CCCBDB calculation results Page

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

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-270.055753
Energy at 298.15K	-270.067952
HF Energy	-269.365340
Nuclear repulsion energy	304.156142

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 CCD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3076	16.17
2	A'	3135	2999	8.79
3	A'	3128	2992	34.38
4	A'	3123	2987	23.18
5	A'	3069	2936	34.97
6	A'	3060	2927	24.25
7	A'	1622	1552	0.31
8	A'	1579	1510	1.29
9	A'	1551	1483	3.29
10	A'	1364	1305	0.57
11	A'	1326	1269	1.34
12	A'	1224	1171	0.33
13	A'	1190	1138	5.84
14	A'	1152	1101	0.38
15	A'	1060	1014	2.04
16	A'	973	931	0.81
17	A'	934	893	2.66
18	A'	901	862	1.50
19	A'	877	839	4.96
20	A'	831	794	0.54
21	A'	785	750	2.30
22	A'	739	707	42.94
23	A'	473	452	1.36
24	A'	396	379	2.87
25	A"	3187	3048	7.74
26	A"	3128	2992	42.88
27	A"	3106	2971	1.82
28	A"	3056	2923	19.28
29	A"	1562	1494	1.29
30	A"	1386	1326	10.31
31	A"	1344	1286	0.04
32	A"	1335	1277	0.01
33	A"	1324	1266	2.57
34	A"	1278	1222	0.33
35	A"	1206	1153	0.06
36	A"	1177	1126	0.14
37	A"	1078	1031	0.25
38	A"	983	940	0.05
39	A"	947	906	1.12
40	A"	918	878	0.48
41	A"	830	794	1.67
42	A"	802	767	2.33
43	A"	685	655	0.10
44	A"	486	465	0.04
45	A"	250	239	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33886.6 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 32412.5 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 CCD/3-21G*

A	B	C
0.12747	0.11177	0.09826

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

Geometric Data calculated at CCD/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.145	0.813	0.000
C2	0.230	0.255	1.147
C3	0.230	0.255	-1.147
C4	-1.146	0.781	0.675
C5	-1.146	0.781	-0.675
C6	0.230	-1.288	0.793
C7	0.230	-1.288	-0.793
H8	1.190	1.908	0.000
H9	2.153	0.374	0.000
H10	0.512	0.492	2.176
H11	0.512	0.492	-2.176
H12	-1.979	1.005	1.336
H13	-1.979	1.005	-1.336
H14	1.136	-1.771	1.183
H15	1.136	-1.771	-1.183
H16	-0.651	-1.792	1.209
H17	-0.651	-1.792	-1.209

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5697	1.5697	2.3888	2.3888	2.4249	2.4249	1.0966	1.0991	2.2886	2.2886	3.4032	3.4032	2.8419	2.8419	3.3871	3.3871
C2	1.5697		2.2934	1.5471	2.3430	1.5828	2.4785	2.2299	2.2422	1.0934	3.3430	2.3406	3.4068	2.2200	3.2176	2.2293	3.2426
C3	1.5697	2.2934		2.3430	1.5471	2.4785	1.5828	2.2299	2.2422	3.3430	1.0934	3.4068	2.3406	3.2176	2.2200	3.2426	2.2293
C4	2.3888	1.5471	2.3430		1.3499	2.4881	2.8865	2.6805	3.3920	2.2553	3.3107	1.0865	2.1880	3.4620	3.8960	2.6749	3.2278
C5	2.3888	2.3430	1.5471	1.3499		2.8865	2.4881	2.6805	3.3920	3.3107	2.2553	2.1880	1.0865	3.8960	3.4620	3.2278	2.6749
C6	2.4249	1.5828	2.4785	2.4881	2.8865		1.5862	3.4306	2.6630	2.2720	3.4734	3.2302	3.8304	1.0987	2.2269	1.0966	2.2444
C7	2.4249	2.4785	1.5828	2.8865	2.4881	1.5862		3.4306	2.6630	3.4734	2.2720	3.8304	3.2302	2.2269	1.0987	2.2444	1.0966
H8	1.0966	2.2299	2.2299	2.6805	2.6805	3.4306	3.4306		1.8109	2.6832	2.6832	3.5560	3.5560	3.8655	3.8655	4.3066	4.3066
H9	1.0991	2.2422	2.2422	3.3920	3.3920	2.6630	2.6630	1.8109		2.7278	2.7278	4.3882	4.3882	2.6527	2.6527	3.7440	3.7440
H10	2.2886	1.0934	3.3430	2.2553	3.3107	2.2720	3.4734	2.6832	2.7278		4.3518	2.6785	4.3361	2.5497	4.0981	2.7400	4.2460
H11	2.2886	3.3430	1.0934	3.3107	2.2553	3.4734	2.2720	2.6832	2.7278	4.3518		4.3361	2.6785	4.0981	2.5497	4.2460	2.7400
H12	3.4032	2.3406	3.4068	1.0865	2.1880	3.2302	3.8304	3.5560	4.3882	2.6785	4.3361		2.6718	4.1762	4.8744	3.0996	4.0084
H13	3.4032	3.4068	2.3406	2.1880	1.0865	3.8304	3.2302	3.5560	4.3882	4.3361	2.6785	2.6718		4.8744	4.1762	4.0084	3.0996
H14	2.8419	2.2200	3.2176	3.4620	3.8960	1.0987	2.2269	3.8655	2.6527	2.5497	4.0981	4.1762	4.8744		2.3653	1.7875	2.9856
H15	2.8419	3.2176	2.2200	3.8960	3.4620	2.2269	1.0987	3.8655	2.6527	4.0981	2.5497	4.8744	4.1762	2.3653		2.9856	1.7875
H16	3.3871	2.2293	3.2426	2.6749	3.2278	1.0966	2.2444	4.3066	3.7440	2.7400	4.2460	3.0996	4.0084	1.7875	2.9856		2.4177
H17	3.3871	3.2426	2.2293	3.2278	2.6749	2.2444	1.0966	4.3066	3.7440	4.2460	2.7400	4.0084	3.0996	2.9856	1.7875	2.4177

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.066	C1	C2	C6	100.563
C1	C2	H10	117.376	C1	C3	C5	100.066
C1	C3	C7	100.563	C1	C3	H11	117.376
C2	C1	C3	93.862	C2	C1	H8	112.292
C2	C1	H9	113.136	C2	C4	C5	107.752
C2	C4	H12	124.501	C2	C6	C7	102.909
C2	C6	H14	110.457	C2	C6	H16	111.312
C3	C1	H8	112.292	C3	C1	H9	113.136
C3	C5	C4	107.752	C3	C5	H13	124.501
C3	C7	C6	102.909	C3	C7	H15	110.457
C3	C7	H17	111.312	C4	C2	C6	105.294
C4	C2	H10	116.270	C4	C5	H13	127.468
C5	C3	C7	105.294	C5	C3	H11	116.270
C5	C4	H12	127.468	C6	C2	H10	114.976
C6	C7	H15	110.768	C6	C7	H17	112.281
C7	C3	H11	114.976	C7	C6	H14	110.768
C7	C6	H16	112.281	H8	C1	H9	111.129
H14	C6	H16	109.023	H15	C7	H17	109.023

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: CCD/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: CCD/3-21G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)