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	hartrees
Energy at 0K	-208.727901
Energy at 298.15K	-208.732392
Nuclear repulsion energy	137.322881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3078	11.14
2	A'	3091	3063	0.59
3	A'	3064	3036	7.22
4	A'	2971	2944	7.88
5	A'	2235	2214	9.01
6	A'	1649	1634	15.67
7	A'	1499	1486	21.22
8	A'	1411	1399	9.68
9	A'	1324	1312	0.62
10	A'	1310	1298	0.02
11	A'	1118	1107	1.65
12	A'	1025	1015	7.06
13	A'	905	897	10.63
14	A'	582	577	0.11
15	A'	405	402	1.13
16	A'	187	185	2.01
17	A"	3022	2994	8.06
18	A"	1494	1480	12.47
19	A"	1063	1053	2.42
20	A"	965	956	54.21
21	A"	816	808	0.85
22	A"	548	543	2.71
23	A"	192	190	1.78
24	A"	174	172	0.02

Atom	x (Å)	y (Å)	z (Å)
H1	2.660	0.409	0.000
H2	2.645	-1.151	0.890
H3	2.645	-1.151	-0.890
C4	2.258	-0.618	0.000
H5	0.255	-1.597	0.000
C6	0.753	-0.619	0.000
H7	0.480	1.490	0.000
C8	0.000	0.504	0.000
N9	-2.603	0.491	0.000
C10	-1.422	0.493	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7956	1.7956	1.1027	3.1313	2.1665	2.4338	2.6617	5.2637	4.0828
H2	1.7956		1.7791	1.1068	2.5887	2.1572	3.5292	3.2443	5.5704	4.4761
H3	1.7956	1.7791		1.1068	2.5887	2.1572	3.5292	3.2443	5.5704	4.4761
C4	1.1027	1.1068	1.1068		2.2291	1.5050	2.7581	2.5213	4.9860	3.8441
H5	3.1313	2.5887	2.5887	2.2291		1.0968	3.0951	2.1160	3.5397	2.6799
C6	2.1665	2.1572	2.1572	1.5050	1.0968		2.1272	1.3523	3.5350	2.4431
H7	2.4338	3.5292	3.5292	2.7581	3.0951	2.1272		1.0968	3.2405	2.1470
C8	2.6617	3.2443	3.2443	2.5213	2.1160	1.3523	1.0968		2.6031	1.4220
N9	5.2637	5.5704	5.5704	4.9860	3.5397	3.5350	3.2405	2.6031		1.1811
C10	4.0828	4.4761	4.4761	3.8441	2.6799	2.4431	2.1470	1.4220	1.1811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.713	H1	C4	H3	108.713
H1	C4	C6	111.432	H2	C4	H3	106.974
H2	C4	C6	110.440	H3	C4	C6	110.440
C4	C6	H5	117.043	C4	C6	C8	123.787
H5	C6	C8	119.170	C6	C8	H7	120.229
C6	C8	C10	123.421	H7	C8	C10	116.350
C8	C10	N9	179.691

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

using model chemistry: PBEPBE/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	0.223
2	H	0.236
3	H	0.236
4	C	-0.652
5	H	0.226
6	C	-0.132
7	H	0.242
8	C	-0.195
9	N	-0.485
10	C	0.301

	x	y	z	Total
	4.247	-0.679	0.000	4.301
CHELPG
AIM
ESP

	x	y	z
x	10.514	-1.798	0.000
y	-1.798	5.876	0.000
z	0.000	0.000	3.179

<r²>	153.088
(<r²>)^1/2	12.373

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

using model chemistry: PBEPBE/3-21G

States and conformations

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