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	hartrees
Energy at 0K	-210.150897
Energy at 298.15K	-210.155340
HF Energy	-210.150897
Nuclear repulsion energy	139.087545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3064	4.10
2	A'	3190	3051	4.74
3	A'	3145	3008	10.26
4	A'	3056	2923	10.87
5	A'	2377	2274	31.86
6	A'	1736	1661	25.31
7	A'	1493	1428	18.73
8	A'	1420	1359	2.56
9	A'	1352	1294	1.76
10	A'	1329	1271	1.00
11	A'	1143	1093	0.03
12	A'	1045	999	6.98
13	A'	918	878	7.38
14	A'	569	545	0.15
15	A'	402	384	1.70
16	A'	176	169	4.61
17	A"	3116	2981	7.34
18	A"	1476	1412	9.15
19	A"	1080	1033	0.77
20	A"	987	944	42.64
21	A"	812	776	1.99
22	A"	497	475	4.48
23	A"	182	174	0.62
24	A"	170	162	1.56

Atom	x (Å)	y (Å)	z (Å)
H1	2.638	0.440	0.000
H2	2.625	-1.098	0.877
H3	2.625	-1.098	-0.877
C4	2.241	-0.574	0.000
H5	0.262	-1.551	0.000
C6	0.753	-0.585	0.000
H7	0.443	1.499	0.000
C8	0.000	0.512	0.000
N9	-2.573	0.424	0.000
C10	-1.424	0.454	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7706	1.7706	1.0889	3.1000	2.1457	2.4373	2.6392	5.2112	4.0623
H2	1.7706		1.7535	1.0913	2.5605	2.1297	3.5034	3.2013	5.4863	4.4236
H3	1.7706	1.7535		1.0913	2.5605	2.1297	3.5034	3.2013	5.4863	4.4236
C4	1.0889	1.0913	1.0913		2.2071	1.4880	2.7440	2.4899	4.9162	3.8062
H5	3.1000	2.5605	2.5605	2.2071		1.0839	3.0552	2.0788	3.4547	2.6191
C6	2.1457	2.1297	2.1297	1.4880	1.0839		2.1065	1.3297	3.4754	2.4118
H7	2.4373	3.5034	3.5034	2.7440	3.0552	2.1065		1.0824	3.2019	2.1399
C8	2.6392	3.2013	3.2013	2.4899	2.0788	1.3297	1.0824		2.5744	1.4252
N9	5.2112	5.4863	5.4863	4.9162	3.4547	3.4754	3.2019	2.5744		1.1493
C10	4.0623	4.4236	4.4236	3.8062	2.6191	2.4118	2.1399	1.4252	1.1493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.609	H1	C4	H3	108.609
H1	C4	C6	111.808	H2	C4	H3	106.917
H2	C4	C6	110.374	H3	C4	C6	110.374
C4	C6	H5	117.353	C4	C6	C8	124.078
H5	C6	C8	118.569	C6	C8	H7	121.350
C6	C8	C10	122.160	H7	C8	C10	116.491
C8	C10	N9	179.155

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.265
2	H	0.262
3	H	0.262
4	C	-0.697
5	H	0.261
6	C	-0.373
7	H	0.332
8	C	-0.056
9	N	-0.702
10	C	0.446

	x	y	z	Total
	4.804	-0.615	0.000	4.844
CHELPG
AIM
ESP

	x	y	z
x	11.873	-1.638	0.000
y	-1.638	7.358	0.000
z	0.000	0.000	5.698

<r²>	150.403
(<r²>)^1/2	12.264

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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