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	hartrees
Energy at 0K	-170.821870
Energy at 298.15K	-170.824259
HF Energy	-170.821870
Nuclear repulsion energy	90.580723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3110	0.25
2	A'	3191	3049	1.61
3	A'	3160	3020	0.18
4	A'	2393	2287	10.89
5	A'	1706	1630	0.62
6	A'	1448	1384	8.75
7	A'	1318	1259	0.64
8	A'	1110	1060	3.09
9	A'	884	845	1.45
10	A'	586	560	0.09
11	A'	235	225	3.57
12	A"	1015	970	5.31
13	A"	1005	961	50.19
14	A"	713	682	12.73
15	A"	344	328	0.22

Atom	x (Å)	y (Å)
C1	-0.578	-0.534
N2	-1.061	-1.574
C3	0.000	0.779
H4	-0.702	1.602
C5	1.311	0.972
H6	2.006	0.144
H7	1.720	1.972

	C1	N2	C3	H4	C5	H6	H7
C1		1.1465	1.4352	2.1401	2.4163	2.6718	3.4007
N2	1.1465		2.5816	3.1966	3.4799	3.5155	4.5068
C3	1.4352	2.5816		1.0814	1.3255	2.1046	2.0933
H4	2.1401	3.1966	1.0814		2.1094	3.0758	2.4499
C5	2.4163	3.4799	1.3255	2.1094		1.0811	1.0807
H6	2.6718	3.5155	2.1046	3.0758	1.0811		1.8509
H7	3.4007	4.5068	2.0933	2.4499	1.0807	1.8509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.794	C1	C3	C5	122.100
N2	C1	C3	178.841	C3	C5	H6	121.652
C3	C5	H7	120.569	H4	C3	C5	122.106
H6	C5	H7	117.779

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: M06-2X/aug-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
1	C	0.579
2	N	-0.683
3	C	0.171
4	H	0.195
5	C	-0.812
6	H	0.216
7	H	0.335

	x	y	z	Total
	2.048	3.505	0.000	4.059
CHELPG
AIM
ESP

	x	y	z
x	7.200	1.816	0.000
y	1.816	7.093	0.000
z	0.000	0.000	4.216

<r²>	77.737
(<r²>)^1/2	8.817

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)