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	hartrees
Energy at 0K	-170.897432
Energy at 298.15K	-170.899831
Nuclear repulsion energy	90.413347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3138	1.43
2	A'	3171	3065	0.70
3	A'	3156	3050	0.56
4	A'	2337	2259	7.87
5	A'	1678	1622	1.03
6	A'	1452	1403	7.57
7	A'	1325	1281	0.32
8	A'	1114	1077	2.46
9	A'	883	853	1.48
10	A'	583	563	0.03
11	A'	238	231	2.94
12	A"	1012	979	8.60
13	A"	996	963	47.23
14	A"	716	692	11.15
15	A"	351	339	0.32

Atom	x (Å)	y (Å)
C1	-0.575	-0.537
N2	-1.065	-1.580
C3	0.000	0.768
H4	-0.705	1.591
C5	1.313	0.986
H6	2.024	0.172
H7	1.704	1.993

	C1	N2	C3	H4	C5	H6	H7
C1		1.1528	1.4260	2.1313	2.4252	2.6940	3.4047
N2	1.1528		2.5785	3.1912	3.4983	3.5515	4.5204
C3	1.4260	2.5785		1.0829	1.3309	2.1104	2.0984
H4	2.1313	3.1912	1.0829		2.1063	3.0756	2.4417
C5	2.4252	3.4983	1.3309	2.1063		1.0808	1.0805
H6	2.6940	3.5515	2.1104	3.0756	1.0808		1.8491
H7	3.4047	4.5204	2.0984	2.4417	1.0805	1.8491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.644	C1	C3	C5	123.176
N2	C1	C3	178.612	C3	C5	H6	121.750
C3	C5	H7	120.609	H4	C3	C5	121.179
H6	C5	H7	117.641

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	C	-0.051	0.416
2	N	-0.074	-0.457
3	C	-0.074	-0.203
4	H	0.151	0.174
5	C	-0.222	-0.280
6	H	0.137	0.181
7	H	0.133	0.170

	x	y	z	Total
	1.978	3.417	0.000	3.948
CHELPG
AIM
ESP	1.982	3.424	0.000	3.956

	x	y	z
x	6.932	1.994	0.000
y	1.994	6.852	0.000
z	0.000	0.000	3.300

<r²>	78.101
(<r²>)^1/2	8.838

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)