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	hartrees
Energy at 0K	-187.906881
Energy at 298.15K	-187.911648
HF Energy	-187.906881
Nuclear repulsion energy	102.729265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3409	3374	0.08
2	A'	2990	2959	13.60
3	A'	2255	2232	3.45
4	A'	1677	1660	30.75
5	A'	1427	1412	10.35
6	A'	1325	1311	6.18
7	A'	1094	1082	18.42
8	A'	912	903	123.90
9	A'	839	830	77.48
10	A'	558	552	10.77
11	A'	208	206	9.73
12	A"	3489	3452	0.53
13	A"	3026	2994	5.52
14	A"	1365	1351	0.13
15	A"	1176	1164	0.13
16	A"	872	863	0.00
17	A"	398	394	19.56
18	A"	268	265	49.04

Atom	x (Å)	y (Å)	z (Å)
N1	-1.461	0.716	0.000
C2	0.000	0.831	0.000
C3	0.733	-0.451	0.000
N4	1.247	-1.498	0.000
H5	-1.765	0.183	0.819
H6	-1.765	0.183	-0.819
H7	0.313	1.415	0.880
H8	0.313	1.415	-0.880

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4651	2.4846	3.4974	1.0232	1.0232	2.1001	2.1001
C2	1.4651		1.4760	2.6414	2.0503	2.0503	1.1021	1.1021
C3	2.4846	1.4760		1.1667	2.7038	2.7038	2.1051	2.1051
N4	3.4974	2.6414	1.1667		3.5447	3.5447	3.1833	3.1833
H5	1.0232	2.0503	2.7038	3.5447		1.6375	2.4166	2.9534
H6	1.0232	2.0503	2.7038	3.5447	1.6375		2.9534	2.4166
H7	2.1001	1.1021	2.1051	3.1833	2.4166	2.9534		1.7603
H8	2.1001	1.1021	2.1051	3.1833	2.9534	2.4166	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.298	N1	C2	H7	108.960
N1	C2	H8	108.960	C2	N1	H5	109.693
C2	N1	H6	109.693	C2	C3	N4	176.334
C3	C2	H7	108.613	C3	C2	H8	108.613
H5	N1	H6	106.291	H7	C2	H8	105.996

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: PBEPBE/6-311G*

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	-0.685
2	C	-0.366
3	C	0.100
4	N	-0.237
5	H	0.327
6	H	0.327
7	H	0.267
8	H	0.267

	x	y	z	Total
	-1.588	1.887	0.000	2.466
CHELPG
AIM
ESP

	x	y	z
x	5.240	-1.105	0.000
y	-1.105	5.638	0.000
z	0.000	0.000	3.843

<r²>	83.259
(<r²>)^1/2	9.125

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)