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	hartrees
Energy at 0K	-210.114199
Energy at 298.15K	-210.118735
Nuclear repulsion energy	140.076074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3088	14.49
2	A	3180	3056	14.64
3	A	3156	3033	4.42
4	A	3037	2919	12.81
5	A	2254	2166	24.00
6	A	1689	1624	13.66
7	A	1507	1449	25.90
8	A	1448	1392	18.19
9	A	1416	1361	1.49
10	A	1283	1233	1.62
11	A	1139	1095	0.76
12	A	980	942	18.95
13	A	901	866	1.44
14	A	672	646	0.87
15	A	396	380	0.39
16	A	158	152	3.32
17	A	3105	2985	20.41
18	A	1508	1450	17.24
19	A	1089	1047	0.04
20	A	1011	972	1.18
21	A	777	747	51.60
22	A	536	516	8.30
23	A	291	280	1.44
24	A	139	134	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.235	0.256	0.000
N2	-2.264	-0.330	0.000
C3	0.000	0.991	0.000
H4	-0.096	2.075	0.000
C5	1.226	0.408	0.000
H6	2.092	1.072	0.000
C7	1.514	-1.070	0.000
H8	0.599	-1.669	0.000
H9	2.110	-1.342	0.882
H10	2.110	-1.342	-0.882

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1843	1.4369	2.1456	2.4661	3.4257	3.0523	2.6587	3.8112	3.8112
N2	1.1843		2.6212	3.2375	3.5679	4.5764	3.8503	3.1608	4.5762	4.5762
C3	1.4369	2.6212		1.0880	1.3578	2.0936	2.5570	2.7262	3.2674	3.2674
H4	2.1456	3.2375	1.0880		2.1274	2.4067	3.5325	3.8073	4.1621	4.1621
C5	2.4661	3.5679	1.3578	2.1274		1.0911	1.5056	2.1698	2.1505	2.1505
H6	3.4257	4.5764	2.0936	2.4067	1.0911		2.2185	3.1215	2.5711	2.5711
C7	3.0523	3.8503	2.5570	3.5325	1.5056	2.2185		1.0941	1.0992	1.0992
H8	2.6587	3.1608	2.7262	3.8073	2.1698	3.1215	1.0941		1.7803	1.7803
H9	3.8112	4.5762	3.2674	4.1621	2.1505	2.5711	1.0992	1.7803		1.7648
H10	3.8112	4.5762	3.2674	4.1621	2.1505	2.5711	1.0992	1.7803	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.677	C1	C3	C5	123.849
N2	C1	C3	178.904	C3	C5	H6	117.091
C3	C5	C7	126.430	H4	C3	C5	120.474
C5	C7	H8	112.186	C5	C7	H9	110.325
C5	C7	H10	110.325	H6	C5	C7	116.479
H8	C7	H9	108.522	H8	C7	H10	108.522
H9	C7	H10	106.785

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

using model chemistry: B3LYP/LANL2DZ

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	-0.174
2	N	-0.032
3	C	-0.191
4	H	0.243
5	C	-0.064
6	H	0.213
7	C	-0.679
8	H	0.242
9	H	0.222
10	H	0.222

	x	y	z	Total
	4.286	1.163	0.000	4.441
CHELPG
AIM
ESP

	x	y	z
x	10.346	-0.024	0.000
y	-0.024	6.118	0.000
z	0.000	0.000	3.737

<r²>	129.266
(<r²>)^1/2	11.370

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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