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	hartrees
Energy at 0K	-188.034585
Energy at 298.15K	-188.039312
HF Energy	-188.034585
Nuclear repulsion energy	102.098001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3351	0.10
2	A'	2982	2960	13.66
3	A'	2247	2230	2.06
4	A'	1637	1624	18.24
5	A'	1438	1427	5.06
6	A'	1326	1316	9.57
7	A'	1071	1063	22.75
8	A'	888	881	111.08
9	A'	823	816	65.61
10	A'	547	543	9.69
11	A'	206	205	9.79
12	A"	3460	3433	0.28
13	A"	3020	2996	6.42
14	A"	1353	1343	0.08
15	A"	1164	1155	0.05
16	A"	874	867	0.00
17	A"	392	389	16.65
18	A"	265	263	47.07

Atom	x (Å)	y (Å)	z (Å)
N1	-1.473	0.720	0.000
C2	0.000	0.839	0.000
C3	0.741	-0.451	0.000
N4	1.254	-1.507	0.000
H5	-1.767	0.174	0.818
H6	-1.767	0.174	-0.818
H7	0.310	1.421	0.884
H8	0.310	1.421	-0.884

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4778	2.5044	3.5208	1.0266	1.0266	2.1101	2.1101
C2	1.4778		1.4878	2.6606	2.0577	2.0577	1.1026	1.1026
C3	2.5044	1.4878		1.1743	2.7109	2.7109	2.1143	2.1143
N4	3.5208	2.6606	1.1743		3.5527	3.5527	3.2009	3.2009
H5	1.0266	2.0577	2.7109	3.5527		1.6366	2.4235	2.9609
H6	1.0266	2.0577	2.7109	3.5527	1.6366		2.9609	2.4235
H7	2.1101	1.1026	2.1143	3.2009	2.4235	2.9609		1.7679
H8	2.1101	1.1026	2.1143	3.2009	2.9609	2.4235	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.230	N1	C2	H7	108.848
N1	C2	H8	108.848	C2	N1	H5	109.168
C2	N1	H6	109.168	C2	C3	N4	176.045
C3	C2	H7	108.499	C3	C2	H8	108.499
H5	N1	H6	105.702	H7	C2	H8	106.578

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: BLYP/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	-0.531
2	C	-0.113
3	C	0.321
4	N	-0.457
5	H	0.242
6	H	0.242
7	H	0.148
8	H	0.148

	x	y	z	Total
	-1.545	1.868	0.000	2.424
CHELPG
AIM
ESP

	x	y	z
x	5.013	-1.074	0.000
y	-1.074	5.374	0.000
z	0.000	0.000	3.683

<r²>	83.876
(<r²>)^1/2	9.158

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

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

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)