CCCBDB calculation results Page

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

Energy calculated at MP3/TZVP

	hartrees
Energy at 0K	-272.003127
Energy at 298.15K	-272.015429
HF Energy	-270.942148
Nuclear repulsion energy	308.338437

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 MP3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3068	15.94
2	A'	3181	2974	13.44
3	A'	3174	2968	55.71
4	A'	3169	2963	24.31
5	A'	3119	2917	53.64
6	A'	3103	2902	38.19
7	A'	1668	1560	2.23
8	A'	1549	1449	0.51
9	A'	1529	1430	3.36
10	A'	1369	1280	0.43
11	A'	1345	1258	1.29
12	A'	1231	1151	0.77
13	A'	1171	1095	3.87
14	A'	1138	1064	1.09
15	A'	1065	996	1.00
16	A'	996	931	0.70
17	A'	978	915	0.65
18	A'	937	876	1.12
19	A'	904	845	5.43
20	A'	839	784	0.18
21	A'	797	745	3.56
22	A'	741	693	45.72
23	A'	483	452	1.33
24	A'	388	363	2.85
25	A"	3255	3044	8.26
26	A"	3175	2970	70.23
27	A"	3155	2951	2.33
28	A"	3107	2906	28.96
29	A"	1522	1423	0.49
30	A"	1400	1310	8.93
31	A"	1341	1254	2.79
32	A"	1323	1237	0.11
33	A"	1307	1222	0.26
34	A"	1259	1177	0.31
35	A"	1213	1134	0.00
36	A"	1162	1087	0.27
37	A"	1067	998	0.50
38	A"	985	921	0.00
39	A"	971	908	0.42
40	A"	946	885	2.92
41	A"	854	799	3.33
42	A"	820	767	1.38
43	A"	679	635	0.41
44	A"	486	455	0.08
45	A"	257	240	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34218.1 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 32000.8 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 MP3/TZVP

A	B	C
0.13209	0.11472	0.10045

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

Geometric Data calculated at MP3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.126	0.784	0.000
C2	0.221	0.246	1.126
C3	0.221	0.246	-1.126
C4	-1.122	0.792	0.669
C5	-1.122	0.792	-0.669
C6	0.221	-1.275	0.780
C7	0.221	-1.275	-0.780
H8	1.200	1.871	0.000
H9	2.122	0.338	0.000
H10	0.509	0.477	2.148
H11	0.509	0.477	-2.148
H12	-1.948	1.023	1.325
H13	-1.948	1.023	-1.325
H14	1.121	-1.751	1.172
H15	1.121	-1.751	-1.172
H16	-0.644	-1.784	1.201
H17	-0.644	-1.784	-1.201

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5410	1.5410	2.3449	2.3449	2.3803	2.3803	1.0891	1.0920	2.2559	2.2559	3.3556	3.3556	2.7933	2.7933	3.3423	3.3423
C2	1.5410		2.2515	1.5203	2.3073	1.5599	2.4379	2.2056	2.2110	1.0867	3.2944	2.3133	3.3639	2.1909	3.1745	2.2082	3.2067
C3	1.5410	2.2515		2.3073	1.5203	2.4379	1.5599	2.2056	2.2110	3.2944	1.0867	3.3639	2.3133	3.1745	2.1909	3.2067	2.2082
C4	2.3449	1.5203	2.3073		1.3379	2.4675	2.8591	2.6462	3.3433	2.2238	3.2700	1.0800	2.1704	3.4277	3.8581	2.6732	3.2185
C5	2.3449	2.3073	1.5203	1.3379		2.8591	2.4675	2.6462	3.3433	3.2700	2.2238	2.1704	1.0800	3.8581	3.4277	3.2185	2.6732
C6	2.3803	1.5599	2.4379	2.4675	2.8591		1.5590	3.3855	2.6119	2.2417	3.4239	3.2074	3.7970	1.0906	2.2008	1.0891	2.2203
C7	2.3803	2.4379	1.5599	2.8591	2.4675	1.5590		3.3855	2.6119	3.4239	2.2417	3.7970	3.2074	2.2008	1.0906	2.2203	1.0891
H8	1.0891	2.2056	2.2056	2.6462	2.6462	3.3855	3.3855		1.7890	2.6522	2.6522	3.5189	3.5189	3.8078	3.8078	4.2663	4.2663
H9	1.0920	2.2110	2.2110	3.3433	3.3433	2.6119	2.6119	1.7890		2.6902	2.6902	4.3351	4.3351	2.5964	2.5964	3.6876	3.6876
H10	2.2559	1.0867	3.2944	2.2238	3.2700	2.2417	3.4239	2.6522	2.6902		4.2960	2.6481	4.2887	2.5086	4.0451	2.7092	4.2019
H11	2.2559	3.2944	1.0867	3.2700	2.2238	3.4239	2.2417	2.6522	2.6902	4.2960		4.2887	2.6481	4.0451	2.5086	4.2019	2.7092
H12	3.3556	2.3133	3.3639	1.0800	2.1704	3.2074	3.7970	3.5189	4.3351	2.6481	4.2887		2.6492	4.1401	4.8322	3.0980	3.9949
H13	3.3556	3.3639	2.3133	2.1704	1.0800	3.7970	3.2074	3.5189	4.3351	4.2887	2.6481	2.6492		4.8322	4.1401	3.9949	3.0980
H14	2.7933	2.1909	3.1745	3.4277	3.8581	1.0906	2.2008	3.8078	2.5964	2.5086	4.0451	4.1401	4.8322		2.3439	1.7655	2.9573
H15	2.7933	3.1745	2.1909	3.8581	3.4277	2.2008	1.0906	3.8078	2.5964	4.0451	2.5086	4.8322	4.1401	2.3439		2.9573	1.7655
H16	3.3423	2.2082	3.2067	2.6732	3.2185	1.0891	2.2203	4.2663	3.6876	2.7092	4.2019	3.0980	3.9949	1.7655	2.9573		2.4013
H17	3.3423	3.2067	2.2082	3.2185	2.6732	2.2203	1.0891	4.2663	3.6876	4.2019	2.7092	3.9949	3.0980	2.9573	1.7655	2.4013

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	99.992	C1	C2	C6	100.280
C1	C2	H10	117.251	C1	C3	C5	99.992
C1	C3	C7	100.280	C1	C3	H11	117.251
C2	C1	C3	93.866	C2	C1	H8	112.863
C2	C1	H9	113.122	C2	C4	C5	107.487
C2	C4	H12	124.797	C2	C6	C7	102.824
C2	C6	H14	110.240	C2	C6	H16	111.712
C3	C1	H8	112.863	C3	C1	H9	113.122
C3	C5	C4	107.487	C3	C5	H13	124.797
C3	C7	C6	102.824	C3	C7	H15	110.240
C3	C7	H17	111.712	C4	C2	C6	106.461
C4	C2	H10	116.089	C4	C5	H13	127.380
C5	C3	C7	106.461	C5	C3	H11	116.089
C5	C4	H12	127.380	C6	C2	H10	114.597
C6	C7	H15	111.090	C6	C7	H17	112.749
C7	C3	H11	114.597	C7	C6	H14	111.090
C7	C6	H16	112.749	H8	C1	H9	110.217
H14	C6	H16	108.190	H15	C7	H17	108.190

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP3/TZVP

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: MP3/TZVP

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)