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	hartrees
Energy at 0K	-209.391430
Energy at 298.15K	-209.395980
HF Energy	-208.809025
Nuclear repulsion energy	138.733348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3067	3.45
2	A'	3291	3047	7.32
3	A'	3247	3006	11.94
4	A'	3156	2922	13.54
5	A'	2473	2290	20.21
6	A'	1824	1689	15.41
7	A'	1580	1463	13.76
8	A'	1513	1401	1.75
9	A'	1406	1302	1.02
10	A'	1388	1285	0.35
11	A'	1196	1108	0.20
12	A'	1084	1004	4.78
13	A'	961	890	4.81
14	A'	584	541	0.16
15	A'	411	381	1.58
16	A'	186	172	5.11
17	A"	3221	2982	12.99
18	A"	1569	1453	8.57
19	A"	1143	1058	1.16
20	A"	1045	967	42.31
21	A"	849	786	2.57
22	A"	511	473	6.16
23	A"	196	182	1.43
24	A"	183	169	1.11

Atom	x (Å)	y (Å)	z (Å)
H1	2.642	0.459	0.000
H2	2.642	-1.076	0.877
H3	2.642	-1.076	-0.877
C4	2.255	-0.557	0.000
H5	0.282	-1.547	0.000
C6	0.761	-0.576	0.000
H7	0.427	1.509	0.000
C8	0.000	0.516	0.000
N9	-2.588	0.397	0.000
C10	-1.435	0.442	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7683	1.7683	1.0880	3.0978	2.1472	2.4510	2.6425	5.2304	4.0769
H2	1.7683		1.7547	1.0904	2.5622	2.1357	3.5157	3.2073	5.5042	4.4384
H3	1.7683	1.7547		1.0904	2.5622	2.1357	3.5157	3.2073	5.5042	4.4384
C4	1.0880	1.0904	1.0904		2.2073	1.4942	2.7587	2.4972	4.9359	3.8227
H5	3.0978	2.5622	2.5622	2.2073		1.0831	3.0595	2.0823	3.4660	2.6275
C6	2.1472	2.1357	2.1357	1.4942	1.0831		2.1111	1.3305	3.4870	2.4200
H7	2.4510	3.5157	3.5157	2.7587	3.0595	2.1111		1.0809	3.2138	2.1460
C8	2.6425	3.2073	3.2073	2.4972	2.0823	1.3305	1.0809		2.5909	1.4369
N9	5.2304	5.5042	5.5042	4.9359	3.4660	3.4870	3.2138	2.5909		1.1540
C10	4.0769	4.4384	4.4384	3.8227	2.6275	2.4200	2.1460	1.4369	1.1540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.531	H1	C4	H3	108.531
H1	C4	C6	111.543	H2	C4	H3	107.149
H2	C4	C6	110.476	H3	C4	C6	110.476
C4	C6	H5	116.940	C4	C6	C8	124.171
H5	C6	C8	118.889	C6	C8	H7	121.862
C6	C8	C10	121.919	H7	C8	C10	116.220
C8	C10	N9	179.320

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

using model chemistry: CISD/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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All results from a given calculation for C4H5N ((E)-2-Butenenitrile)

using model chemistry: CISD/6-31G*

States and conformations

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