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	hartrees
Energy at 0K	-248.772248
Energy at 298.15K	-248.778884
HF Energy	-247.896197
Nuclear repulsion energy	193.806402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3032	14.34
2	A	3178	3020	21.22
3	A	3164	3006	3.16
4	A	3146	2989	14.50
5	A	3141	2985	1.84
6	A	3084	2931	6.37
7	A	3070	2917	19.85
8	A	2201	2091	0.60
9	A	1731	1645	0.68
10	A	1513	1438	10.57
11	A	1497	1423	7.52
12	A	1480	1406	9.20
13	A	1430	1359	2.96
14	A	1362	1295	1.60
15	A	1330	1264	0.06
16	A	1309	1244	4.68
17	A	1235	1174	0.08
18	A	1148	1090	0.41
19	A	1103	1048	3.05
20	A	1073	1020	0.92
21	A	993	944	39.32
22	A	962	914	7.91
23	A	947	900	2.74
24	A	905	860	0.70
25	A	759	721	0.36
26	A	563	535	0.81
27	A	454	432	0.27
28	A	363	345	0.22
29	A	290	276	0.98
30	A	265	252	4.61
31	A	204	194	0.96
32	A	136	129	3.27
33	A	73	69	2.23

Atom	x (Å)	y (Å)	z (Å)
H1	3.608	0.253	0.067
H2	3.059	-1.189	-0.787
H3	2.719	-1.008	0.945
C4	2.790	-0.472	-0.005
H5	1.461	0.779	-1.267
C6	1.498	0.215	-0.335
H7	0.406	-0.391	1.366
C8	0.401	0.173	0.434
C9	-0.885	0.880	0.082
N10	-2.880	-0.837	-0.151
C11	-2.000	-0.066	-0.054
H12	-0.772	1.426	-0.861
H13	-1.151	1.610	0.856

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7639	1.7753	1.0950	2.5819	2.1483	3.5143	3.2284	4.5362	6.5820	5.6183	4.6286	5.0113
H2	1.7639		1.7747	1.0950	2.5801	2.1472	3.5082	3.2262	4.5373	5.9825	5.2336	4.6390	5.3157
H3	1.7753	1.7747		1.0931	3.1097	2.1502	2.4299	2.6507	4.1588	5.7071	4.9147	4.6231	4.6732
C4	1.0950	1.0950	1.0931		2.2193	1.5000	2.7509	2.5129	3.9167	5.6833	4.8077	4.1263	4.5397
H5	2.5819	2.5801	3.1097	2.2193		1.0906	3.0683	2.0939	2.7078	4.7645	3.7636	2.3604	3.4669
C6	2.1483	2.1472	2.1502	1.5000	1.0906		2.1096	1.3400	2.5087	4.5058	3.5204	2.6265	3.2222
H7	3.5143	3.5082	2.4299	2.7509	3.0683	2.1096		1.0892	2.2208	3.6466	2.8131	3.1062	2.5865
C8	3.2284	3.2262	2.6507	2.5129	2.0939	1.3400	1.0892		1.5094	3.4825	2.4621	2.1503	2.1570
C9	4.5362	4.5373	4.1588	3.9167	2.7078	2.5087	2.2208	1.5094		2.6426	1.4686	1.0948	1.0964
N10	6.5820	5.9825	5.7071	5.6833	4.7645	4.5058	3.6466	3.4825	2.6426		1.1741	3.1727	3.1604
C11	5.6183	5.2336	4.9147	4.8077	3.7636	3.5204	2.8131	2.4621	1.4686	1.1741		2.0933	2.0867
H12	4.6286	4.6390	4.6231	4.1263	2.3604	2.6265	3.1062	2.1503	1.0948	3.1727	2.0933		1.7671
H13	5.0113	5.3157	4.6732	4.5397	3.4669	3.2222	2.5865	2.1570	1.0964	3.1604	2.0867	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.304	H1	C4	H3	108.448
H1	C4	C6	110.788	H2	C4	H3	108.403
H2	C4	C6	110.709	H3	C4	C6	111.065
C4	C6	H5	117.015	C4	C6	C8	124.371
H5	C6	C8	118.614	C6	C8	H7	120.209
C6	C8	C9	123.286	H7	C8	C9	116.505
C8	C9	C11	111.531	C8	C9	H12	110.309
C8	C9	H13	110.746	C9	C11	N10	178.867
C11	C9	H12	108.617	C11	C9	H13	108.003
H12	C9	H13	107.506

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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