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	hartrees
Energy at 0K	-185.484240
Energy at 298.15K	-185.488879
HF Energy	-185.484240
Nuclear repulsion energy	100.887401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3569	3148	8.73
2	A'	3371	2974	0.76
3	A'	2424	2138	12.48
4	A'	1867	1647	8.26
5	A'	1617	1426	5.07
6	A'	1442	1272	6.23
7	A'	1240	1094	20.80
8	A'	995	878	69.00
9	A'	904	797	22.97
10	A'	573	506	10.58
11	A'	207	182	8.97
12	A"	3756	3313	3.00
13	A"	3474	3064	2.96
14	A"	1510	1332	1.34
15	A"	1286	1135	0.72
16	A"	939	828	0.06
17	A"	407	359	17.80
18	A"	278	245	52.33

Atom	x (Å)	y (Å)	z (Å)
N1	-1.499	0.730	0.000
C2	0.000	0.858	0.000
C3	0.744	-0.450	0.000
N4	1.267	-1.520	0.000
H5	-1.724	0.109	0.825
H6	-1.724	0.109	-0.825
H7	0.302	1.435	0.894
H8	0.302	1.435	-0.894

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.5041	2.5335	3.5656	1.0564	1.0564	2.1309	2.1309
C2	1.5041		1.5040	2.6945	2.0523	2.0523	1.1065	1.1065
C3	2.5335	1.5040		1.1918	2.6608	2.6608	2.1319	2.1319
N4	3.5656	2.6945	1.1918		3.5046	3.5046	3.2345	3.2345
H5	1.0564	2.0523	2.6608	3.5046		1.6494	2.4223	2.9695
H6	1.0564	2.0523	2.6608	3.5046	1.6494		2.9695	2.4223
H7	2.1309	1.1065	2.1319	3.2345	2.4223	2.9695		1.7886
H8	2.1309	1.1065	2.1319	3.2345	2.9695	2.4223	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.752	N1	C2	H7	108.464
N1	C2	H8	108.464	C2	N1	H5	105.203
C2	N1	H6	105.203	C2	C3	N4	176.452
C3	C2	H7	108.554	C3	C2	H8	108.554
H5	N1	H6	102.641	H7	C2	H8	107.851

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: PBE1PBE/STO-3G

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	-0.355
2	C	-0.084
3	C	0.042
4	N	-0.183
5	H	0.172
6	H	0.172
7	H	0.119
8	H	0.119

	x	y	z	Total
	-0.959	1.096	0.000	1.456
CHELPG
AIM
ESP

	x	y	z
x	2.729	-0.649	0.000
y	-0.649	2.961	0.000
z	0.000	0.000	1.959

<r²>	84.091
(<r²>)^1/2	9.170

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)