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	hartrees
Energy at 0K	-170.840284
Energy at 298.15K	-170.842603
Nuclear repulsion energy	89.759874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3160	2.84
2	A'	3086	3077	1.34
3	A'	3081	3072	0.86
4	A'	2232	2226	4.31
5	A'	1614	1610	1.64
6	A'	1416	1412	5.62
7	A'	1291	1287	0.13
8	A'	1086	1083	2.02
9	A'	860	858	1.30
10	A'	565	563	0.02
11	A'	230	230	2.52
12	A"	977	974	16.94
13	A"	951	948	35.35
14	A"	691	689	9.36
15	A"	336	335	0.25

Atom	x (Å)	y (Å)
C1	-0.576	-0.540
N2	-1.075	-1.593
C3	0.000	0.768
H4	-0.711	1.594
C5	1.322	0.998
H6	2.045	0.186
H7	1.707	2.014

	C1	N2	C3	H4	C5	H6	H7
C1		1.1653	1.4289	2.1383	2.4430	2.7198	3.4255
N2	1.1653		2.5939	3.2079	3.5297	3.5917	4.5552
C3	1.4289	2.5939		1.0899	1.3423	2.1264	2.1135
H4	2.1383	3.2079	1.0899		2.1187	3.0948	2.4537
C5	2.4430	3.5297	1.3423	2.1187		1.0869	1.0866
H6	2.7198	3.5917	2.1264	3.0948	1.0869		1.8592
H7	3.4255	4.5552	2.1135	2.4537	1.0866	1.8592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.539	C1	C3	C5	123.633
N2	C1	C3	178.416	C3	C5	H6	121.818
C3	C5	H7	120.586	H4	C3	C5	120.828
H6	C5	H7	117.597

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: BLYP/cc-pVTZ

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	-0.064
2	N	-0.060
3	C	-0.054
4	H	0.133
5	C	-0.199
6	H	0.124
7	H	0.120

	x	y	z	Total
	1.907	3.329	0.000	3.837
CHELPG
AIM
ESP

<r²>	79.143
(<r²>)^1/2	8.896

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)