CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-271.378972
Energy at 298.15K	-271.391061
HF Energy	-270.769826
Nuclear repulsion energy	301.795544

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3114	26.74
2	A'	3131	3023	30.60
3	A'	3129	3020	61.76
4	A'	3123	3014	12.24
5	A'	3058	2952	60.98
6	A'	3047	2941	45.79
7	A'	1556	1502	3.13
8	A'	1535	1482	0.60
9	A'	1520	1467	5.74
10	A'	1339	1292	0.31
11	A'	1299	1254	1.17
12	A'	1192	1150	1.48
13	A'	1146	1107	9.00
14	A'	1120	1081	1.93
15	A'	1049	1013	3.03
16	A'	970	937	1.35
17	A'	941	908	2.21
18	A'	904	873	4.93
19	A'	878	848	8.13
20	A'	833	804	3.27
21	A'	770	743	2.46
22	A'	732	707	58.61
23	A'	459	443	1.97
24	A'	385	372	3.86
25	A"	3190	3079	11.41
26	A"	3119	3011	70.78
27	A"	3110	3002	4.17
28	A"	3045	2939	33.34
29	A"	1524	1471	1.61
30	A"	1358	1310	11.40
31	A"	1312	1266	0.00
32	A"	1304	1259	2.79
33	A"	1292	1247	0.02
34	A"	1244	1201	0.15
35	A"	1167	1126	0.08
36	A"	1135	1096	0.13
37	A"	1052	1015	0.25
38	A"	969	936	0.05
39	A"	939	907	0.07
40	A"	921	889	1.36
41	A"	820	791	5.45
42	A"	789	762	2.50
43	A"	663	640	0.14
44	A"	475	458	0.06
45	A"	255	246	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33510.7 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 32347.9 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/SDD

A	B	C
0.12629	0.10990	0.09613

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.155	0.803	0.000
C2	0.226	0.251	1.151
C3	0.226	0.251	-1.151
C4	-1.146	0.806	0.690
C5	-1.146	0.806	-0.690
C6	0.226	-1.306	0.797
C7	0.226	-1.306	-0.797
H8	1.218	1.905	0.000
H9	2.167	0.355	0.000
H10	0.507	0.484	2.191
H11	0.507	0.484	-2.191
H12	-1.972	1.071	1.355
H13	-1.972	1.071	-1.355
H14	1.136	-1.792	1.195
H15	1.136	-1.792	-1.195
H16	-0.662	-1.811	1.217
H17	-0.662	-1.811	-1.217

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5795	1.5795	2.4019	2.4019	2.4387	2.4387	1.1038	1.1070	2.3070	2.3070	3.4183	3.4183	2.8570	2.8570	3.4082	3.4082
C2	1.5795		2.3029	1.5498	2.3619	1.5966	2.4940	2.2469	2.2599	1.1020	3.3624	2.3540	3.4326	2.2368	3.2417	2.2454	3.2632
C3	1.5795	2.3029		2.3619	1.5498	2.4940	1.5966	2.2469	2.2599	3.3624	1.1020	3.4326	2.3540	3.2417	2.2368	3.2632	2.2454
C4	2.4019	1.5498	2.3619		1.3794	2.5205	2.9243	2.6968	3.4140	2.2563	3.3370	1.0932	2.2211	3.4945	3.9382	2.7128	3.2737
C5	2.4019	2.3619	1.5498	1.3794		2.9243	2.5205	2.6968	3.4140	3.3370	2.2563	2.2211	1.0932	3.9382	3.4945	3.2737	2.7128
C6	2.4387	1.5966	2.4940	2.5205	2.9243		1.5940	3.4543	2.6767	2.2860	3.4944	3.2845	3.8869	1.1063	2.2438	1.1043	2.2583
C7	2.4387	2.4940	1.5966	2.9243	2.5205	1.5940		3.4543	2.6767	3.4944	2.2860	3.8869	3.2845	2.2438	1.1063	2.2583	1.1043
H8	1.1038	2.2469	2.2469	2.6968	2.6968	3.4543	3.4543		1.8174	2.7068	2.7068	3.5651	3.5651	3.8862	3.8862	4.3388	4.3388
H9	1.1070	2.2599	2.2599	3.4140	3.4140	2.6767	2.6767	1.8174		2.7518	2.7518	4.4136	4.4136	2.6647	2.6647	3.7654	3.7654
H10	2.3070	1.1020	3.3624	2.2563	3.3370	2.2860	3.4944	2.7068	2.7518		4.3821	2.6813	4.3665	2.5621	4.1280	2.7533	4.2718
H11	2.3070	3.3624	1.1020	3.3370	2.2563	3.4944	2.2860	2.7068	2.7518	4.3821		4.3665	2.6813	4.1280	2.5621	4.2718	2.7533
H12	3.4183	2.3540	3.4326	1.0932	2.2211	3.2845	3.8869	3.5651	4.4136	2.6813	4.3665		2.7103	4.2282	4.9353	3.1679	4.0784
H13	3.4183	3.4326	2.3540	2.2211	1.0932	3.8869	3.2845	3.5651	4.4136	4.3665	2.6813	2.7103		4.9353	4.2282	4.0784	3.1679
H14	2.8570	2.2368	3.2417	3.4945	3.9382	1.1063	2.2438	3.8862	2.6647	2.5621	4.1280	4.2282	4.9353		2.3906	1.7987	3.0091
H15	2.8570	3.2417	2.2368	3.9382	3.4945	2.2438	1.1063	3.8862	2.6647	4.1280	2.5621	4.9353	4.2282	2.3906		3.0091	1.7987
H16	3.4082	2.2454	3.2632	2.7128	3.2737	1.1043	2.2583	4.3388	3.7654	2.7533	4.2718	3.1679	4.0784	1.7987	3.0091		2.4344
H17	3.4082	3.2632	2.2454	3.2737	2.7128	2.2583	1.1043	4.3388	3.7654	4.2718	2.7533	4.0784	3.1679	3.0091	1.7987	2.4344

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.265	C1	C2	C6	100.316
C1	C2	H10	117.597	C1	C3	C5	100.265
C1	C3	C7	100.316	C1	C3	H11	117.597
C2	C1	C3	93.604	C2	C1	H8	112.512
C2	C1	H9	113.368	C2	C4	C5	107.335
C2	C4	H12	125.019	C2	C6	C7	102.827
C2	C6	H14	110.380	C2	C6	H16	111.170
C3	C1	H8	112.512	C3	C1	H9	113.368
C3	C5	C4	107.335	C3	C5	H13	125.019
C3	C7	C6	102.827	C3	C7	H15	110.380
C3	C7	H17	111.170	C4	C2	C6	106.453
C4	C2	H10	115.576	C4	C5	H13	127.498
C5	C3	C7	106.453	C5	C3	H11	115.576
C5	C4	H12	127.498	C6	C2	H10	114.549
C6	C7	H15	111.102	C6	C7	H17	112.365
C7	C3	H11	114.549	C7	C6	H14	111.102
C7	C6	H16	112.365	H8	C1	H9	110.580
H14	C6	H16	108.910	H15	C7	H17	108.910

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2/SDD

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/SDD

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)