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	hartrees
Energy at 0K	-209.002828
Energy at 298.15K	-209.007558
Nuclear repulsion energy	141.588749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3081	7.29
2	A	3172	3061	4.62
3	A	3137	3027	2.56
4	A	3044	2937	7.46
5	A	2329	2247	8.27
6	A	1692	1632	8.75
7	A	1546	1491	18.67
8	A	1468	1416	13.01
9	A	1454	1403	0.43
10	A	1302	1256	0.94
11	A	1153	1113	2.15
12	A	978	944	14.34
13	A	897	865	2.28
14	A	706	681	1.14
15	A	428	413	0.15
16	A	171	165	3.50
17	A	3087	2978	10.30
18	A	1550	1495	11.65
19	A	1108	1069	0.32
20	A	1015	980	1.23
21	A	798	770	40.68
22	A	588	567	10.57
23	A	311	300	1.88
24	A	158	152	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.217	0.256	0.000
N2	-2.215	-0.349	0.000
C3	0.000	0.991	0.000
H4	-0.098	2.072	0.000
C5	1.214	0.418	0.000
H6	2.085	1.068	0.000
C7	1.477	-1.062	0.000
H8	0.545	-1.632	0.000
H9	2.064	-1.344	0.883
H10	2.064	-1.344	-0.883

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1669	1.4216	2.1334	2.4361	3.4004	2.9994	2.5823	3.7563	3.7563
N2	1.1669		2.5885	3.2162	3.5134	4.5274	3.7605	3.0433	4.4816	4.4816
C3	1.4216	2.5885		1.0858	1.3420	2.0864	2.5291	2.6788	3.2396	3.2396
H4	2.1334	3.2162	1.0858		2.1107	2.4024	3.5076	3.7595	4.1384	4.1384
C5	2.4361	3.5134	1.3420	2.1107		1.0871	1.5035	2.1567	2.1471	2.1471
H6	3.4004	4.5274	2.0864	2.4024	1.0871		2.2152	3.1088	2.5692	2.5692
C7	2.9994	3.7605	2.5291	3.5076	1.5035	2.2152		1.0931	1.0977	1.0977
H8	2.5823	3.0433	2.6788	3.7595	2.1567	3.1088	1.0931		1.7814	1.7814
H9	3.7563	4.4816	3.2396	4.1384	2.1471	2.5692	1.0977	1.7814		1.7669
H10	3.7563	4.4816	3.2396	4.1384	2.1471	2.5692	1.0977	1.7814	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.966	C1	C3	C5	123.621
N2	C1	C3	179.902	C3	C5	H6	118.014
C3	C5	C7	125.354	H4	C3	C5	120.413
C5	C7	H8	111.337	C5	C7	H9	110.297
C5	C7	H10	110.297	H6	C5	C7	116.632
H8	C7	H9	108.807	H8	C7	H10	108.807
H9	C7	H10	107.184

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

using model chemistry: B3LYP/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	ESP
1	C	0.281	0.583
2	N	-0.485	-0.484
3	C	-0.170	-0.619
4	H	0.236	0.248
5	C	-0.118	0.159
6	H	0.208	0.107
7	C	-0.620	-0.426
8	H	0.229	0.160
9	H	0.219	0.136
10	H	0.219	0.136

	x	y	z	Total
	3.726	1.091	0.000	3.882
CHELPG
AIM
ESP	3.712	1.081	0.000	3.867

	x	y	z
x	9.325	-0.068	0.000
y	-0.068	5.809	0.000
z	0.000	0.000	3.098

<r²>	125.811
(<r²>)^1/2	11.217

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

using model chemistry: B3LYP/3-21G

States and conformations

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