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	hartrees
Energy at 0K	-187.893534
Energy at 298.15K	-187.898232
HF Energy	-187.893534
Nuclear repulsion energy	102.383978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3408	3387	2.98
2	A'	2992	2973	10.15
3	A'	2242	2229	4.24
4	A'	1600	1590	21.15
5	A'	1388	1379	7.93
6	A'	1286	1279	8.00
7	A'	1083	1076	12.08
8	A'	904	898	69.50
9	A'	818	813	85.78
10	A'	549	546	10.37
11	A'	203	202	9.43
12	A"	3492	3470	5.60
13	A"	3036	3017	1.97
14	A"	1329	1320	0.05
15	A"	1143	1136	0.03
16	A"	857	852	0.00
17	A"	374	371	11.34
18	A"	249	248	44.03

Atom	x (Å)	y (Å)	z (Å)
N1	-1.462	0.721	0.000
C2	0.000	0.834	0.000
C3	0.731	-0.453	0.000
N4	1.252	-1.506	0.000
H5	-1.774	0.189	0.820
H6	-1.774	0.189	-0.820
H7	0.317	1.414	0.887
H8	0.317	1.414	-0.887

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4665	2.4874	3.5101	1.0259	1.0259	2.1058	2.1058
C2	1.4665		1.4795	2.6530	2.0578	2.0578	1.1069	1.1069
C3	2.4874	1.4795		1.1746	2.7127	2.7127	2.1082	2.1082
N4	3.5101	2.6530	1.1746		3.5632	3.5632	3.1917	3.1917
H5	1.0259	2.0578	2.7127	3.5632		1.6400	2.4246	2.9646
H6	1.0259	2.0578	2.7127	3.5632	1.6400		2.9646	2.4246
H7	2.1058	1.1069	2.1082	3.1917	2.4246	2.9646		1.7746
H8	2.1058	1.1069	2.1082	3.1917	2.9646	2.4246	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.201	N1	C2	H7	109.033
N1	C2	H8	109.033	C2	N1	H5	110.049
C2	N1	H6	110.049	C2	C3	N4	176.681
C3	C2	H7	108.333	C3	C2	H8	108.333
H5	N1	H6	106.131	H7	C2	H8	106.567

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: PBEPBEultrafine/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	0.009
4	N	-0.272
5	H	-0.026
6	H	-0.026
7	H	-0.199
8	H	-0.199

	x	y	z	Total
	-1.610	2.164	0.000	2.697
CHELPG
AIM
ESP

	x	y	z
x	6.570	-1.328	0.000
y	-1.328	6.992	0.000
z	0.000	0.000	4.875

<r²>	84.019
(<r²>)^1/2	9.166

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)