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	hartrees
Energy at 0K	-209.510486
Energy at 298.15K	-209.514892
HF Energy	-208.812327
Nuclear repulsion energy	137.875039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3060	4.79
2	A'	3253	3046	8.59
3	A'	3230	3025	8.07
4	A'	3124	2926	12.14
5	A'	2204	2064	0.24
6	A'	1736	1626	4.87
7	A'	1546	1448	10.85
8	A'	1465	1372	1.31
9	A'	1360	1274	0.15
10	A'	1343	1258	0.81
11	A'	1167	1093	0.05
12	A'	1060	992	4.18
13	A'	934	875	5.81
14	A'	554	519	0.04
15	A'	394	369	1.21
16	A'	175	163	4.37
17	A"	3207	3003	10.57
18	A"	1533	1436	6.77
19	A"	1094	1024	0.57
20	A"	1005	942	36.52
21	A"	790	739	0.82
22	A"	467	437	4.67
23	A"	196	184	1.50
24	A"	172	161	0.91

Atom	x (Å)	y (Å)	z (Å)
H1	2.636	0.467	0.000
H2	2.657	-1.068	0.877
H3	2.657	-1.068	-0.877
C4	2.262	-0.555	0.000
H5	0.288	-1.558	0.000
C6	0.769	-0.586	0.000
H7	0.440	1.505	0.000
C8	0.000	0.516	0.000
N9	-2.612	0.400	0.000
C10	-1.430	0.446	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7686	1.7686	1.0885	3.1012	2.1434	2.4289	2.6364	5.2488	4.0660
H2	1.7686		1.7549	1.0905	2.5741	2.1369	3.5084	3.2156	5.5404	4.4461
H3	1.7686	1.7549		1.0905	2.5741	2.1369	3.5084	3.2156	5.5404	4.4461
C4	1.0885	1.0905	1.0905		2.2149	1.4932	2.7506	2.5029	4.9674	3.8254
H5	3.1012	2.5741	2.5741	2.2149		1.0847	3.0674	2.0939	3.4993	2.6393
C6	2.1434	2.1369	2.1369	1.4932	1.0847		2.1175	1.3441	3.5227	2.4295
H7	2.4289	3.5084	3.5084	2.7506	3.0674	2.1175		1.0830	3.2464	2.1493
C8	2.6364	3.2156	3.2156	2.5029	2.0939	1.3441	1.0830		2.6150	1.4317
N9	5.2488	5.5404	5.5404	4.9674	3.4993	3.5227	3.2464	2.6150		1.1833
C10	4.0660	4.4461	4.4461	3.8254	2.6393	2.4295	2.1493	1.4317	1.1833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.511	H1	C4	H3	108.511
H1	C4	C6	111.280	H2	C4	H3	107.148
H2	C4	C6	110.631	H3	C4	C6	110.631
C4	C6	H5	117.571	C4	C6	C8	123.716
H5	C6	C8	118.714	C6	C8	H7	121.112
C6	C8	C10	122.112	H7	C8	C10	116.776
C8	C10	N9	179.407

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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