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	hartrees
Energy at 0K	-187.989395
Energy at 298.15K	-187.994171
HF Energy	-187.989395
Nuclear repulsion energy	102.536095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3393	3364	0.08
2	A'	2996	2971	16.14
3	A'	2264	2244	3.50
4	A'	1634	1620	15.18
5	A'	1410	1398	5.71
6	A'	1318	1307	11.27
7	A'	1096	1087	17.05
8	A'	920	912	114.94
9	A'	844	837	40.58
10	A'	557	552	8.74
11	A'	206	204	8.14
12	A"	3472	3442	1.06
13	A"	3041	3015	6.36
14	A"	1359	1347	0.22
15	A"	1166	1157	0.05
16	A"	876	868	0.00
17	A"	396	393	17.75
18	A"	269	267	37.42

Atom	x (Å)	y (Å)	z (Å)
N1	-1.461	0.715	0.000
C2	0.000	0.841	0.000
C3	0.735	-0.445	0.000
N4	1.238	-1.504	0.000
H5	-1.741	0.153	0.812
H6	-1.741	0.153	-0.812
H7	0.316	1.423	0.886
H8	0.316	1.423	-0.886

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4669	2.4842	3.4945	1.0267	1.0267	2.1084	2.1084
C2	1.4669		1.4816	2.6521	2.0409	2.0409	1.1059	1.1059
C3	2.4842	1.4816		1.1723	2.6740	2.6740	2.1097	2.1097
N4	3.4945	2.6521	1.1723		3.5045	3.5045	3.1943	3.1943
H5	1.0267	2.0409	2.6740	3.5045		1.6246	2.4189	2.9545
H6	1.0267	2.0409	2.6740	3.5045	1.6246		2.9545	2.4189
H7	2.1084	1.1059	2.1097	3.1943	2.4189	2.9545		1.7716
H8	2.1084	1.1059	2.1097	3.1943	2.9545	2.4189	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.815	N1	C2	H7	109.264
N1	C2	H8	109.264	C2	N1	H5	108.578
C2	N1	H6	108.578	C2	C3	N4	175.647
C3	C2	H7	108.363	C3	C2	H8	108.363
H5	N1	H6	104.594	H7	C2	H8	106.442

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B97D3/cc-pVDZ

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	-0.162
2	C	0.093
3	C	-0.121
4	N	-0.126
5	H	0.088
6	H	0.088
7	H	0.069
8	H	0.069

	x	y	z	Total
	-1.572	1.941	0.000	2.497
CHELPG
AIM
ESP

	x	y	z
x	5.083	-1.009	0.000
y	-1.009	5.486	0.000
z	0.000	0.000	3.753

<r²>	82.864
(<r²>)^1/2	9.103

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)