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	hartrees
Energy at 0K	-187.980810
Energy at 298.15K	-187.985564
HF Energy	-187.980810
Nuclear repulsion energy	102.617074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3434	3434	0.16
2	A'	3010	3010	15.83
3	A'	2272	2272	3.03
4	A'	1655	1655	20.72
5	A'	1445	1445	5.87
6	A'	1335	1335	9.26
7	A'	1091	1091	20.29
8	A'	905	905	125.13
9	A'	836	836	64.45
10	A'	557	557	9.79
11	A'	205	205	9.96
12	A"	3524	3524	1.09
13	A"	3053	3053	7.09
14	A"	1368	1368	0.07
15	A"	1175	1175	0.05
16	A"	881	881	0.00
17	A"	395	395	19.13
18	A"	267	267	47.34

Atom	x (Å)	y (Å)	z (Å)
N1	-1.461	0.712	0.000
C2	0.000	0.840	0.000
C3	0.737	-0.446	0.000
N4	1.241	-1.504	0.000
H5	-1.750	0.169	0.814
H6	-1.750	0.169	-0.814
H7	0.310	1.419	0.881
H8	0.310	1.419	-0.881

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4670	2.4853	3.4948	1.0206	1.0206	2.1008	2.1008
C2	1.4670		1.4823	2.6516	2.0436	2.0436	1.0992	1.0992
C3	2.4853	1.4823		1.1712	2.6889	2.6889	2.1066	2.1066
N4	3.4948	2.6516	1.1712		3.5228	3.5228	3.1912	3.1912
H5	1.0206	2.0436	2.6889	3.5228		1.6288	2.4104	2.9464
H6	1.0206	2.0436	2.6889	3.5228	1.6288		2.9464	2.4104
H7	2.1008	1.0992	2.1066	3.1912	2.4104	2.9464		1.7628
H8	2.1008	1.0992	2.1066	3.1912	2.9464	2.4104	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.852	N1	C2	H7	109.062
N1	C2	H8	109.062	C2	N1	H5	109.156
C2	N1	H6	109.156	C2	C3	N4	175.646
C3	C2	H7	108.468	C3	C2	H8	108.468
H5	N1	H6	105.870	H7	C2	H8	106.614

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B97D3/6-31G**

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	-0.568
2	C	-0.145
3	C	0.314
4	N	-0.459
5	H	0.260
6	H	0.260
7	H	0.169
8	H	0.169

	x	y	z	Total
	-1.541	1.902	0.000	2.448
CHELPG
AIM
ESP

	x	y	z
x	4.953	-1.073	0.000
y	-1.073	5.383	0.000
z	0.000	0.000	3.644

<r²>	82.967
(<r²>)^1/2	9.109

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B97D3/6-31G**

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)