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	hartrees
Energy at 0K	-169.708354
Energy at 298.15K	-169.710967
Nuclear repulsion energy	90.139666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3124	11.25
2	A'	3413	3071	3.56
3	A'	3361	3025	3.89
4	A'	2517	2265	33.73
5	A'	1818	1636	1.01
6	A'	1585	1426	11.42
7	A'	1444	1299	0.57
8	A'	1219	1097	10.36
9	A'	935	842	4.44
10	A'	643	579	0.22
11	A'	272	245	2.33
12	A"	1169	1052	39.12
13	A"	1113	1001	55.13
14	A"	802	721	14.89
15	A"	402	362	0.05

Atom	x (Å)	y (Å)
C1	-0.581	-0.542
N2	-1.065	-1.590
C3	0.000	0.777
H4	-0.699	1.590
C5	1.317	0.992
H6	2.027	0.188
H7	1.707	1.991

	C1	N2	C3	H4	C5	H6	H7
C1		1.1538	1.4417	2.1359	2.4406	2.7085	3.4136
N2	1.1538		2.5954	3.2010	3.5128	3.5669	4.5283
C3	1.4417	2.5954		1.0720	1.3346	2.1112	2.0946
H4	2.1359	3.2010	1.0720		2.1028	3.0655	2.4388
C5	2.4406	3.5128	1.3346	2.1028		1.0726	1.0725
H6	2.7085	3.5669	2.1112	3.0655	1.0726		1.8313
H7	3.4136	4.5283	2.0946	2.4388	1.0725	1.8313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.572	C1	C3	C5	123.016
N2	C1	C3	178.949	C3	C5	H6	122.196
C3	C5	H7	120.570	H4	C3	C5	121.411
H6	C5	H7	117.235

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: HF/LANL2DZ

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	-0.101
2	N	-0.073
3	C	-0.104
4	H	0.229
5	C	-0.372
6	H	0.210
7	H	0.212

	x	y	z	Total
	2.243	3.713	0.000	4.338
CHELPG
AIM
ESP

	x	y	z
x	6.581	2.059	0.000
y	2.059	5.903	0.000
z	0.000	0.000	2.166

<r²>	79.060
(<r²>)^1/2	8.892

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)