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	hartrees
Energy at 0K	-209.002374
Energy at 298.15K	-209.006953
Nuclear repulsion energy	138.141107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3058	10.65
2	A'	3167	3047	0.86
3	A'	3126	3007	9.30
4	A'	3042	2926	9.44
5	A'	2332	2243	11.58
6	A'	1704	1640	14.63
7	A'	1549	1490	18.58
8	A'	1465	1409	6.67
9	A'	1371	1319	0.81
10	A'	1361	1309	0.00
11	A'	1150	1106	1.85
12	A'	1037	997	5.83
13	A'	930	895	8.17
14	A'	596	573	0.03
15	A'	417	401	1.25
16	A'	193	186	2.51
17	A"	3085	2968	10.49
18	A"	1544	1485	11.31
19	A"	1109	1067	1.19
20	A"	1007	968	52.24
21	A"	855	822	1.01
22	A"	562	540	2.85
23	A"	192	185	1.66
24	A"	180	174	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	2.652	0.403	0.000
H2	2.634	-1.142	0.883
H3	2.634	-1.142	-0.883
C4	2.251	-0.614	0.000
H5	0.256	-1.582	0.000
C6	0.747	-0.612	0.000
H7	0.471	1.481	0.000
C8	0.000	0.501	0.000
N9	-2.587	0.486	0.000
C10	-1.421	0.490	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7803	1.7803	1.0939	3.1119	2.1585	2.4321	2.6537	5.2400	4.0735
H2	1.7803		1.7662	1.0977	2.5742	2.1491	3.5120	3.2272	5.5397	4.4586
H3	1.7803	1.7662		1.0977	2.5742	2.1491	3.5120	3.2272	5.5397	4.4586
C4	1.0939	1.0977	1.0977		2.2175	1.5036	2.7487	2.5121	4.9619	3.8340
H5	3.1119	2.5742	2.5742	2.2175		1.0875	3.0705	2.0989	3.5160	2.6654
C6	2.1585	2.1491	2.1491	1.5036	1.0875		2.1109	1.3407	3.5108	2.4319
H7	2.4321	3.5120	3.5120	2.7487	3.0705	2.1109		1.0872	3.2165	2.1358
C8	2.6537	3.2272	3.2272	2.5121	2.0989	1.3407	1.0872		2.5875	1.4207
N9	5.2400	5.5397	5.5397	4.9619	3.5160	3.5108	3.2165	2.5875		1.1668
C10	4.0735	4.4586	4.4586	3.8340	2.6654	2.4319	2.1358	1.4207	1.1668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.647	H1	C4	H3	108.647
H1	C4	C6	111.421	H2	C4	H3	107.127
H2	C4	C6	110.437	H3	C4	C6	110.437
C4	C6	H5	116.780	C4	C6	C8	123.958
H5	C6	C8	119.262	C6	C8	H7	120.431
C6	C8	C10	123.422	H7	C8	C10	116.148
C8	C10	N9	179.732

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

using model chemistry: B3LYP/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	0.208
2	H	0.221
3	H	0.221
4	C	-0.607
5	H	0.215
6	C	-0.120
7	H	0.231
8	C	-0.172
9	N	-0.481
10	C	0.284

	x	y	z	Total
	4.260	-0.670	0.000	4.313
CHELPG
AIM
ESP

	x	y	z
x	9.960	-1.734	0.000
y	-1.734	5.781	0.000
z	0.000	0.000	3.109

<r²>	151.905
(<r²>)^1/2	12.325

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

using model chemistry: B3LYP/3-21G*

States and conformations

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