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	hartrees
Energy at 0K	-209.912357
Energy at 298.15K	-209.916804
Nuclear repulsion energy	138.461207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3055	7.13
2	A'	3204	3047	4.36
3	A'	3165	3010	9.28
4	A'	3064	2914	11.50
5	A'	2375	2259	25.37
6	A'	1740	1655	23.45
7	A'	1510	1436	17.99
8	A'	1436	1366	2.57
9	A'	1344	1278	0.94
10	A'	1324	1259	0.50
11	A'	1153	1096	0.13
12	A'	1065	1012	6.37
13	A'	924	879	8.26
14	A'	567	539	0.05
15	A'	398	378	1.51
16	A'	176	168	4.10
17	A"	3126	2973	8.99
18	A"	1500	1427	10.02
19	A"	1078	1025	0.13
20	A"	998	949	40.06
21	A"	811	771	1.62
22	A"	506	482	6.06
23	A"	203	193	1.91
24	A"	175	167	0.72

Atom	x (Å)	y (Å)	z (Å)
H1	2.609	0.334	0.000
H2	2.553	-1.197	0.883
H3	2.553	-1.197	-0.883
C4	2.184	-0.673	0.000
H5	0.186	-1.549	0.000
C6	0.712	-0.631	0.000
H7	0.518	1.438	0.000
C8	0.000	0.514	0.000
N9	-2.520	0.538	0.000
C10	-1.358	0.525	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7682	1.7682	1.0933	3.0686	2.1288	2.3643	2.6150	5.1333	3.9716
H2	1.7682		1.7658	1.0911	2.5510	2.1193	3.4444	3.1978	5.4344	4.3640
H3	1.7682	1.7658		1.0911	2.5510	2.1193	3.4444	3.1978	5.4344	4.3640
C4	1.0933	1.0911	1.0911		2.1812	1.4727	2.6890	2.4854	4.8575	3.7390
H5	3.0686	2.5510	2.5510	2.1812		1.0576	3.0053	2.0714	3.4178	2.5859
C6	2.1288	2.1193	2.1193	1.4727	1.0576		2.0781	1.3482	3.4370	2.3708
H7	2.3643	3.4444	3.4444	2.6890	3.0053	2.0781		1.0592	3.1689	2.0864
C8	2.6150	3.1978	3.1978	2.4854	2.0714	1.3482	1.0592		2.5206	1.3582
N9	5.1333	5.4344	5.4344	4.8575	3.4178	3.4370	3.1689	2.5206		1.1624
C10	3.9716	4.3640	4.3640	3.7390	2.5859	2.3708	2.0864	1.3582	1.1624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.090	H1	C4	H3	108.090
H1	C4	C6	111.257	H2	C4	H3	108.033
H2	C4	C6	110.627	H3	C4	C6	110.627
C4	C6	H5	118.163	C4	C6	C8	123.481
H5	C6	C8	118.356	C6	C8	H7	118.870
C6	C8	C10	122.323	H7	C8	C10	118.807
C8	C10	N9	179.834

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

using model chemistry: HSEh1PBE/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	0.193
2	H	0.202
3	H	0.202
4	C	-0.572
5	H	0.197
6	C	-0.083
7	H	0.209
8	C	-0.184
9	N	-0.477
10	C	0.312

	x	y	z	Total
	4.606	-0.651	0.000	4.652
CHELPG
AIM
ESP

	x	y	z
x	10.750	-1.737	0.000
y	-1.737	6.152	0.000
z	0.000	0.000	3.664

<r²>	151.098
(<r²>)^1/2	12.292

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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