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	hartrees
Energy at 0K	-169.773392
Energy at 298.15K	-169.775966
Nuclear repulsion energy	90.831988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3427	3093	3.79
2	A'	3375	3046	1.51
3	A'	3332	3008	1.98
4	A'	2609	2355	25.84
5	A'	1849	1668	0.13
6	A'	1567	1414	8.58
7	A'	1430	1291	1.62
8	A'	1198	1082	4.26
9	A'	933	842	3.32
10	A'	631	569	0.22
11	A'	262	236	4.08
12	A"	1131	1021	25.00
13	A"	1106	998	38.72
14	A"	782	706	15.53
15	A"	392	354	1.06

Atom	x (Å)	y (Å)
C1	-0.580	-0.541
N2	-1.052	-1.574
C3	0.000	0.780
H4	-0.698	1.597
C5	1.305	0.976
H6	2.002	0.158
H7	1.709	1.972

	C1	N2	C3	H4	C5	H6	H7
C1		1.1362	1.4428	2.1407	2.4196	2.6749	3.3987
N2	1.1362		2.5790	3.1908	3.4726	3.5108	4.4939
C3	1.4428	2.5790		1.0744	1.3197	2.0965	2.0831
H4	2.1407	3.1908	1.0744		2.0975	3.0598	2.4365
C5	2.4196	3.4726	1.3197	2.0975		1.0746	1.0744
H6	2.6749	3.5108	2.0965	3.0598	1.0746		1.8372
H7	3.3987	4.4939	2.0831	2.4365	1.0744	1.8372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.743	C1	C3	C5	122.231
N2	C1	C3	179.186	C3	C5	H6	121.901
C3	C5	H7	120.604	H4	C3	C5	122.026
H6	C5	H7	117.495

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: HF/6-31G**

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	CHELPG
1	C	0.272	0.471
2	N	-0.449	-0.516
3	C	-0.122	-0.208
4	H	0.193	0.161
5	C	-0.226	-0.237
6	H	0.171	0.169
7	H	0.161	0.160

	x	y	z	Total
	2.190	3.658	0.000	4.263
CHELPG
AIM
ESP

	x	y	z
x	6.291	1.836	0.000
y	1.836	5.853	0.000
z	0.000	0.000	2.156

<r²>	77.465
(<r²>)^1/2	8.801

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)