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	hartrees
Energy at 0K	-169.893885
Energy at 298.15K	-169.896416
Nuclear repulsion energy	89.997446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3140	2.83
2	A'	3183	3062	1.11
3	A'	3175	3054	0.30
4	A'	2335	2246	2.87
5	A'	1685	1621	1.09
6	A'	1499	1442	6.77
7	A'	1364	1312	0.03
8	A'	1151	1107	4.91
9	A'	889	855	1.03
10	A'	625	601	0.11
11	A'	268	258	1.31
12	A"	1029	990	9.10
13	A"	1006	968	62.11
14	A"	768	739	12.17
15	A"	402	387	0.27

Atom	x (Å)	y (Å)
C1	-0.584	-0.528
N2	-1.067	-1.589
C3	0.000	0.770
H4	-0.698	1.603
C5	1.320	0.984
H6	2.032	0.167
H7	1.720	1.992

	C1	N2	C3	H4	C5	H6	H7
C1		1.1662	1.4233	2.1335	2.4316	2.7070	3.4141
N2	1.1662		2.5895	3.2135	3.5102	3.5620	4.5376
C3	1.4233	2.5895		1.0863	1.3374	2.1198	2.1095
H4	2.1335	3.2135	1.0863		2.1105	3.0845	2.4486
C5	2.4316	3.5102	1.3374	2.1105		1.0840	1.0839
H6	2.7070	3.5620	2.1198	3.0845	1.0840		1.8515
H7	3.4141	4.5376	2.1095	2.4486	1.0839	1.8515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.801	C1	C3	C5	123.451
N2	C1	C3	179.795	C3	C5	H6	121.841
C3	C5	H7	120.848	H4	C3	C5	120.748
H6	C5	H7	117.311

All results from a given calculation for C₃H₃N (acrylonitrile)

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	C	0.288
2	N	-0.473
3	C	-0.171
4	H	0.244
5	C	-0.324
6	H	0.221
7	H	0.215

	x	y	z	Total
	1.842	3.133	0.000	3.635
CHELPG
AIM
ESP

	x	y	z
x	5.863	1.889	0.000
y	1.889	5.801	0.000
z	0.000	0.000	1.648

<r²>	78.289
(<r²>)^1/2	8.848

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)