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	hartrees
Energy at 0K	-208.760433
Energy at 298.15K	-208.765050
HF Energy	-208.760433
Nuclear repulsion energy	138.472935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3085	7.65
2	A'	3192	3075	1.29
3	A'	3154	3038	6.73
4	A'	3060	2948	6.87
5	A'	2357	2271	14.21
6	A'	1725	1662	17.07
7	A'	1544	1488	21.77
8	A'	1463	1409	11.36
9	A'	1371	1321	0.96
10	A'	1358	1308	0.07
11	A'	1158	1116	1.88
12	A'	1058	1019	6.76
13	A'	938	904	9.86
14	A'	604	582	0.03
15	A'	421	406	1.25
16	A'	194	187	2.47
17	A"	3116	3002	6.78
18	A"	1539	1482	14.07
19	A"	1110	1070	1.78
20	A"	1011	974	61.49
21	A"	862	831	1.10
22	A"	569	548	3.17
23	A"	193	186	1.70
24	A"	181	175	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	2.608	0.318	0.000
H2	2.552	-1.213	0.884
H3	2.552	-1.213	-0.884
C4	2.182	-0.689	0.000
H5	0.179	-1.561	0.000
C6	0.706	-0.644	0.000
H7	0.532	1.421	0.000
C8	0.000	0.505	0.000
N9	-2.518	0.568	0.000
C10	-1.354	0.540	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7685	1.7685	1.0939	3.0707	2.1314	2.3513	2.6147	5.1318	3.9684
H2	1.7685		1.7675	1.0920	2.5557	2.1242	3.4352	3.2008	5.4457	4.3717
H3	1.7685	1.7675		1.0920	2.5557	2.1242	3.4352	3.2008	5.4457	4.3717
C4	1.0939	1.0920	1.0920		2.1837	1.4762	2.6788	2.4870	4.8646	3.7433
H5	3.0707	2.5557	2.5557	2.1837		1.0576	3.0028	2.0738	3.4364	2.6013
C6	2.1314	2.1242	2.1242	1.4762	1.0576		2.0723	1.3485	3.4442	2.3762
H7	2.3513	3.4352	3.4352	2.6788	3.0028	2.0723		1.0591	3.1662	2.0812
C8	2.6147	3.2008	3.2008	2.4870	2.0738	1.3485	1.0591		2.5185	1.3546
N9	5.1318	5.4457	5.4457	4.8646	3.4364	3.4442	3.1662	2.5185		1.1639
C10	3.9684	4.3717	4.3717	3.7433	2.6013	2.3762	2.0812	1.3546	1.1639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.011	H1	C4	H3	108.011
H1	C4	C6	111.186	H2	C4	H3	108.062
H2	C4	C6	110.725	H3	C4	C6	110.725
C4	C6	H5	118.104	C4	C6	C8	123.336
H5	C6	C8	118.560	C6	C8	H7	118.302
C6	C8	C10	123.063	H7	C8	C10	118.636
C8	C10	N9	179.900

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

using model chemistry: HSEh1PBE/3-21G

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	0.234
2	H	0.247
3	H	0.247
4	C	-0.680
5	H	0.246
6	C	-0.150
7	H	0.262
8	C	-0.207
9	N	-0.497
10	C	0.299

	x	y	z	Total
	4.360	-0.673	0.000	4.411
CHELPG
AIM
ESP

	x	y	z
x	9.946	-1.711	0.000
y	-1.711	5.752	0.000
z	0.000	0.000	3.112

<r²>	151.023
(<r²>)^1/2	12.289

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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