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	hartrees
Energy at 0K	-208.917823
Energy at 298.15K	-208.922554
Nuclear repulsion energy	141.754899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3079	5.09
2	A	3180	3057	4.75
3	A	3148	3025	1.72
4	A	3048	2930	5.90
5	A	2332	2241	9.58
6	A	1698	1632	9.84
7	A	1538	1478	21.53
8	A	1462	1405	16.70
9	A	1447	1391	1.39
10	A	1297	1247	1.33
11	A	1152	1107	2.20
12	A	983	945	16.19
13	A	908	872	2.44
14	A	707	679	1.39
15	A	429	412	0.22
16	A	172	165	3.49
17	A	3101	2981	7.83
18	A	1541	1481	13.86
19	A	1103	1061	0.52
20	A	1014	975	1.13
21	A	800	769	46.83
22	A	589	566	12.95
23	A	310	298	1.91
24	A	156	150	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	-1.212	0.254	0.000
N2	-2.210	-0.353	0.000
C3	0.000	0.992	0.000
H4	-0.100	2.074	0.000
C5	1.214	0.419	0.000
H6	2.086	1.069	0.000
C7	1.471	-1.058	0.000
H8	0.535	-1.625	0.000
H9	2.057	-1.342	0.884
H10	2.057	-1.342	-0.884

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1679	1.4192	2.1333	2.4313	3.3974	2.9863	2.5661	3.7443	3.7443
N2	1.1679		2.5871	3.2164	3.5093	4.5251	3.7472	3.0254	4.4687	4.4687
C3	1.4192	2.5871		1.0867	1.3422	2.0874	2.5228	2.6716	3.2348	3.2348
H4	2.1333	3.2164	1.0867		2.1130	2.4055	3.5035	3.7536	4.1360	4.1360
C5	2.4313	3.5093	1.3422	2.1130		1.0882	1.4987	2.1537	2.1435	2.1435
H6	3.3974	4.5251	2.0874	2.4055	1.0882		2.2142	3.1089	2.5685	2.5685
C7	2.9863	3.7472	2.5228	3.5035	1.4987	2.2142		1.0941	1.0985	1.0985
H8	2.5661	3.0254	2.6716	3.7536	2.1537	3.1089	1.0941		1.7830	1.7830
H9	3.7443	4.4687	3.2348	4.1360	2.1435	2.5685	1.0985	1.7830		1.7680
H10	3.7443	4.4687	3.2348	4.1360	2.1435	2.5685	1.0985	1.7830	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.081	C1	C3	C5	123.374
N2	C1	C3	179.987	C3	C5	H6	118.006
C3	C5	C7	125.163	H4	C3	C5	120.544
C5	C7	H8	111.372	C5	C7	H9	110.289
C5	C7	H10	110.289	H6	C5	C7	116.832
H8	C7	H9	108.807	H8	C7	H10	108.807
H9	C7	H10	107.163

All results from a given calculation for C₄H₅N ((Z)-2-Butenenitrile)

using model chemistry: B3PW91/3-21G

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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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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Number	Element	Mulliken
1	C	0.296
2	N	-0.500
3	C	-0.202
4	H	0.265
5	C	-0.146
6	H	0.236
7	C	-0.685
8	H	0.252
9	H	0.242
10	H	0.242

	x	y	z	Total
	3.801	1.101	0.000	3.957
CHELPG
AIM
ESP

<r²>	125.284
(<r²>)^1/2	11.193

All results from a given calculation for C4H5N ((Z)-2-Butenenitrile)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₄H₅N ((Z)-2-Butenenitrile)