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	hartrees
Energy at 0K	-170.758646
Energy at 298.15K	-170.761018
Nuclear repulsion energy	90.142192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3145	1.80
2	A'	3213	3068	0.96
3	A'	3194	3049	0.34
4	A'	2374	2267	7.69
5	A'	1710	1633	0.42
6	A'	1447	1382	6.26
7	A'	1317	1258	0.31
8	A'	1109	1059	3.83
9	A'	894	854	0.98
10	A'	576	550	0.03
11	A'	235	224	2.67
12	A"	1009	963	19.65
13	A"	985	940	34.91
14	A"	715	682	11.80
15	A"	355	339	0.57

Atom	x (Å)	y (Å)
C1	-0.578	-0.531
N2	-1.069	-1.583
C3	0.000	0.774
H4	-0.701	1.602
C5	1.318	0.980
H6	2.024	0.158
H7	1.718	1.987

	C1	N2	C3	H4	C5	H6	H7
C1		1.1614	1.4270	2.1367	2.4245	2.6912	3.4075
N2	1.1614		2.5882	3.2065	3.5030	3.5495	4.5294
C3	1.4270	2.5882		1.0854	1.3342	2.1153	2.1033
H4	2.1367	3.2065	1.0854		2.1131	3.0840	2.4500
C5	2.4245	3.5030	1.3342	2.1131		1.0834	1.0832
H6	2.6912	3.5495	2.1153	3.0840	1.0834		1.8540
H7	3.4075	4.5294	2.1033	2.4500	1.0832	1.8540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.863	C1	C3	C5	122.784
N2	C1	C3	178.844	C3	C5	H6	121.734
C3	C5	H7	120.581	H4	C3	C5	121.353
H6	C5	H7	117.685

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: B1B95/6-31G**

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
1	C	0.293
2	N	-0.450
3	C	-0.094
4	H	0.169
5	C	-0.220
6	H	0.155
7	H	0.147

	x	y	z	Total
	1.955	3.342	0.000	3.872
CHELPG
AIM
ESP

	x	y	z
x	6.283	1.991	0.000
y	1.991	6.320	0.000
z	0.000	0.000	2.200

<r²>	77.893
(<r²>)^1/2	8.826

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)