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	hartrees
Energy at 0K	-209.513936
Energy at 298.15K	-209.518383
HF Energy	-208.807895
Nuclear repulsion energy	138.271077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3047	3.19
2	A'	3227	3027	7.46
3	A'	3190	2993	10.39
4	A'	3101	2910	11.21
5	A'	2441	2291	9.68
6	A'	1776	1667	7.02
7	A'	1549	1454	13.11
8	A'	1479	1388	2.63
9	A'	1374	1289	0.34
10	A'	1358	1274	0.31
11	A'	1172	1100	0.15
12	A'	1069	1003	5.22
13	A'	944	885	5.63
14	A'	567	532	0.07
15	A'	401	377	1.37
16	A'	180	169	4.74
17	A"	3168	2973	11.01
18	A"	1536	1442	8.75
19	A"	1108	1040	0.42
20	A"	1004	942	41.80
21	A"	807	757	1.53
22	A"	488	458	5.46
23	A"	192	180	1.51
24	A"	177	166	0.92

Atom	x (Å)	y (Å)	z (Å)
H1	2.646	0.460	0.000
H2	2.651	-1.083	0.882
H3	2.651	-1.083	-0.882
C4	2.261	-0.564	0.000
H5	0.285	-1.561	0.000
C6	0.764	-0.583	0.000
H7	0.429	1.516	0.000
C8	0.000	0.517	0.000
N9	-2.598	0.408	0.000
C10	-1.438	0.445	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7770	1.7770	1.0932	3.1075	2.1517	2.4559	2.6469	5.2441	4.0844
H2	1.7770		1.7637	1.0952	2.5694	2.1423	3.5311	3.2196	5.5271	4.4534
H3	1.7770	1.7637		1.0952	2.5694	2.1423	3.5311	3.2196	5.5271	4.4534
C4	1.0932	1.0952	1.0952		2.2133	1.4975	2.7713	2.5061	4.9549	3.8343
H5	3.1075	2.5694	2.5694	2.2133		1.0891	3.0802	2.0976	3.4912	2.6446
C6	2.1517	2.1423	2.1423	1.4975	1.0891		2.1250	1.3390	3.5043	2.4299
H7	2.4559	3.5311	3.5311	2.7713	3.0802	2.1250		1.0870	3.2230	2.1525
C8	2.6469	3.2196	3.2196	2.5061	2.0976	1.3390	1.0870		2.5999	1.4399
N9	5.2441	5.5271	5.5271	4.9549	3.4912	3.5043	3.2230	2.5999		1.1601
C10	4.0844	4.4534	4.4534	3.8343	2.6446	2.4299	2.1525	1.4399	1.1601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.580	H1	C4	H3	108.580
H1	C4	C6	111.355	H2	C4	H3	107.250
H2	C4	C6	110.478	H3	C4	C6	110.478
C4	C6	H5	116.790	C4	C6	C8	124.052
H5	C6	C8	119.158	C6	C8	H7	121.967
C6	C8	C10	121.909	H7	C8	C10	116.124
C8	C10	N9	178.950

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

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