CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-270.007088
Energy at 298.15K	-270.019306
HF Energy	-269.366115
Nuclear repulsion energy	304.857055

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=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3084	14.93
2	A'	3176	3011	16.03
3	A'	3175	3010	34.69
4	A'	3170	3005	10.03
5	A'	3111	2949	33.21
6	A'	3098	2937	23.34
7	A'	1601	1518	1.17
8	A'	1582	1499	0.13
9	A'	1563	1482	3.09
10	A'	1371	1299	0.44
11	A'	1328	1259	1.23
12	A'	1226	1162	0.26
13	A'	1197	1135	6.76
14	A'	1158	1098	0.45
15	A'	1065	1010	2.02
16	A'	981	930	0.66
17	A'	934	885	3.74
18	A'	904	857	0.98
19	A'	885	839	5.26
20	A'	838	795	0.77
21	A'	787	746	1.69
22	A'	740	702	46.07
23	A'	475	450	1.51
24	A'	395	375	2.93
25	A"	3224	3056	6.79
26	A"	3167	3003	39.83
27	A"	3155	2991	2.31
28	A"	3099	2938	18.80
29	A"	1578	1496	1.17
30	A"	1393	1320	10.88
31	A"	1351	1280	0.12
32	A"	1340	1270	0.07
33	A"	1329	1260	2.44
34	A"	1285	1218	0.63
35	A"	1205	1142	0.13
36	A"	1184	1122	0.15
37	A"	1082	1026	0.44
38	A"	987	936	0.02
39	A"	945	895	1.04
40	A"	917	869	1.55
41	A"	834	790	1.88
42	A"	804	762	2.08
43	A"	688	653	0.22
44	A"	488	463	0.09
45	A"	248	236	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34156.7 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 32380.6 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=FULL/3-21G*

A	B	C
0.12797	0.11238	0.09873

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.142	0.811	0.000
C2	0.228	0.256	1.144
C3	0.228	0.256	-1.144
C4	-1.142	0.779	0.677
C5	-1.142	0.779	-0.677
C6	0.228	-1.286	0.790
C7	0.228	-1.286	-0.790
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	1.133	-1.766	1.178
H15	1.133	-1.766	-1.178
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		1.5660	1.5660	2.3824	2.3824	2.4198	2.4198	1.0935	1.0961	2.2837	2.2837	3.3971	3.3971	2.8336	2.8336	3.3786	3.3786
C2	1.5660		2.2886	1.5396	2.3386	1.5815	2.4737	2.2225	2.2370	1.0905	3.3357	2.3332	3.3985	2.2152	3.2095	2.2243	3.2355
C3	1.5660	2.2886		2.3386	1.5396	2.4737	1.5815	2.2225	2.2370	3.3357	1.0905	3.3985	2.3332	3.2095	2.2152	3.2355	2.2243
C4	2.3824	1.5396	2.3386		1.3539	2.4809	2.8802	2.6711	3.3824	2.2460	3.3051	1.0838	2.1879	3.4506	3.8856	2.6661	3.2209
C5	2.3824	2.3386	1.5396	1.3539		2.8802	2.4809	2.6711	3.3824	3.3051	2.2460	2.1879	1.0838	3.8856	3.4506	3.2209	2.6661
C6	2.4198	1.5815	2.4737	2.4809	2.8802		1.5808	3.4221	2.6567	2.2679	3.4652	3.2179	3.8173	1.0955	2.2194	1.0933	2.2380
C7	2.4198	2.4737	1.5815	2.8802	2.4809	1.5808		3.4221	2.6567	3.4652	2.2679	3.8173	3.2179	2.2194	1.0955	2.2380	1.0933
H8	1.0935	2.2225	2.2225	2.6711	2.6711	3.4221	3.4221		1.8079	2.6764	2.6764	3.5498	3.5498	3.8546	3.8546	4.2942	4.2942
H9	1.0961	2.2370	2.2370	3.3824	3.3824	2.6567	2.6567	1.8079		2.7216	2.7216	4.3784	4.3784	2.6444	2.6444	3.7341	3.7341
H10	2.2837	1.0905	3.3357	2.2460	3.3051	2.2679	3.4652	2.6764	2.7216		4.3422	2.6717	4.3270	2.5435	4.0869	2.7326	4.2358
H11	2.2837	3.3357	1.0905	3.3051	2.2460	3.4652	2.2679	2.6764	2.7216	4.3422		4.3270	2.6717	4.0869	2.5435	4.2358	2.7326
H12	3.3971	2.3332	3.3985	1.0838	2.1879	3.2179	3.8173	3.5498	4.3784	2.6717	4.3270		2.6679	4.1610	4.8581	3.0839	3.9933
H13	3.3971	3.3985	2.3332	2.1879	1.0838	3.8173	3.2179	3.5498	4.3784	4.3270	2.6717	2.6679		4.8581	4.1610	3.9933	3.0839
H14	2.8336	2.2152	3.2095	3.4506	3.8856	1.0955	2.2194	3.8546	2.6444	2.5435	4.0869	4.1610	4.8581		2.3569	1.7834	2.9776
H15	2.8336	3.2095	2.2152	3.8856	3.4506	2.2194	1.0955	3.8546	2.6444	4.0869	2.5435	4.8581	4.1610	2.3569		2.9776	1.7834
H16	3.3786	2.2243	3.2355	2.6661	3.2209	1.0933	2.2380	4.2942	3.7341	2.7326	4.2358	3.0839	3.9933	1.7834	2.9776		2.4124
H17	3.3786	3.2355	2.2243	3.2209	2.6661	2.2380	1.0933	4.2942	3.7341	4.2358	2.7326	3.9933	3.0839	2.9776	1.7834	2.4124

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.188	C1	C2	C6	100.491
C1	C2	H10	117.432	C1	C3	C5	100.188
C1	C3	C7	100.491	C1	C3	H11	117.432
C2	C1	C3	93.889	C2	C1	H8	112.145
C2	C1	H9	113.162	C2	C4	C5	107.670
C2	C4	H12	124.674	C2	C6	C7	102.930
C2	C6	H14	110.366	C2	C6	H16	111.210
C3	C1	H8	112.145	C3	C1	H9	113.162
C3	C5	C4	107.670	C3	C5	H13	124.674
C3	C7	C6	102.930	C3	C7	H15	110.366
C3	C7	H17	111.210	C4	C2	C6	105.280
C4	C2	H10	116.247	C4	C5	H13	127.315
C5	C3	C7	105.280	C5	C3	H11	116.247
C5	C4	H12	127.315	C6	C2	H10	114.917
C6	C7	H15	110.744	C6	C7	H17	112.353
C7	C3	H11	114.917	C7	C6	H14	110.744
C7	C6	H16	112.353	H8	C1	H9	111.306
H14	C6	H16	109.134	H15	C7	H17	109.134

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2=FULL/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=FULL/3-21G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)