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	hartrees
Energy at 0K	-209.471058
Energy at 298.15K	-209.475455
HF Energy	-208.803565
Nuclear repulsion energy	137.726892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3053	3.99
2	A'	3222	3038	8.01
3	A'	3200	3018	7.20
4	A'	3101	2924	10.17
5	A'	2202	2076	0.10
6	A'	1732	1633	5.50
7	A'	1551	1462	13.02
8	A'	1473	1389	2.42
9	A'	1364	1286	0.27
10	A'	1348	1271	0.29
11	A'	1168	1102	0.18
12	A'	1061	1001	4.46
13	A'	938	884	6.46
14	A'	555	523	0.03
15	A'	395	373	1.20
16	A'	175	165	4.31
17	A"	3178	2997	9.13
18	A"	1538	1450	8.53
19	A"	1100	1037	0.18
20	A"	1000	943	41.21
21	A"	795	750	0.89
22	A"	469	442	4.95
23	A"	194	183	1.53
24	A"	173	163	0.83

Atom	x (Å)	y (Å)	z (Å)
H1	2.644	0.460	0.000
H2	2.656	-1.082	0.880
H3	2.656	-1.082	-0.880
C4	2.262	-0.564	0.000
H5	0.286	-1.565	0.000
C6	0.769	-0.589	0.000
H7	0.443	1.508	0.000
C8	0.000	0.514	0.000
N9	-2.612	0.413	0.000
C10	-1.431	0.450	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7757	1.7757	1.0928	3.1080	2.1484	2.4373	2.6443	5.2557	4.0744
H2	1.7757		1.7608	1.0951	2.5736	2.1401	3.5182	3.2213	5.5461	4.4521
H3	1.7757	1.7608		1.0951	2.5736	2.1401	3.5182	3.2213	5.5461	4.4521
C4	1.0928	1.0951	1.0951		2.2148	1.4931	2.7563	2.5053	4.9703	3.8288
H5	3.1080	2.5736	2.5736	2.2148		1.0894	3.0770	2.0992	3.5091	2.6474
C6	2.1484	2.1401	2.1401	1.4931	1.0894		2.1213	1.3442	3.5258	2.4321
H7	2.4373	3.5182	3.5182	2.7563	3.0770	2.1213		1.0878	3.2449	2.1518
C8	2.6443	3.2213	3.2213	2.5053	2.0992	1.3442	1.0878		2.6137	1.4321
N9	5.2557	5.5461	5.5461	4.9703	3.5091	3.5258	3.2449	2.6137		1.1816
C10	4.0744	4.4521	4.4521	3.8288	2.6474	2.4321	2.1518	1.4321	1.1816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.512	H1	C4	H3	108.512
H1	C4	C6	111.424	H2	C4	H3	107.019
H2	C4	C6	110.618	H3	C4	C6	110.618
C4	C6	H5	117.234	C4	C6	C8	123.924
H5	C6	C8	118.841	C6	C8	H7	121.083
C6	C8	C10	122.298	H7	C8	C10	116.619
C8	C10	N9	179.181

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)