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	hartrees
Energy at 0K	-170.624459
Energy at 298.15K	-170.626751
Nuclear repulsion energy	89.215384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3181	1.01
2	A'	3107	3089	0.66
3	A'	3093	3075	0.19
4	A'	2252	2239	3.37
5	A'	1632	1622	1.03
6	A'	1375	1367	5.83
7	A'	1259	1251	0.05
8	A'	1066	1060	3.54
9	A'	872	867	0.87
10	A'	557	554	0.05
11	A'	226	225	1.73
12	A"	963	958	20.33
13	A"	927	922	24.62
14	A"	686	682	8.42
15	A"	339	337	0.09

Atom	x (Å)	y (Å)
C1	-0.582	-0.532
N2	-1.081	-1.599
C3	0.000	0.775
H4	-0.712	1.616
C5	1.332	0.991
H6	2.050	0.158
H7	1.730	2.016

	C1	N2	C3	H4	C5	H6	H7
C1		1.1776	1.4309	2.1521	2.4465	2.7210	3.4409
N2	1.1776		2.6084	3.2357	3.5404	3.5906	4.5795
C3	1.4309	2.6084		1.1022	1.3498	2.1408	2.1293
H4	2.1521	3.2357	1.1022		2.1381	3.1234	2.4754
C5	2.4465	3.5404	1.3498	2.1381		1.0995	1.0992
H6	2.7210	3.5906	2.1408	3.1234	1.0995		1.8849
H7	3.4409	4.5795	2.1293	2.4754	1.0992	1.8849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.731	C1	C3	C5	123.216
N2	C1	C3	178.901	C3	C5	H6	121.527
C3	C5	H7	120.450	H4	C3	C5	121.053
H6	C5	H7	118.023

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.036
2	N	-0.110
3	C	-0.057
4	H	0.051
5	C	0.046
6	H	0.052
7	H	0.054

	x	y	z	Total
	1.807	3.128	0.000	3.613
CHELPG
AIM
ESP

	x	y	z
x	6.673	2.067	0.000
y	2.067	6.731	0.000
z	0.000	0.000	2.500

<r²>	79.278
(<r²>)^1/2	8.904

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)