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	hartrees
Energy at 0K	-187.061922
Energy at 298.15K	-187.066799
HF Energy	-187.061922
Nuclear repulsion energy	102.220854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3394	3278	0.23
2	A'	3073	2968	9.79
3	A'	2288	2210	0.66
4	A'	1724	1665	18.87
5	A'	1521	1469	11.89
6	A'	1377	1330	0.22
7	A'	1079	1042	23.35
8	A'	868	838	26.14
9	A'	717	693	199.65
10	A'	598	577	23.93
11	A'	228	220	9.10
12	A"	3495	3375	0.59
13	A"	3115	3008	4.07
14	A"	1404	1356	0.44
15	A"	1239	1196	0.00
16	A"	896	865	0.00
17	A"	454	439	16.58
18	A"	304	294	61.71

Atom	x (Å)	y (Å)	z (Å)
N1	-1.477	0.688	0.000
C2	0.000	0.838	0.000
C3	0.745	-0.440	0.000
N4	1.269	-1.488	0.000
H5	-1.797	0.189	0.839
H6	-1.797	0.189	-0.839
H7	0.289	1.417	0.884
H8	0.289	1.417	-0.884

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4842	2.4915	3.5028	1.0271	1.0271	2.1054	2.1054
C2	1.4842		1.4799	2.6497	2.0870	2.0870	1.0958	1.0958
C3	2.4915	1.4799		1.1711	2.7500	2.7500	2.1072	2.1072
N4	3.5028	2.6497	1.1711		3.5939	3.5939	3.1906	3.1906
H5	1.0271	2.0870	2.7500	3.5939		1.6774	2.4217	2.9717
H6	1.0271	2.0870	2.7500	3.5939	1.6774		2.9717	2.4217
H7	2.1054	1.0958	2.1072	3.1906	2.4217	2.9717		1.7685
H8	2.1054	1.0958	2.1072	3.1906	2.9717	2.4217	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.396	N1	C2	H7	108.442
N1	C2	H8	108.442	C2	N1	H5	111.099
C2	N1	H6	111.099	C2	C3	N4	176.349
C3	C2	H7	108.876	C3	C2	H8	108.876
H5	N1	H6	109.486	H7	C2	H8	107.603

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: TPSSh/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	-0.643
2	C	-0.328
3	C	0.328
4	N	-0.492
5	H	0.291
6	H	0.291
7	H	0.276
8	H	0.276

	x	y	z	Total
	-1.529	1.663	0.000	2.259
CHELPG
AIM
ESP

	x	y	z
x	4.465	-0.937	0.000
y	-0.937	4.565	0.000
z	0.000	0.000	3.254

<r²>	83.677
(<r²>)^1/2	9.148

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)