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	hartrees
Energy at 0K	-210.053068
Energy at 298.15K	-210.057472
HF Energy	-210.053068
Nuclear repulsion energy	138.455960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3042	3.60
2	A'	3201	3032	5.18
3	A'	3168	3000	7.54
4	A'	3075	2912	8.04
5	A'	2415	2287	23.53
6	A'	1762	1669	20.92
7	A'	1514	1434	15.51
8	A'	1438	1361	2.07
9	A'	1344	1273	0.90
10	A'	1321	1251	0.37
11	A'	1152	1091	0.09
12	A'	1056	1000	5.55
13	A'	923	874	6.96
14	A'	569	538	0.05
15	A'	399	378	1.46
16	A'	178	169	4.15
17	A"	3140	2974	7.06
18	A"	1504	1424	8.97
19	A"	1080	1023	0.35
20	A"	994	941	39.38
21	A"	808	765	1.75
22	A"	500	473	5.75
23	A"	182	173	1.90
24	A"	168	159	0.40

Atom	x (Å)	y (Å)	z (Å)
H1	2.605	0.351	0.000
H2	2.557	-1.180	0.883
H3	2.557	-1.180	-0.883
C4	2.187	-0.659	0.000
H5	0.190	-1.543	0.000
C6	0.713	-0.625	0.000
H7	0.512	1.442	0.000
C8	0.000	0.516	0.000
N9	-2.521	0.516	0.000
C10	-1.362	0.517	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7674	1.7674	1.0926	3.0684	2.1286	2.3596	2.6098	5.1282	3.9701
H2	1.7674		1.7656	1.0898	2.5523	2.1191	3.4399	3.1930	5.4263	4.3611
H3	1.7674	1.7656		1.0898	2.5523	2.1191	3.4399	3.1930	5.4263	4.3611
C4	1.0926	1.0898	1.0898		2.1837	1.4749	2.6865	2.4828	4.8525	3.7388
H5	3.0684	2.5523	2.5523	2.1837		1.0565	3.0019	2.0680	3.4047	2.5792
C6	2.1286	2.1191	2.1191	1.4749	1.0565		2.0759	1.3451	3.4289	2.3679
H7	2.3596	3.4399	3.4399	2.6865	3.0019	2.0759		1.0576	3.1712	2.0901
C8	2.6098	3.1930	3.1930	2.4828	2.0680	1.3451	1.0576		2.5210	1.3621
N9	5.1282	5.4263	5.4263	4.8525	3.4047	3.4289	3.1712	2.5210		1.1589
C10	3.9701	4.3611	4.3611	3.7388	2.5792	2.3679	2.0901	1.3621	1.1589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.165	H1	C4	H3	108.165
H1	C4	C6	111.130	H2	C4	H3	108.211
H2	C4	C6	110.534	H3	C4	C6	110.534
C4	C6	H5	118.292	C4	C6	C8	123.319
H5	C6	C8	118.389	C6	C8	H7	119.047
C6	C8	C10	122.006	H7	C8	C10	118.947
C8	C10	N9	179.961

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

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	H	0.182
2	H	0.193
3	H	0.193
4	C	-0.535
5	H	0.194
6	C	-0.090
7	H	0.207
8	C	-0.169
9	N	-0.462
10	C	0.286

	x	y	z	Total
	4.511	-0.540	0.000	4.543
CHELPG
AIM
ESP

	x	y	z
x	10.358	-1.546	0.000
y	-1.546	6.066	0.000
z	0.000	0.000	3.653

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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