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	hartrees
Energy at 0K	-185.900170
Energy at 298.15K	-185.905248
HF Energy	-185.900170
Nuclear repulsion energy	103.581542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3692	3344	3.92
2	A'	3248	2942	9.84
3	A'	2579	2335	0.43
4	A'	1845	1671	26.46
5	A'	1642	1487	10.43
6	A'	1506	1364	0.97
7	A'	1145	1037	22.49
8	A'	939	850	76.71
9	A'	739	669	257.98
10	A'	659	596	39.83
11	A'	262	238	13.42
12	A"	3797	3438	10.84
13	A"	3289	2978	4.39
14	A"	1506	1364	0.05
15	A"	1332	1207	0.43
16	A"	973	881	0.19
17	A"	485	439	6.43
18	A"	317	287	68.70

Atom	x (Å)	y (Å)	z (Å)
N1	-1.456	0.684	0.000
C2	0.000	0.821	0.000
C3	0.731	-0.461	0.000
N4	1.266	-1.467	0.000
H5	-1.829	0.270	0.833
H6	-1.829	0.270	-0.833
H7	0.298	1.387	0.872
H8	0.298	1.387	-0.872

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4621	2.4688	3.4696	1.0028	1.0028	2.0805	2.0805
C2	1.4621		1.4762	2.6155	2.0845	2.0845	1.0812	1.0812
C3	2.4688	1.4762		1.1395	2.7903	2.7903	2.0891	2.0891
N4	3.4696	2.6155	1.1395		3.6462	3.6462	3.1378	3.1378
H5	1.0028	2.0845	2.7903	3.6462		1.6660	2.4031	2.9462
H6	1.0028	2.0845	2.7903	3.6462	1.6660		2.9462	2.4031
H7	2.0805	1.0812	2.0891	3.1378	2.4031	2.9462		1.7437
H8	2.0805	1.0812	2.0891	3.1378	2.9462	2.4031	1.7437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.324	N1	C2	H7	108.854
N1	C2	H8	108.854	C2	N1	H5	114.196
C2	N1	H6	114.196	C2	C3	N4	178.305
C3	C2	H7	108.559	C3	C2	H8	108.559
H5	N1	H6	112.344	H7	C2	H8	107.481

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: HF/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	-0.769
2	C	-0.229
3	C	0.308
4	N	-0.508
5	H	0.319
6	H	0.319
7	H	0.280
8	H	0.280

	x	y	z	Total
	-1.615	1.979	0.000	2.555
CHELPG
AIM
ESP

	x	y	z
x	3.878	-0.749	0.000
y	-0.749	4.094	0.000
z	0.000	0.000	3.062

<r²>	82.877
(<r²>)^1/2	9.104

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)