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	hartrees
Energy at 0K	-187.880090
Energy at 298.15K	-187.884800
HF Energy	-187.880090
Nuclear repulsion energy	102.339165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3435	3396	2.23
2	A'	2996	2962	10.10
3	A'	2252	2226	4.55
4	A'	1627	1609	30.75
5	A'	1413	1397	9.44
6	A'	1313	1298	9.12
7	A'	1083	1070	14.58
8	A'	894	884	82.93
9	A'	814	805	114.73
10	A'	548	541	14.85
11	A'	204	202	9.61
12	A"	3528	3488	7.76
13	A"	3040	3005	2.23
14	A"	1341	1326	0.02
15	A"	1154	1140	0.00
16	A"	863	853	0.03
17	A"	384	379	20.05
18	A"	261	258	48.90

Atom	x (Å)	y (Å)	z (Å)
N1	-1.461	0.730	0.000
C2	0.000	0.829	0.000
C3	0.730	-0.460	0.000
N4	1.254	-1.511	0.000
H5	-1.787	0.217	0.824
H6	-1.787	0.217	-0.824
H7	0.322	1.408	0.884
H8	0.322	1.408	-0.884

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4641	2.4931	3.5204	1.0239	1.0239	2.1015	2.1015
C2	1.4641		1.4815	2.6555	2.0606	2.0606	1.1039	1.1039
C3	2.4931	1.4815		1.1749	2.7332	2.7332	2.1059	2.1059
N4	3.5204	2.6555	1.1749		3.5931	3.5931	3.1892	3.1892
H5	1.0239	2.0606	2.7332	3.5931		1.6477	2.4220	2.9628
H6	1.0239	2.0606	2.7332	3.5931	1.6477		2.9628	2.4220
H7	2.1015	1.1039	2.1059	3.1892	2.4220	2.9628		1.7671
H8	2.1015	1.1039	2.1059	3.1892	2.9628	2.4220	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.638	N1	C2	H7	109.036
N1	C2	H8	109.036	C2	N1	H5	110.582
C2	N1	H6	110.582	C2	C3	N4	176.948
C3	C2	H7	108.197	C3	C2	H8	108.197
H5	N1	H6	107.144	H7	C2	H8	106.342

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: PBEPBE/6-31+G**

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	-0.553
2	C	-0.349
3	C	0.334
4	N	-0.473
5	H	0.309
6	H	0.309
7	H	0.211
8	H	0.211

	x	y	z	Total
	-1.602	2.055	0.000	2.605
CHELPG
AIM
ESP

	x	y	z
x	5.923	-1.449	0.000
y	-1.449	6.620	0.000
z	0.000	0.000	4.239

<r²>	84.386
(<r²>)^1/2	9.186

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)