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	hartrees
Energy at 0K	-188.040820
Energy at 298.15K	-188.045570
HF Energy	-188.040820
Nuclear repulsion energy	102.330498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3359	0.33
2	A'	2973	2957	13.00
3	A'	2246	2233	2.37
4	A'	1630	1621	16.79
5	A'	1425	1417	4.99
6	A'	1321	1314	9.39
7	A'	1075	1069	22.49
8	A'	895	890	96.50
9	A'	824	820	56.33
10	A'	553	550	6.93
11	A'	213	212	9.88
12	A"	3451	3432	1.11
13	A"	3007	2991	5.05
14	A"	1351	1344	0.02
15	A"	1162	1156	0.05
16	A"	873	868	0.00
17	A"	395	393	8.27
18	A"	262	260	45.90

Atom	x (Å)	y (Å)	z (Å)
N1	-1.473	0.716	0.000
C2	0.000	0.835	0.000
C3	0.736	-0.452	0.000
N4	1.259	-1.497	0.000
H5	-1.766	0.169	0.816
H6	-1.766	0.169	-0.816
H7	0.309	1.417	0.883
H8	0.309	1.417	-0.883

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4781	2.4990	3.5162	1.0251	1.0251	2.1094	2.1094
C2	1.4781		1.4822	2.6501	2.0561	2.0561	1.1024	1.1024
C3	2.4990	1.4822		1.1689	2.7037	2.7037	2.1109	2.1109
N4	3.5162	2.6501	1.1689		3.5483	3.5483	3.1901	3.1901
H5	1.0251	2.0561	2.7037	3.5483		1.6320	2.4226	2.9584
H6	1.0251	2.0561	2.7037	3.5483	1.6320		2.9584	2.4226
H7	2.1094	1.1024	2.1109	3.1901	2.4226	2.9584		1.7666
H8	2.1094	1.1024	2.1109	3.1901	2.9584	2.4226	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.166	N1	C2	H7	108.787
N1	C2	H8	108.787	C2	N1	H5	109.101
C2	N1	H6	109.101	C2	C3	N4	176.800
C3	C2	H7	108.628	C3	C2	H8	108.628
H5	N1	H6	105.498	H7	C2	H8	106.503

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.431
2	C	-0.261
3	C	0.265
4	N	-0.320
5	H	0.228
6	H	0.228
7	H	0.145
8	H	0.145

	x	y	z	Total
	-1.606	1.984	0.000	2.552
CHELPG
AIM
ESP

	x	y	z
x	5.270	-1.037	0.000
y	-1.037	5.557	0.000
z	0.000	0.000	3.929

<r²>	83.543
(<r²>)^1/2	9.140

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)