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	hartrees
Energy at 0K	-188.118430
Energy at 298.15K	-188.123251
HF Energy	-188.118430
Nuclear repulsion energy	103.709747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3403	4.94
2	A'	3077	2948	8.87
3	A'	2368	2269	4.64
4	A'	1673	1603	25.18
5	A'	1467	1405	7.76
6	A'	1366	1309	9.40
7	A'	1126	1078	14.31
8	A'	932	893	79.92
9	A'	836	801	96.38
10	A'	580	556	9.97
11	A'	219	210	12.35
12	A"	3633	3481	11.71
13	A"	3116	2985	1.51
14	A"	1389	1331	0.00
15	A"	1198	1148	0.04
16	A"	894	856	0.02
17	A"	394	377	5.79
18	A"	260	249	51.68

Atom	x (Å)	y (Å)	z (Å)
N1	-1.445	0.720	0.000
C2	0.000	0.819	0.000
C3	0.718	-0.463	0.000
N4	1.243	-1.485	0.000
H5	-1.773	0.221	0.814
H6	-1.773	0.221	-0.814
H7	0.324	1.387	0.873
H8	0.324	1.387	-0.873

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4479	2.4652	3.4768	1.0100	1.0100	2.0820	2.0820
C2	1.4479		1.4696	2.6182	2.0409	2.0409	1.0907	1.0907
C3	2.4652	1.4696		1.1490	2.7086	2.7086	2.0831	2.0831
N4	3.4768	2.6182	1.1490		3.5598	3.5598	3.1390	3.1390
H5	1.0100	2.0409	2.7086	3.5598		1.6278	2.4004	2.9334
H6	1.0100	2.0409	2.7086	3.5598	1.6278		2.9334	2.4004
H7	2.0820	1.0907	2.0831	3.1390	2.4004	2.9334		1.7466
H8	2.0820	1.0907	2.0831	3.1390	2.9334	2.4004	1.7466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.331	N1	C2	H7	109.388
N1	C2	H8	109.388	C2	N1	H5	111.008
C2	N1	H6	111.008	C2	C3	N4	177.966
C3	C2	H7	107.985	C3	C2	H8	107.985
H5	N1	H6	107.382	H7	C2	H8	106.386

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	-0.435
2	C	0.191
3	C	0.168
4	N	-0.521
5	H	0.077
6	H	0.077
7	H	0.221
8	H	0.221

	x	y	z	Total
	-1.669	2.206	0.000	2.766
CHELPG
AIM
ESP

	x	y	z
x	6.067	-1.122	0.000
y	-1.122	6.437	0.000
z	0.000	0.000	4.640

<r²>	82.434
(<r²>)^1/2	9.079

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)