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	hartrees
Energy at 0K	-170.794568
Energy at 298.15K	-170.796855
Nuclear repulsion energy	89.076229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3177	2.13
2	A'	3096	3090	1.09
3	A'	3085	3079	0.85
4	A'	2216	2212	5.29
5	A'	1608	1605	2.22
6	A'	1398	1395	5.24
7	A'	1276	1273	0.16
8	A'	1074	1072	2.08
9	A'	858	857	1.51
10	A'	554	553	0.06
11	A'	227	227	2.65
12	A"	961	959	11.02
13	A"	953	951	42.68
14	A"	685	683	8.93
15	A"	326	326	0.18

Atom	x (Å)	y (Å)
C1	-0.578	-0.542
N2	-1.085	-1.604
C3	0.000	0.773
H4	-0.717	1.606
C5	1.333	1.004
H6	2.061	0.185
H7	1.719	2.029

	C1	N2	C3	H4	C5	H6	H7
C1		1.1766	1.4369	2.1529	2.4580	2.7378	3.4481
N2	1.1766		2.6131	3.2313	3.5561	3.6192	4.5894
C3	1.4369	2.6131		1.0990	1.3527	2.1438	2.1290
H4	2.1529	3.2313	1.0990		2.1365	3.1208	2.4724
C5	2.4580	3.5561	1.3527	2.1365		1.0961	1.0959
H6	2.7378	3.6192	2.1438	3.1208	1.0961		1.8761
H7	3.4481	4.5894	2.1290	2.4724	1.0959	1.8761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.560	C1	C3	C5	123.533
N2	C1	C3	178.218	C3	C5	H6	121.846
C3	C5	H7	120.438	H4	C3	C5	120.906
H6	C5	H7	117.716

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: BLYP/aug-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	-0.313
2	N	-0.118
3	C	1.397
4	H	-0.703
5	C	0.872
6	H	-0.595
7	H	-0.539

	x	y	z	Total
	1.977	3.417	0.000	3.948
CHELPG
AIM
ESP

	x	y	z
x	7.787	2.250	0.000
y	2.250	7.937	0.000
z	0.000	0.000	4.405

<r²>	80.323
(<r²>)^1/2	8.962

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)