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	hartrees
Energy at 0K	-170.617182
Energy at 298.15K	-170.619474
Nuclear repulsion energy	89.377983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3166	1.96
2	A'	3119	3076	1.01
3	A'	3111	3068	0.35
4	A'	2259	2228	4.05
5	A'	1639	1616	0.80
6	A'	1405	1386	5.44
7	A'	1278	1261	0.09
8	A'	1078	1064	3.37
9	A'	874	862	0.68
10	A'	559	551	0.00
11	A'	227	224	2.21
12	A"	970	957	22.60
13	A"	929	917	29.64
14	A"	690	681	10.50
15	A"	341	337	0.41

Atom	x (Å)	y (Å)
C1	-0.581	-0.531
N2	-1.082	-1.596
C3	0.000	0.774
H4	-0.707	1.612
C5	1.331	0.989
H6	2.045	0.163
H7	1.730	2.006

	C1	N2	C3	H4	C5	H6	H7
C1		1.1769	1.4288	2.1466	2.4424	2.7162	3.4315
N2	1.1769		2.6056	3.2296	3.5360	3.5877	4.5693
C3	1.4288	2.6056		1.0956	1.3481	2.1350	2.1234
H4	2.1466	3.2296	1.0956		2.1306	3.1104	2.4681
C5	2.4424	3.5360	1.3481	2.1306		1.0926	1.0923
H6	2.7162	3.5877	2.1350	3.1104	1.0926		1.8703
H7	3.4315	4.5693	2.1234	2.4681	1.0923	1.8703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.860	C1	C3	C5	123.139
N2	C1	C3	178.782	C3	C5	H6	121.681
C3	C5	H7	120.577	H4	C3	C5	121.001
H6	C5	H7	117.742

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: PBEPBE/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	C	0.311
2	N	-0.456
3	C	-0.087
4	H	0.159
5	C	-0.216
6	H	0.148
7	H	0.142

	x	y	z	Total
	1.893	3.256	0.000	3.766
CHELPG
AIM
ESP

	x	y	z
x	6.456	2.138	0.000
y	2.138	6.635	0.000
z	0.000	0.000	2.233

<r²>	78.976
(<r²>)^1/2	8.887

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)