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	hartrees
Energy at 0K	-210.170623
Energy at 298.15K	-210.175148
Nuclear repulsion energy	141.227983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3084	4.16
2	A	3170	3056	9.35
3	A	3136	3024	2.79
4	A	3034	2925	10.35
5	A	2327	2244	24.14
6	A	1690	1630	16.75
7	A	1486	1433	18.90
8	A	1432	1380	6.56
9	A	1401	1351	3.04
10	A	1264	1218	0.68
11	A	1125	1084	0.24
12	A	969	935	15.07
13	A	903	870	2.35
14	A	665	641	1.40
15	A	394	380	0.16
16	A	158	152	4.71
17	A	3084	2974	9.43
18	A	1484	1431	10.06
19	A	1068	1030	0.64
20	A	984	949	0.90
21	A	752	725	42.05
22	A	529	510	3.28
23	A	289	279	2.71
24	A	147	141	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.227	0.251	0.000
N2	-2.238	-0.328	0.000
C3	0.000	0.987	0.000
H4	-0.098	2.069	0.000
C5	1.214	0.406	0.000
H6	2.076	1.071	0.000
C7	1.498	-1.062	0.000
H8	0.584	-1.660	0.000
H9	2.095	-1.335	0.879
H10	2.095	-1.335	-0.879

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1648	1.4307	2.1396	2.4462	3.4037	3.0249	2.6325	3.7843	3.7843
N2	1.1648		2.5954	3.2126	3.5292	4.5354	3.8073	3.1200	4.5339	4.5339
C3	1.4307	2.5954		1.0863	1.3460	2.0782	2.5383	2.7105	3.2482	3.2482
H4	2.1396	3.2126	1.0863		2.1183	2.3928	3.5144	3.7906	4.1432	4.1432
C5	2.4462	3.5292	1.3460	2.1183		1.0887	1.4955	2.1603	2.1399	2.1399
H6	3.4037	4.5354	2.0782	2.3928	1.0887		2.2101	3.1123	2.5614	2.5614
C7	3.0249	3.8073	2.5383	3.5144	1.4955	2.2101		1.0925	1.0971	1.0971
H8	2.6325	3.1200	2.7105	3.7906	2.1603	3.1123	1.0925		1.7783	1.7783
H9	3.7843	4.5339	3.2482	4.1432	2.1399	2.5614	1.0971	1.7783		1.7590
H10	3.7843	4.5339	3.2482	4.1432	2.1399	2.5614	1.0971	1.7783	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.757	C1	C3	C5	123.486
N2	C1	C3	178.850	C3	C5	H6	116.808
C3	C5	C7	126.500	H4	C3	C5	120.758
C5	C7	H8	112.237	C5	C7	H9	110.308
C5	C7	H10	110.308	H6	C5	C7	116.693
H8	C7	H9	108.614	H8	C7	H10	108.614
H9	C7	H10	106.575

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.005	0.581
2	N	-0.507	-0.529
3	C	0.209	-0.565
4	H	0.167	0.234
5	C	0.059	0.155
6	H	0.145	0.087
7	C	-0.584	-0.267
8	H	0.178	0.116
9	H	0.169	0.094
10	H	0.169	0.094

	x	y	z	Total
	4.255	1.160	0.000	4.410
CHELPG
AIM
ESP	4.227	1.166	0.000	4.385

	x	y	z
x	11.242	-0.018	0.000
y	-0.018	7.116	0.000
z	0.000	0.000	5.045

<r²>	127.698
(<r²>)^1/2	11.300

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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