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	hartrees
Energy at 0K	-210.154018
Energy at 298.15K	-210.158576
Nuclear repulsion energy	141.348552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3067	6.09
2	A	3174	3040	10.98
3	A	3144	3012	2.90
4	A	3043	2915	10.78
5	A	2341	2243	15.97
6	A	1706	1634	15.21
7	A	1510	1447	14.61
8	A	1451	1390	5.11
9	A	1419	1359	1.95
10	A	1274	1220	0.28
11	A	1135	1088	0.55
12	A	977	936	13.73
13	A	909	871	1.84
14	A	669	641	1.79
15	A	399	382	0.13
16	A	160	153	4.75
17	A	3090	2961	12.72
18	A	1509	1445	8.34
19	A	1079	1034	0.05
20	A	990	948	0.67
21	A	757	725	36.09
22	A	536	513	1.38
23	A	292	280	3.44
24	A	160	153	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.225	0.251	0.000
N2	-2.231	-0.335	0.000
C3	0.000	0.989	0.000
H4	-0.099	2.071	0.000
C5	1.213	0.409	0.000
H6	2.078	1.071	0.000
C7	1.493	-1.060	0.000
H8	0.575	-1.654	0.000
H9	2.088	-1.336	0.880
H10	2.088	-1.336	-0.880

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1643	1.4299	2.1404	2.4424	3.4025	3.0174	2.6204	3.7776	3.7776
N2	1.1643		2.5941	3.2152	3.5226	4.5318	3.7932	3.0996	4.5197	4.5197
C3	1.4299	2.5941		1.0868	1.3441	2.0792	2.5354	2.7046	3.2470	3.2470
H4	2.1404	3.2152	1.0868		2.1172	2.3953	3.5128	3.7855	4.1437	4.1437
C5	2.4424	3.5226	1.3441	2.1172		1.0891	1.4958	2.1592	2.1420	2.1420
H6	3.4025	4.5318	2.0792	2.3953	1.0891		2.2098	3.1115	2.5630	2.5630
C7	3.0174	3.7932	2.5354	3.5128	1.4958	2.2098		1.0932	1.0979	1.0979
H8	2.6204	3.0996	2.7046	3.7855	2.1592	3.1115	1.0932		1.7793	1.7793
H9	3.7776	4.5197	3.2470	4.1437	2.1420	2.5630	1.0979	1.7793		1.7602
H10	3.7776	4.5197	3.2470	4.1437	2.1420	2.5630	1.0979	1.7793	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.863	C1	C3	C5	123.364
N2	C1	C3	179.178	C3	C5	H6	117.022
C3	C5	C7	126.362	H4	C3	C5	120.772
C5	C7	H8	112.083	C5	C7	H9	110.407
C5	C7	H10	110.407	H6	C5	C7	116.616
H8	C7	H9	108.596	H8	C7	H10	108.596
H9	C7	H10	106.571

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

using model chemistry: B3LYPultrafine/6-31G*

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	0.315
2	N	-0.478
3	C	-0.157
4	H	0.182
5	C	-0.051
6	H	0.154
7	C	-0.502
8	H	0.188
9	H	0.174
10	H	0.174

	x	y	z	Total
	3.996	1.169	0.000	4.163
CHELPG
AIM
ESP

	x	y	z
x	10.049	-0.041	0.000
y	-0.041	6.260	0.000
z	0.000	0.000	3.638

<r²>	126.668
(<r²>)^1/2	11.255

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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