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	hartrees
Energy at 0K	-210.204348
Energy at 298.15K	-210.208797
Nuclear repulsion energy	138.510838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3055	14.07
2	A'	3152	3046	2.96
3	A'	3109	3005	14.99
4	A'	3026	2924	15.61
5	A'	2336	2257	21.93
6	A'	1707	1649	21.95
7	A'	1503	1452	19.82
8	A'	1427	1379	3.03
9	A'	1342	1297	1.17
10	A'	1325	1281	0.65
11	A'	1138	1100	0.09
12	A'	1042	1007	7.14
13	A'	915	885	6.81
14	A'	567	547	0.04
15	A'	399	386	1.49
16	A'	179	173	4.01
17	A"	3070	2966	15.59
18	A"	1493	1443	10.67
19	A"	1076	1039	0.41
20	A"	989	956	44.62
21	A"	809	781	1.61
22	A"	503	486	4.92
23	A"	196	189	1.59
24	A"	174	168	0.51

Atom	x (Å)	y (Å)	z (Å)
H1	2.665	0.395	0.000
H2	2.628	-1.146	0.877
H3	2.628	-1.146	-0.877
C4	2.245	-0.613	0.000
H5	0.253	-1.568	0.000
C6	0.752	-0.601	0.000
H7	0.457	1.493	0.000
C8	0.000	0.507	0.000
N9	-2.581	0.477	0.000
C10	-1.425	0.479	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7731	1.7731	1.0917	3.1096	2.1571	2.4659	2.6677	5.2467	4.0911
H2	1.7731		1.7540	1.0953	2.5664	2.1416	3.5274	3.2258	5.5256	4.4539
H3	1.7731	1.7540		1.0953	2.5664	2.1416	3.5274	3.2258	5.5256	4.4539
C4	1.0917	1.0953	1.0953		2.2089	1.4934	2.7622	2.5088	4.9474	3.8292
H5	3.1096	2.5664	2.5664	2.2089		1.0879	3.0673	2.0898	3.4946	2.6473
C6	2.1571	2.1416	2.1416	1.4934	1.0879		2.1141	1.3385	3.5024	2.4301
H7	2.4659	3.5274	3.5274	2.7622	3.0673	2.1141		1.0870	3.2034	2.1376
C8	2.6677	3.2258	3.2258	2.5088	2.0898	1.3385	1.0870		2.5809	1.4252
N9	5.2467	5.5256	5.5256	4.9474	3.4946	3.5024	3.2034	2.5809		1.1558
C10	4.0911	4.4539	4.4539	3.8292	2.6473	2.4301	2.1376	1.4252	1.1558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.335	H1	C4	H3	108.335
H1	C4	C6	112.174	H2	C4	H3	106.390
H2	C4	C6	110.697	H3	C4	C6	110.697
C4	C6	H5	116.806	C4	C6	C8	124.633
H5	C6	C8	118.560	C6	C8	H7	120.946
C6	C8	C10	123.085	H7	C8	C10	115.969
C8	C10	N9	179.050

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

using model chemistry: B3LYP/6-311G*

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	H	0.223	0.094
2	H	0.233	0.095
3	H	0.233	0.095
4	C	-0.651	-0.254
5	H	0.222	0.107
6	C	-0.121	0.106
7	H	0.233	0.242
8	C	-0.207	-0.466
9	N	-0.232	-0.467
10	C	0.067	0.449

	x	y	z	Total
	4.586	-0.675	0.000	4.635
CHELPG
AIM
ESP	4.609	-0.660	0.000	4.656

	x	y	z
x	11.095	-1.814	0.000
y	-1.814	6.548	0.000
z	0.000	0.000	4.156

<r²>	151.762
(<r²>)^1/2	12.319

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

using model chemistry: B3LYP/6-311G*

States and conformations

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