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	hartrees
Energy at 0K	-188.040347
Energy at 298.15K	-188.045037
HF Energy	-188.040347
Nuclear repulsion energy	102.283445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3401	2.06
2	A'	3075	2958	15.50
3	A'	2267	2182	1.55
4	A'	1720	1654	27.53
5	A'	1516	1458	11.06
6	A'	1392	1340	2.71
7	A'	1102	1061	24.47
8	A'	878	845	40.01
9	A'	641	617	246.18
10	A'	559	538	77.45
11	A'	207	199	8.58
12	A"	3657	3518	4.65
13	A"	3122	3004	6.94
14	A"	1390	1338	0.03
15	A"	1210	1164	0.51
16	A"	900	866	0.26
17	A"	395	380	25.54
18	A"	267	257	45.08

Atom	x (Å)	y (Å)	z (Å)
N1	-1.455	0.703	0.000
C2	0.000	0.832	0.000
C3	0.743	-0.455	0.000
N4	1.259	-1.514	0.000
H5	-1.847	0.298	0.843
H6	-1.847	0.298	-0.843
H7	0.304	1.410	0.878
H8	0.304	1.410	-0.878

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4604	2.4838	3.5035	1.0139	1.0139	2.0894	2.0894
C2	1.4604		1.4860	2.6618	2.0990	2.0990	1.0947	1.0947
C3	2.4838	1.4860		1.1774	2.8255	2.8255	2.1078	2.1078
N4	3.5035	2.6618	1.1774		3.6929	3.6929	3.1984	3.1984
H5	1.0139	2.0990	2.8255	3.6929		1.6860	2.4217	2.9709
H6	1.0139	2.0990	2.8255	3.6929	1.6860		2.9709	2.4217
H7	2.0894	1.0947	2.1078	3.1984	2.4217	2.9709		1.7566
H8	2.0894	1.0947	2.1078	3.1984	2.9709	2.4217	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.911	N1	C2	H7	108.883
N1	C2	H8	108.883	C2	N1	H5	114.866
C2	N1	H6	114.866	C2	C3	N4	176.010
C3	C2	H7	108.576	C3	C2	H8	108.576
H5	N1	H6	112.496	H7	C2	H8	106.705

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: TPSSh/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	-0.691
2	C	-0.212
3	C	0.167
4	N	-0.327
5	H	0.311
6	H	0.311
7	H	0.220
8	H	0.220

	x	y	z	Total
	-1.787	2.024	0.000	2.700
CHELPG
AIM
ESP

	x	y	z
x	4.702	-1.083	0.000
y	-1.083	4.980	0.000
z	0.000	0.000	3.422

<r²>	84.201
(<r²>)^1/2	9.176

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)