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	hartrees
Energy at 0K	-170.827672
Energy at 298.15K	-170.830081
HF Energy	-170.827672
Nuclear repulsion energy	90.579899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3134	0.95
2	A'	3214	3074	0.82
3	A'	3182	3044	0.41
4	A'	2382	2278	11.43
5	A'	1710	1636	0.96
6	A'	1454	1391	9.01
7	A'	1328	1270	0.50
8	A'	1117	1068	2.79
9	A'	885	847	1.54
10	A'	588	562	0.10
11	A'	241	230	3.40
12	A"	1023	979	31.33
13	A"	1014	970	25.32
14	A"	715	684	13.15
15	A"	349	334	0.20

Atom	x (Å)	y (Å)
C1	-0.572	-0.538
N2	-1.064	-1.575
C3	0.000	0.775
H4	-0.707	1.593
C5	1.310	0.978
H6	2.014	0.157
H7	1.711	1.982

	C1	N2	C3	H4	C5	H6	H7
C1		1.1473	1.4325	2.1359	2.4168	2.6779	3.4004
N2	1.1473		2.5795	3.1882	3.4859	3.5316	4.5110
C3	1.4325	2.5795		1.0816	1.3257	2.1065	2.0938
H4	2.1359	3.1882	1.0816		2.1090	3.0768	2.4494
C5	2.4168	3.4859	1.3257	2.1090		1.0811	1.0809
H6	2.6779	3.5316	2.1065	3.0768	1.0811		1.8491
H7	3.4004	4.5110	2.0938	2.4494	1.0809	1.8491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.629	C1	C3	C5	122.339
N2	C1	C3	178.161	C3	C5	H6	121.820
C3	C5	H7	120.594	H4	C3	C5	122.032
H6	C5	H7	117.586

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: wB97X-D/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	0.477
2	N	-0.648
3	C	0.038
4	H	0.344
5	C	-0.852
6	H	0.246
7	H	0.395

	x	y	z	Total
	2.046	3.507	0.000	4.060
CHELPG
AIM
ESP

	x	y	z
x	7.288	1.898	0.000
y	1.898	7.200	0.000
z	0.000	0.000	4.274

<r²>	77.705
(<r²>)^1/2	8.815

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)