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	hartrees
Energy at 0K	-186.987514
Energy at 298.15K	-186.992330
HF Energy	-186.987514
Nuclear repulsion energy	101.574348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3247	1.26
2	A'	2992	2976	11.59
3	A'	2221	2209	0.75
4	A'	1683	1674	15.11
5	A'	1483	1475	10.53
6	A'	1346	1339	0.21
7	A'	1047	1042	23.66
8	A'	839	834	15.23
9	A'	694	690	181.00
10	A'	580	577	21.31
11	A'	224	223	7.83
12	A"	3361	3343	0.26
13	A"	3027	3011	5.19
14	A"	1373	1365	0.55
15	A"	1215	1208	0.07
16	A"	879	874	0.02
17	A"	443	440	16.40
18	A"	297	295	57.78

Atom	x (Å)	y (Å)	z (Å)
N1	-1.489	0.693	0.000
C2	0.000	0.842	0.000
C3	0.754	-0.440	0.000
N4	1.275	-1.496	0.000
H5	-1.801	0.175	0.841
H6	-1.801	0.175	-0.841
H7	0.291	1.427	0.888
H8	0.291	1.427	-0.888

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4967	2.5130	3.5259	1.0359	1.0359	2.1203	2.1203
C2	1.4967		1.4872	2.6632	2.0965	2.0965	1.1025	1.1025
C3	2.5130	1.4872		1.1778	2.7586	2.7586	2.1185	2.1185
N4	3.5259	2.6632	1.1778		3.5993	3.5993	3.2096	3.2096
H5	1.0359	2.0965	2.7586	3.5993		1.6819	2.4380	2.9887
H6	1.0359	2.0965	2.7586	3.5993	1.6819		2.9887	2.4380
H7	2.1203	1.1025	2.1185	3.2096	2.4380	2.9887		1.7769
H8	2.1203	1.1025	2.1185	3.2096	2.9887	2.4380	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.742	N1	C2	H7	108.363
N1	C2	H8	108.363	C2	N1	H5	110.419
C2	N1	H6	110.419	C2	C3	N4	175.786
C3	C2	H7	108.876	C3	C2	H8	108.876
H5	N1	H6	108.543	H7	C2	H8	107.379

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: BLYP/3-21G

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	N	-0.575
2	C	-0.295
3	C	0.312
4	N	-0.462
5	H	0.266
6	H	0.266
7	H	0.244
8	H	0.244

	x	y	z	Total
	-1.505	1.562	0.000	2.169
CHELPG
AIM
ESP

	x	y	z
x	4.651	-0.991	0.000
y	-0.991	4.678	0.000
z	0.000	0.000	3.313

<r²>	84.460
(<r²>)^1/2	9.190

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)