.781	-1.198

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5351	1.5351	2.3393	2.3393	2.3729	2.3729	1.0873	1.0905	2.2501	2.2501	3.3491	3.3491	2.7914	2.7914	3.3354	3.3354
C2	1.5351		2.2385	1.5155	2.2962	1.5523	2.4254	2.2006	2.2083	1.0864	3.2817	2.3088	3.3522	2.1872	3.1649	2.2031	3.1963
C3	1.5351	2.2385		2.2962	1.5155	2.4254	1.5523	2.2006	2.2083	3.2817	1.0864	3.3522	2.3088	3.1649	2.1872	3.1963	2.2031
C4	2.3393	1.5155	2.2962		1.3294	2.4548	2.8440	2.6434	3.3383	2.2191	3.2587	1.0791	2.1616	3.4171	3.8450	2.6640	3.2065
C5	2.3393	2.2962	1.5155	1.3294		2.8440	2.4548	2.6434	3.3383	3.2587	2.2191	2.1616	1.0791	3.8450	3.4171	3.2065	2.6640
C6	2.3729	1.5523	2.4254	2.4548	2.8440		1.5515	3.3766	2.6135	2.2337	3.4111	3.1936	3.7806	1.0892	2.1938	1.0873	2.2133
C7	2.3729	2.4254	1.5523	2.8440	2.4548	1.5515		3.3766	2.6135	3.4111	2.2337	3.7806	3.1936	2.1938	1.0892	2.2133	1.0873
H8	1.0873	2.2006	2.2006	2.6434	2.6434	3.3766	3.3766		1.7805	2.6472	2.6472	3.5157	3.5157	3.8046	3.8046	4.2585	4.2585
H9	1.0905	2.2083	2.2083	3.3383	3.3383	2.6135	2.6135	1.7805		2.6858	2.6858	4.3290	4.3290	2.6046	2.6046	3.6876	3.6876
H10	2.2501	1.0864	3.2817	2.2191	3.2587	2.2337	3.4111	2.6472	2.6858		4.2839	2.6431	4.2767	2.5042	4.0355	2.7015	4.1905
H11	2.2501	3.2817	1.0864	3.2587	2.2191	3.4111	2.2337	2.6472	2.6858	4.2839		4.2767	2.6431	4.0355	2.5042	4.1905	2.7015
H12	3.3491	2.3088	3.3522	1.0791	2.1616	3.1936	3.7806	3.5157	4.3290	2.6431	4.2767		2.6387	4.1272	4.8168	3.0865	3.9810
H13	3.3491	3.3522	2.3088	2.1616	1.0791	3.7806	3.1936	3.5157	4.3290	4.2767	2.6431	2.6387		4.8168	4.1272	3.9810	3.0865
H14	2.7914	2.1872	3.1649	3.4171	3.8450	1.0892	2.1938	3.8046	2.6046	2.5042	4.0355	4.1272	4.8168		2.3376	1.7558	2.9467
H15	2.7914	3.1649	2.1872	3.8450	3.4171	2.1938	1.0892	3.8046	2.6046	4.0355	2.5042	4.8168	4.1272	2.3376		2.9467	1.7558
H16	3.3354	2.2031	3.1963	2.6640	3.2065	1.0873	2.2133	4.2585	3.6876	2.7015	4.1905	3.0865	3.9810	1.7558	2.9467		2.3956
H17	3.3354	3.1963	2.2031	3.2065	2.6640	2.2133	1.0873	4.2585	3.6876	4.1905	2.7015	3.9810	3.0865	2.9467	1.7558	2.3956

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.141	C1	C2	C6	100.453
C1	C2	H10	117.233	C1	C3	C5	100.141
C1	C3	C7	100.453	C1	C3	H11	117.233
C2	C1	C3	93.626	C2	C1	H8	112.994
C2	C1	H9	113.427	C2	C4	C5	107.454
C2	C4	H12	124.856	C2	C6	C7	102.785
C2	C6	H14	110.567	C2	C6	H16	111.956
C3	C1	H8	112.994	C3	C1	H9	113.427
C3	C5	C4	107.454	C3	C5	H13	124.856
C3	C7	C6	102.785	C3	C7	H15	110.567
C3	C7	H17	111.956	C4	C2	C6	106.290
C4	C2	H10	116.071	C4	C5	H13	127.349
C5	C3	C7	106.290	C5	C3	H11	116.071
C5	C4	H12	127.349	C6	C2	H10	114.517
C6	C7	H15	111.154	C6	C7	H17	112.842
C7	C3	H11	114.517	C7	C6	H14	111.154
C7	C6	H16	112.842	H8	C1	H9	109.680
H14	C6	H16	107.558	H15	C7	H17	107.558

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)