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	hartrees
Energy at 0K	-209.878108
Energy at 298.15K	-209.882432
Nuclear repulsion energy	137.419062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3060	14.02
2	A'	3103	3052	0.56
3	A'	3073	3022	8.97
4	A'	2975	2926	11.83
5	A'	2255	2218	16.54
6	A'	1664	1637	21.08
7	A'	1464	1440	18.09
8	A'	1387	1364	2.52
9	A'	1300	1279	0.51
10	A'	1280	1259	0.81
11	A'	1117	1098	0.16
12	A'	1036	1019	6.92
13	A'	897	882	9.56
14	A'	546	537	0.00
15	A'	385	379	1.33
16	A'	171	168	3.44
17	A"	3029	2979	9.16
18	A"	1454	1430	9.33
19	A"	1034	1017	0.01
20	A"	956	941	35.82
21	A"	774	761	0.98
22	A"	487	479	5.33
23	A"	199	196	1.98
24	A"	168	165	0.61

Atom	x (Å)	y (Å)	z (Å)
H1	2.673	0.405	0.000
H2	2.645	-1.152	0.885
H3	2.645	-1.152	-0.885
C4	2.255	-0.615	0.000
H5	0.257	-1.585	0.000
C6	0.760	-0.610	0.000
H7	0.467	1.503	0.000
C8	0.000	0.510	0.000
N9	-2.604	0.482	0.000
C10	-1.426	0.483	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7911	1.7911	1.1020	3.1297	2.1647	2.4641	2.6749	5.2770	4.0997
H2	1.7911		1.7692	1.1060	2.5836	2.1518	3.5467	3.2473	5.5682	4.4758
H3	1.7911	1.7692		1.1060	2.5836	2.1518	3.5467	3.2473	5.5682	4.4758
C4	1.1020	1.1060	1.1060		2.2214	1.4950	2.7722	2.5206	4.9813	3.8417
H5	3.1297	2.5836	2.5836	2.2214		1.0975	3.0948	2.1105	3.5286	2.6656
C6	2.1647	2.1518	2.1518	1.4950	1.0975		2.1329	1.3535	3.5366	2.4441
H7	2.4641	3.5467	3.5467	2.7722	3.0948	2.1329		1.0973	3.2361	2.1508
C8	2.6749	3.2473	3.2473	2.5206	2.1105	1.3535	1.0973		2.6038	1.4264
N9	5.2770	5.5682	5.5682	4.9813	3.5286	3.5366	3.2361	2.6038		1.1775
C10	4.0997	4.4758	4.4758	3.8417	2.6656	2.4441	2.1508	1.4264	1.1775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.423	H1	C4	H3	108.423
H1	C4	C6	112.041	H2	C4	H3	106.226
H2	C4	C6	110.757	H3	C4	C6	110.757
C4	C6	H5	117.104	C4	C6	C8	124.398
H5	C6	C8	118.498	C6	C8	H7	120.624
C6	C8	C10	123.072	H7	C8	C10	116.304
C8	C10	N9	178.930

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

using model chemistry: PBEPBEultrafine/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	H	0.180
2	H	0.191
3	H	0.191
4	C	-0.542
5	H	0.172
6	C	-0.059
7	H	0.184
8	C	-0.165
9	N	-0.468
10	C	0.314

	x	y	z	Total
	4.512	-0.681	0.000	4.563
CHELPG
AIM
ESP

	x	y	z
x	11.382	-1.858	0.000
y	-1.858	6.302	0.000
z	0.000	0.000	3.722

<r²>	153.008
(<r²>)^1/2	12.370

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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