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	hartrees
Energy at 0K	-209.636959
Energy at 298.15K	-209.641368
HF Energy	-208.845982
Nuclear repulsion energy	137.956170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3046	4.99
2	A'	3201	3032	8.04
3	A'	3178	3010	7.82
4	A'	3078	2915	11.28
5	A'	2194	2078	0.18
6	A'	1713	1622	6.54
7	A'	1528	1447	17.36
8	A'	1451	1375	4.84
9	A'	1349	1277	0.40
10	A'	1335	1264	0.18
11	A'	1156	1095	0.07
12	A'	1052	996	5.72
13	A'	926	877	6.75
14	A'	558	528	0.01
15	A'	396	376	1.16
16	A'	176	167	3.83
17	A"	3154	2987	9.44
18	A"	1515	1434	11.45
19	A"	1084	1026	0.28
20	A"	985	933	50.10
21	A"	793	751	0.80
22	A"	480	454	4.15
23	A"	188	178	1.45
24	A"	173	164	0.27

Atom	x (Å)	y (Å)	z (Å)
H1	2.645	0.452	0.000
H2	2.651	-1.089	0.879
H3	2.651	-1.089	-0.879
C4	2.258	-0.569	0.000
H5	0.274	-1.562	0.000
C6	0.764	-0.590	0.000
H7	0.447	1.507	0.000
C8	0.000	0.516	0.000
N9	-2.604	0.415	0.000
C10	-1.429	0.455	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7733	1.7733	1.0914	3.1105	2.1494	2.4379	2.6455	5.2490	4.0737
H2	1.7733		1.7579	1.0937	2.5781	2.1399	3.5165	3.2209	5.5360	4.4497
H3	1.7733	1.7579		1.0937	2.5781	2.1399	3.5165	3.2209	5.5360	4.4497
C4	1.0914	1.0937	1.0937		2.2191	1.4941	2.7553	2.5057	4.9612	3.8271
H5	3.1105	2.5781	2.5781	2.2191		1.0889	3.0738	2.0961	3.4916	2.6398
C6	2.1494	2.1399	2.1399	1.4941	1.0889		2.1208	1.3446	3.5154	2.4298
H7	2.4379	3.5165	3.5165	2.7553	3.0738	2.1208		1.0869	3.2407	2.1508
C8	2.6455	3.2209	3.2209	2.5057	2.0961	1.3446	1.0869		2.6062	1.4304
N9	5.2490	5.5360	5.5360	4.9612	3.4916	3.5154	3.2407	2.6062		1.1758
C10	4.0737	4.4497	4.4497	3.8271	2.6398	2.4298	2.1508	1.4304	1.1758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.494	H1	C4	H3	108.494
H1	C4	C6	111.522	H2	C4	H3	106.959
H2	C4	C6	110.613	H3	C4	C6	110.613
C4	C6	H5	117.579	C4	C6	C8	123.854
H5	C6	C8	118.567	C6	C8	H7	121.067
C6	C8	C10	122.203	H7	C8	C10	116.730
C8	C10	N9	179.508

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C4H5N ((E)-2-Butenenitrile)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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