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	hartrees
Energy at 0K	-41.907188
Energy at 298.15K	-41.913723
HF Energy	-41.152726
Nuclear repulsion energy	101.339301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3045	8.62
2	A	3195	3033	38.29
3	A	3183	3022	3.77
4	A	3178	3017	3.62
5	A	3168	3007	23.71
6	A	3104	2947	10.92
7	A	3082	2926	28.10
8	A	2170	2060	0.08
9	A	1738	1650	0.54
10	A	1520	1443	12.20
11	A	1504	1428	10.08
12	A	1496	1420	9.69
13	A	1450	1376	3.04
14	A	1373	1303	1.08
15	A	1341	1273	0.11
16	A	1315	1249	6.69
17	A	1244	1181	0.18
18	A	1158	1099	0.93
19	A	1111	1055	3.16
20	A	1085	1030	2.62
21	A	1012	961	65.10
22	A	963	915	8.97
23	A	936	889	3.88
24	A	908	862	1.02
25	A	773	734	0.65
26	A	550	522	2.09
27	A	447	424	0.08
28	A	340	322	0.01
29	A	285	270	0.85
30	A	262	249	5.42
31	A	204	194	1.04
32	A	132	126	3.20
33	A	70	66	2.18

Atom	x (Å)	y (Å)	z (Å)
H1	3.580	0.281	0.131
H2	3.059	-1.094	-0.876
H3	2.676	-1.077	0.876
C4	2.765	-0.449	-0.027
H5	1.421	0.911	-1.211
C6	1.456	0.261	-0.324
H7	0.338	-0.518	1.328
C8	0.332	0.134	0.446
C9	-0.968	0.868	0.135
N10	-2.986	-0.882	-0.217
C11	-2.094	-0.091	-0.068
H12	-0.859	1.477	-0.777
H13	-1.251	1.540	0.966

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7822	1.7932	1.1057	2.6187	2.1724	3.5475	3.2672	4.5856	6.6774	5.6902	4.6869	5.0617
H2	1.7822		1.7929	1.1056	2.6103	2.1704	3.5483	3.2700	4.5915	6.0842	5.3114	4.6875	5.3759
H3	1.7932	1.7929		1.1030	3.1428	2.1723	2.4461	2.6736	4.1958	5.7698	4.9615	4.6641	4.7196
C4	1.1057	1.1056	1.1030		2.2487	1.5189	2.7807	2.5469	3.9616	5.7705	4.8727	4.1727	4.5902
H5	2.6187	2.6103	3.1428	2.2487		1.0992	3.1078	2.1290	2.7422	4.8603	3.8298	2.3895	3.5029
C6	2.1724	2.1704	2.1723	1.5189	1.0992		2.1418	1.3687	2.5403	4.5880	3.5770	2.6542	3.2596
H7	3.5475	3.5483	2.4461	2.7807	3.1078	2.1418		1.0973	2.2464	3.6831	2.8363	3.1377	2.6250
C8	3.2672	3.2700	2.6736	2.5469	2.1290	1.3687	1.0973		1.5237	3.5323	2.4898	2.1718	2.1793
C9	4.5856	4.5915	4.1958	3.9616	2.7422	2.5403	2.2464	1.5237		2.6939	1.4934	1.1027	1.1051
N10	6.6774	6.0842	5.7698	5.7705	4.8603	4.5880	3.6831	3.5323	2.6939		1.2007	3.2246	3.2049
C11	5.6902	5.3114	4.9615	4.8727	3.8298	3.5770	2.8363	2.4898	1.4934	1.2007		2.1183	2.1071
H12	4.6869	4.6875	4.6641	4.1727	2.3895	2.6542	3.1377	2.1718	1.1027	3.2246	2.1183		1.7873
H13	5.0617	5.3759	4.7196	4.5902	3.5029	3.2596	2.6250	2.1793	1.1051	3.2049	2.1071	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.403	H1	C4	H3	108.566
H1	C4	C6	110.743	H2	C4	H3	108.543
H2	C4	C6	110.584	H3	C4	C6	110.895
C4	C6	H5	117.487	C4	C6	C8	123.681
H5	C6	C8	118.832	C6	C8	H7	120.178
C6	C8	C9	122.773	H7	C8	C9	117.049
C8	C9	C11	111.221	C8	C9	H12	110.540
C8	C9	H13	110.993	C9	C11	N10	178.669
C11	C9	H12	108.429	C11	C9	H13	107.428
H12	C9	H13	108.103

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)

using model chemistry: MP2/CEP-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H7N ((E)-3-Pentenenitrile)

using model chemistry: MP2/CEP-31G*

States and conformations

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)