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	hartrees
Energy at 0K	-187.893536
Energy at 298.15K	-187.898233
HF Energy	-187.893536
Nuclear repulsion energy	102.377693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3406	3386	2.96
2	A'	2993	2974	10.16
3	A'	2243	2229	4.21
4	A'	1600	1590	21.16
5	A'	1388	1380	7.93
6	A'	1286	1279	8.03
7	A'	1083	1077	12.07
8	A'	904	899	69.51
9	A'	819	814	85.70
10	A'	549	546	10.38
11	A'	204	202	9.43
12	A"	3490	3469	5.58
13	A"	3037	3018	1.97
14	A"	1328	1320	0.06
15	A"	1142	1135	0.03
16	A"	858	852	0.00
17	A"	373	371	11.01
18	A"	248	247	44.36

Atom	x (Å)	y (Å)	z (Å)
N1	-1.462	0.722	0.000
C2	0.000	0.833	0.000
C3	0.730	-0.454	0.000
N4	1.252	-1.506	0.000
H5	-1.775	0.191	0.820
H6	-1.775	0.191	-0.820
H7	0.318	1.413	0.887
H8	0.318	1.413	-0.887

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4663	2.4879	3.5119	1.0259	1.0259	2.1058	2.1058
C2	1.4663		1.4795	2.6531	2.0578	2.0578	1.1069	1.1069
C3	2.4879	1.4795		1.1746	2.7135	2.7135	2.1079	2.1079
N4	3.5119	2.6531	1.1746		3.5658	3.5658	3.1910	3.1910
H5	1.0259	2.0578	2.7135	3.5658		1.6400	2.4248	2.9647
H6	1.0259	2.0578	2.7135	3.5658	1.6400		2.9647	2.4248
H7	2.1058	1.1069	2.1079	3.1910	2.4248	2.9647		1.7744
H8	2.1058	1.1069	2.1079	3.1910	2.9647	2.4248	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.245	N1	C2	H7	109.039
N1	C2	H8	109.039	C2	N1	H5	110.056
C2	N1	H6	110.056	C2	C3	N4	176.814
C3	C2	H7	108.311	C3	C2	H8	108.311
H5	N1	H6	106.124	H7	C2	H8	106.550

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: PBEPBE/aug-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	-0.181
2	C	0.895
3	C	0.008
4	N	-0.272
5	H	-0.026
6	H	-0.026
7	H	-0.199
8	H	-0.199

	x	y	z	Total
	-1.613	2.163	0.000	2.698
CHELPG
AIM
ESP

	x	y	z
x	6.570	-1.329	0.000
y	-1.329	6.992	0.000
z	0.000	0.000	4.875

<r²>	84.052
(<r²>)^1/2	9.168

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)