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	hartrees
Energy at 0K	-210.029269
Energy at 298.15K	-210.033580
HF Energy	-210.029269
Nuclear repulsion energy	137.547041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3071	14.75
2	A'	3117	3063	3.33
3	A'	3076	3024	13.77
4	A'	2978	2927	18.92
5	A'	2249	2210	26.03
6	A'	1656	1627	22.76
7	A'	1460	1435	19.93
8	A'	1385	1361	2.33
9	A'	1306	1284	0.68
10	A'	1286	1264	1.59
11	A'	1111	1092	0.10
12	A'	1025	1008	7.41
13	A'	895	880	8.96
14	A'	545	535	0.00
15	A'	387	380	1.16
16	A'	168	166	3.71
17	A"	3035	2983	11.55
18	A"	1450	1425	9.48
19	A"	1038	1020	0.51
20	A"	954	937	44.18
21	A"	774	761	1.32
22	A"	479	471	3.66
23	A"	188	185	2.06
24	A"	164	161	0.31

Atom	x (Å)	y (Å)	z (Å)
H1	2.669	0.408	0.000
H2	2.644	-1.143	0.882
H3	2.644	-1.143	-0.882
C4	2.258	-0.609	0.000
H5	0.260	-1.579	0.000
C6	0.761	-0.607	0.000
H7	0.458	1.502	0.000
C8	0.000	0.511	0.000
N9	-2.603	0.475	0.000
C10	-1.428	0.477	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7848	1.7848	1.0972	3.1224	2.1616	2.4666	2.6710	5.2722	4.0977
H2	1.7848		1.7645	1.1010	2.5786	2.1474	3.5430	3.2411	5.5607	4.4703
H3	1.7848	1.7645		1.1010	2.5786	2.1474	3.5430	3.2411	5.5607	4.4703
C4	1.0972	1.1010	1.1010		2.2206	1.4973	2.7745	2.5208	4.9802	3.8430
H5	3.1224	2.5786	2.5786	2.2206		1.0927	3.0874	2.1060	3.5232	2.6602
C6	2.1616	2.1474	2.1474	1.4973	1.0927		2.1312	1.3527	3.5332	2.4427
H7	2.4666	3.5430	3.5430	2.7745	3.0874	2.1312		1.0920	3.2291	2.1471
C8	2.6710	3.2411	3.2411	2.5208	2.1060	1.3527	1.0920		2.6030	1.4286
N9	5.2722	5.5607	5.5607	4.9802	3.5232	3.5332	3.2291	2.6030		1.1746
C10	4.0977	4.4703	4.4703	3.8430	2.6602	2.4427	2.1471	1.4286	1.1746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.518	H1	C4	H3	108.518
H1	C4	C6	111.853	H2	C4	H3	106.580
H2	C4	C6	110.598	H3	C4	C6	110.598
C4	C6	H5	117.143	C4	C6	C8	124.281
H5	C6	C8	118.576	C6	C8	H7	121.063
C6	C8	C10	122.736	H7	C8	C10	116.201
C8	C10	N9	178.830

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

using model chemistry: B97D3/6-31+G**

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	0.168
2	H	0.178
3	H	0.178
4	C	-0.612
5	H	0.164
6	C	0.067
7	H	0.171
8	C	0.385
9	N	-0.451
10	C	-0.248

	x	y	z	Total
	4.805	-0.711	0.000	4.858
CHELPG
AIM
ESP

	x	y	z
x	12.605	-1.973	0.000
y	-1.973	7.114	0.000
z	0.000	0.000	5.120

<r²>	153.498
(<r²>)^1/2	12.389

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

using model chemistry: B97D3/6-31+G**

States and conformations

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