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	hartrees
Energy at 0K	-169.809052
Energy at 298.15K	-169.811646
Nuclear repulsion energy	91.013560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3087	3.34
2	A'	3349	3043	1.34
3	A'	3304	3002	1.71
4	A'	2590	2353	24.52
5	A'	1826	1659	0.03
6	A'	1555	1413	10.71
7	A'	1421	1291	1.49
8	A'	1192	1083	4.19
9	A'	925	840	3.41
10	A'	634	576	0.14
11	A'	266	241	3.75
12	A"	1125	1022	20.58
13	A"	1099	998	47.24
14	A"	782	711	16.54
15	A"	396	360	0.35

Atom	x (Å)	y (Å)
C1	-0.580	-0.541
N2	-1.051	-1.569
C3	0.000	0.778
H4	-0.699	1.593
C5	1.304	0.974
H6	2.001	0.156
H7	1.706	1.971

	C1	N2	C3	H4	C5	H6	H7
C1		1.1304	1.4410	2.1382	2.4178	2.6736	3.3966
N2	1.1304		2.5713	3.1820	3.4660	3.5058	4.4868
C3	1.4410	2.5713		1.0742	1.3187	2.0955	2.0819
H4	2.1382	3.1820	1.0742		2.0965	3.0589	2.4346
C5	2.4178	3.4660	1.3187	2.0965		1.0749	1.0746
H6	2.6736	3.5058	2.0955	3.0589	1.0749		1.8385
H7	3.3966	4.4868	2.0819	2.4346	1.0746	1.8385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.682	C1	C3	C5	122.294
N2	C1	C3	179.105	C3	C5	H6	121.869
C3	C5	H7	120.544	H4	C3	C5	122.024
H6	C5	H7	117.587

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: HF/6-311G**

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	0.146
2	N	-0.332
3	C	-0.123
4	H	0.151
5	C	-0.116
6	H	0.140
7	H	0.135

	x	y	z	Total
	2.192	3.644	0.000	4.252
CHELPG
AIM
ESP

	x	y	z
x	6.519	1.834	0.000
y	1.834	5.961	0.000
z	0.000	0.000	2.660

<r²>	77.393
(<r²>)^1/2	8.797

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)