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	hartrees
Energy at 0K	-210.079123
Energy at 298.15K	-210.083482
Nuclear repulsion energy	137.476792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	3072	14.92
2	A'	3078	3061	0.60
3	A'	3040	3023	11.58
4	A'	2950	2934	14.02
5	A'	2235	2223	14.13
6	A'	1635	1626	19.62
7	A'	1446	1438	14.38
8	A'	1370	1363	0.55
9	A'	1300	1293	0.26
10	A'	1277	1270	1.54
11	A'	1099	1092	0.13
12	A'	1014	1008	6.68
13	A'	883	878	7.19
14	A'	547	543	0.05
15	A'	386	384	1.53
16	A'	172	171	3.92
17	A"	2992	2976	11.60
18	A"	1437	1430	5.67
19	A"	1036	1030	0.36
20	A"	967	961	25.11
21	A"	788	784	0.66
22	A"	493	490	4.38
23	A"	200	199	1.65
24	A"	170	169	0.94

Atom	x (Å)	y (Å)	z (Å)
H1	2.682	0.379	0.000
H2	2.640	-1.175	0.883
H3	2.640	-1.175	-0.883
C4	2.256	-0.635	0.000
H5	0.250	-1.587	0.000
C6	0.754	-0.616	0.000
H7	0.470	1.492	0.000
C8	0.000	0.504	0.000
N9	-2.598	0.511	0.000
C10	-1.426	0.494	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7883	1.7883	1.0998	3.1279	2.1695	2.4760	2.6851	5.2820	4.1102
H2	1.7883		1.7657	1.1041	2.5810	2.1557	3.5498	3.2510	5.5730	4.4834
H3	1.7883	1.7657		1.1041	2.5810	2.1557	3.5498	3.2510	5.5730	4.4834
C4	1.0998	1.1041	1.1041		2.2210	1.5018	2.7770	2.5272	4.9875	3.8517
H5	3.1279	2.5810	2.5810	2.2210		1.0944	3.0870	2.1060	3.5370	2.6723
C6	2.1695	2.1557	2.1557	1.5018	1.0944		2.1270	1.3505	3.5368	2.4472
H7	2.4760	3.5498	3.5498	2.7770	3.0870	2.1270		1.0942	3.2216	2.1432
C8	2.6851	3.2510	3.2510	2.5272	2.1060	1.3505	1.0942		2.5981	1.4264
N9	5.2820	5.5730	5.5730	4.9875	3.5370	3.5368	3.2216	2.5981		1.1718
C10	4.1102	4.4834	4.4834	3.8517	2.6723	2.4472	2.1432	1.4264	1.1718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.471	H1	C4	H3	108.471
H1	C4	C6	112.083	H2	C4	H3	106.188
H2	C4	C6	110.707	H3	C4	C6	110.707
C4	C6	H5	116.752	C4	C6	C8	124.675
H5	C6	C8	118.573	C6	C8	H7	120.576
C6	C8	C10	123.566	H7	C8	C10	115.858
C8	C10	N9	178.799

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

using model chemistry: BLYP/6-31G(2df,p)

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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Number	Element	Mulliken
1	H	0.117
2	H	0.131
3	H	0.131
4	C	-0.398
5	H	0.098
6	C	0.026
7	H	0.109
8	C	-0.151
9	N	-0.344
10	C	0.280

	x	y	z	Total
	4.460	-0.699	0.000	4.514
CHELPG
AIM
ESP

	x	y	z
x	11.535	-1.889	0.000
y	-1.889	6.616	0.000
z	0.000	0.000	4.205

<r²>	153.385
(<r²>)^1/2	12.385

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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