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	hartrees
Energy at 0K	-35.484787
Energy at 298.15K	-35.489256
Nuclear repulsion energy	73.443192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3076	8.45
2	A	3143	3047	16.95
3	A	3119	3024	3.33
4	A	3016	2923	16.02
5	A	2275	2205	18.42
6	A	1660	1609	14.26
7	A	1490	1445	17.86
8	A	1427	1384	4.91
9	A	1389	1346	1.97
10	A	1248	1210	0.60
11	A	1114	1080	0.33
12	A	950	921	13.67
13	A	883	856	1.61
14	A	654	634	0.89
15	A	387	375	0.08
16	A	156	151	4.14
17	A	3065	2971	20.03
18	A	1491	1445	9.60
19	A	1063	1030	1.36
20	A	979	949	0.78
21	A	743	720	41.31
22	A	517	501	3.27
23	A	283	274	2.14
24	A	144	140	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.274	0.341	0.000
N2	-2.312	-0.195	0.000
C3	0.000	1.021	0.000
H4	-0.043	2.109	0.000
C5	1.184	0.369	0.000
H6	2.086	0.984	0.000
C7	1.381	-1.127	0.000
H8	0.429	-1.666	0.000
H9	1.961	-1.433	0.882
H10	1.961	-1.433	-0.882

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1676	1.4444	2.1546	2.4586	3.4211	3.0336	2.6323	3.7934	3.7934
N2	1.1676		2.6120	3.2333	3.5410	4.5529	3.8082	3.1106	4.5348	4.5348
C3	1.4444	2.6120		1.0889	1.3521	2.0863	2.5533	2.7213	3.2628	3.2628
H4	2.1546	3.2333	1.0889		2.1298	2.4082	3.5353	3.8048	4.1644	4.1644
C5	2.4586	3.5410	1.3521	2.1298		1.0917	1.5081	2.1705	2.1512	2.1512
H6	3.4211	4.5529	2.0863	2.4082	1.0917		2.2254	3.1256	2.5762	2.5762
C7	3.0336	3.8082	2.5533	3.5353	1.5081	2.2254		1.0941	1.0992	1.0992
H8	2.6323	3.1106	2.7213	3.8048	2.1705	3.1256	1.0941		1.7828	1.7828
H9	3.7934	4.5348	3.2628	4.1644	2.1512	2.5762	1.0992	1.7828		1.7640
H10	3.7934	4.5348	3.2628	4.1644	2.1512	2.5762	1.0992	1.7828	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.822	C1	C3	C5	123.048
N2	C1	C3	179.212	C3	C5	H6	116.830
C3	C5	C7	126.343	H4	C3	C5	121.129
C5	C7	H8	112.058	C5	C7	H9	110.200
C5	C7	H10	110.200	H6	C5	C7	116.827
H8	C7	H9	108.750	H8	C7	H10	108.750
H9	C7	H10	106.722

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

using model chemistry: B3LYP/CEP-121G*

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	-0.230
2	N	0.020
3	C	-0.123
4	H	0.225
5	C	-0.077
6	H	0.190
7	C	-0.576
8	H	0.204
9	H	0.184
10	H	0.184

	x	y	z	Total
	4.171	0.946	0.000	4.277
CHELPG
AIM
ESP

	x	y	z
x	10.848	-0.334	0.000
y	-0.334	6.951	0.000
z	0.000	0.000	4.496

<r²>	102.529
(<r²>)^1/2	10.126

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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