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	hartrees
Energy at 0K	-210.138039
Energy at 298.15K	-210.142622
Nuclear repulsion energy	142.214654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3062	6.00
2	A	3181	3036	11.35
3	A	3156	3012	2.59
4	A	3055	2916	10.30
5	A	2364	2256	18.51
6	A	1720	1642	17.34
7	A	1501	1432	20.77
8	A	1445	1379	6.72
9	A	1409	1345	4.80
10	A	1273	1215	0.63
11	A	1138	1086	0.17
12	A	981	937	15.81
13	A	921	879	2.11
14	A	677	646	1.75
15	A	403	385	0.16
16	A	160	153	4.53
17	A	3110	2968	12.10
18	A	1498	1430	11.67
19	A	1076	1026	0.36
20	A	994	949	0.64
21	A	759	725	46.04
22	A	541	517	3.60
23	A	294	280	2.73
24	A	151	144	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.218	0.250	0.000
N2	-2.212	-0.336	0.000
C3	0.000	0.985	0.000
H4	-0.098	2.065	0.000
C5	1.205	0.406	0.000
H6	2.069	1.067	0.000
C7	1.480	-1.054	0.000
H8	0.565	-1.647	0.000
H9	2.073	-1.330	0.876
H10	2.073	-1.330	-0.876

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1541	1.4223	2.1330	2.4284	3.3871	2.9960	2.6033	3.7546	3.7546
N2	1.1541		2.5764	3.1993	3.4974	4.5054	3.7611	3.0715	4.4859	4.4859
C3	1.4223	2.5764		1.0848	1.3371	2.0710	2.5189	2.6915	3.2290	3.2290
H4	2.1330	3.1993	1.0848		2.1094	2.3860	3.4951	3.7706	4.1244	4.1244
C5	2.4284	3.4974	1.3371	2.1094		1.0873	1.4857	2.1506	2.1301	2.1301
H6	3.3871	4.5054	2.0710	2.3860	1.0873		2.2009	3.1023	2.5522	2.5522
C7	2.9960	3.7611	2.5189	3.4951	1.4857	2.2009		1.0897	1.0940	1.0940
H8	2.6033	3.0715	2.6915	3.7706	2.1506	3.1023	1.0897		1.7725	1.7725
H9	3.7546	4.4859	3.2290	4.1244	2.1301	2.5522	1.0940	1.7725		1.7526
H10	3.7546	4.4859	3.2290	4.1244	2.1301	2.5522	1.0940	1.7725	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.939	C1	C3	C5	123.265
N2	C1	C3	179.389	C3	C5	H6	116.980
C3	C5	C7	126.262	H4	C3	C5	120.795
C5	C7	H8	112.330	C5	C7	H9	110.403
C5	C7	H10	110.403	H6	C5	C7	116.758
H8	C7	H9	108.525	H8	C7	H10	108.525
H9	C7	H10	106.452

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

using model chemistry: mPW1PW91/6-311G*

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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Number	Element	Mulliken
1	C	0.104
2	N	-0.284
3	C	-0.207
4	H	0.250
5	C	-0.143
6	H	0.225
7	C	-0.699
8	H	0.261
9	H	0.247
10	H	0.247

	x	y	z	Total
	4.067	1.170	0.000	4.232
CHELPG
AIM
ESP

<r²>	125.401
(<r²>)^1/2	11.198

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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