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	hartrees
Energy at 0K	-188.144713
Energy at 298.15K	-188.149534
HF Energy	-188.144713
Nuclear repulsion energy	103.071161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3351	0.01
2	A'	3067	2955	15.04
3	A'	2316	2231	2.83
4	A'	1728	1665	29.37
5	A'	1490	1435	7.67
6	A'	1371	1320	10.09
7	A'	1111	1070	21.13
8	A'	934	900	155.16
9	A'	854	822	48.80
10	A'	568	547	10.83
11	A'	212	205	11.18
12	A"	3556	3425	0.32
13	A"	3106	2992	7.62
14	A"	1408	1356	0.12
15	A"	1209	1165	0.05
16	A"	896	863	0.08
17	A"	402	387	17.26
18	A"	273	263	51.91

Atom	x (Å)	y (Å)	z (Å)
N1	-1.459	0.712	0.000
C2	0.000	0.831	0.000
C3	0.731	-0.454	0.000
N4	1.247	-1.491	0.000
H5	-1.762	0.186	0.815
H6	-1.762	0.186	-0.815
H7	0.308	1.405	0.877
H8	0.308	1.405	-0.877

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4633	2.4809	3.4892	1.0165	1.0165	2.0903	2.0903
C2	1.4633		1.4780	2.6353	2.0459	2.0459	1.0928	1.0928
C3	2.4809	1.4780		1.1583	2.7002	2.7002	2.0987	2.0987
N4	3.4892	2.6353	1.1583		3.5401	3.5401	3.1685	3.1685
H5	1.0165	2.0459	2.7002	3.5401		1.6293	2.4035	2.9385
H6	1.0165	2.0459	2.7002	3.5401	1.6293		2.9385	2.4035
H7	2.0903	1.0928	2.0987	3.1685	2.4035	2.9385		1.7543
H8	2.0903	1.0928	2.0987	3.1685	2.9385	2.4035	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.016	N1	C2	H7	108.857
N1	C2	H8	108.857	C2	N1	H5	109.869
C2	N1	H6	109.869	C2	C3	N4	176.795
C3	C2	H7	108.518	C3	C2	H8	108.518
H5	N1	H6	106.532	H7	C2	H8	106.767

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: TPSSh/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	-0.708
2	C	-0.297
3	C	0.137
4	N	-0.299
5	H	0.326
6	H	0.326
7	H	0.258
8	H	0.258

	x	y	z	Total
	-1.573	1.927	0.000	2.487
CHELPG
AIM
ESP

	x	y	z
x	5.054	-1.050	0.000
y	-1.050	5.459	0.000
z	0.000	0.000	3.762

<r²>	82.898
(<r²>)^1/2	9.105

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)