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	hartrees
Energy at 0K	-186.936315
Energy at 298.15K	-186.941145
HF Energy	-186.936315
Nuclear repulsion energy	102.040115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3329	3329	0.81
2	A'	3020	3020	12.46
3	A'	2238	2238	1.20
4	A'	1700	1700	18.38
5	A'	1490	1490	12.14
6	A'	1355	1355	0.13
7	A'	1060	1060	24.44
8	A'	852	852	17.43
9	A'	697	697	193.77
10	A'	588	588	23.87
11	A'	226	226	8.12
12	A"	3435	3435	0.13
13	A"	3062	3062	5.30
14	A"	1384	1384	0.43
15	A"	1225	1225	0.03
16	A"	887	887	0.00
17	A"	445	445	17.90
18	A"	299	299	60.23

Atom	x (Å)	y (Å)	z (Å)
N1	-1.479	0.684	0.000
C2	0.000	0.843	0.000
C3	0.750	-0.434	0.000
N4	1.265	-1.491	0.000
H5	-1.788	0.172	0.838
H6	-1.788	0.172	-0.838
H7	0.289	1.426	0.887
H8	0.289	1.426	-0.887

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4875	2.4931	3.5009	1.0296	1.0296	2.1124	2.1124
C2	1.4875		1.4810	2.6547	2.0858	2.0858	1.0997	1.0997
C3	2.4931	1.4810		1.1757	2.7405	2.7405	2.1116	2.1116
N4	3.5009	2.6547	1.1757		3.5760	3.5760	3.2012	3.2012
H5	1.0296	2.0858	2.7405	3.5760		1.6765	2.4267	2.9769
H6	1.0296	2.0858	2.7405	3.5760	1.6765		2.9769	2.4267
H7	2.1124	1.0997	2.1116	3.2012	2.4267	2.9769		1.7735
H8	2.1124	1.0997	2.1116	3.2012	2.9769	2.4267	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.249	N1	C2	H7	108.539
N1	C2	H8	108.539	C2	N1	H5	110.605
C2	N1	H6	110.605	C2	C3	N4	175.577
C3	C2	H7	108.915	C3	C2	H8	108.915
H5	N1	H6	109.009	H7	C2	H8	107.474

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B97D3/3-21G*

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	-0.623
2	C	-0.329
3	C	0.335
4	N	-0.490
5	H	0.286
6	H	0.286
7	H	0.267
8	H	0.267

	x	y	z	Total
	-1.528	1.633	0.000	2.236
CHELPG
AIM
ESP

	x	y	z
x	4.595	-0.997	0.000
y	-0.997	4.677	0.000
z	0.000	0.000	3.266

<r²>	83.662
(<r²>)^1/2	9.147

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B97D3/3-21G*

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)