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	hartrees
Energy at 0K	-187.895578
Energy at 298.15K	-187.900408
HF Energy	-187.702792
Nuclear repulsion energy	102.822354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3336	1.04
2	A'	3110	2952	10.96
3	A'	2291	2175	0.00
4	A'	1725	1637	25.84
5	A'	1518	1441	6.13
6	A'	1396	1325	11.46
7	A'	1135	1077	16.94
8	A'	955	906	165.56
9	A'	864	820	50.34
10	A'	569	540	10.12
11	A'	212	201	12.38
12	A"	3604	3421	3.11
13	A"	3156	2996	5.04
14	A"	1418	1346	0.05
15	A"	1222	1160	0.04
16	A"	912	866	0.02
17	A"	402	382	18.83
18	A"	279	265	53.33

Atom	x (Å)	y (Å)	z (Å)
N1	-1.455	0.723	0.000
C2	0.000	0.833	0.000
C3	0.727	-0.458	0.000
N4	1.247	-1.504	0.000
H5	-1.764	0.200	0.815
H6	-1.764	0.200	-0.815
H7	0.312	1.406	0.878
H8	0.312	1.406	-0.878

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4595	2.4815	3.5020	1.0168	1.0168	2.0876	2.0876
C2	1.4595		1.4816	2.6492	2.0438	2.0438	1.0931	1.0931
C3	2.4815	1.4816		1.1685	2.7023	2.7023	2.1010	2.1010
N4	3.5020	2.6492	1.1685		3.5544	3.5544	3.1798	3.1798
H5	1.0168	2.0438	2.7023	3.5544		1.6304	2.4012	2.9373
H6	1.0168	2.0438	2.7023	3.5544	1.6304		2.9373	2.4012
H7	2.0876	1.0931	2.1010	3.1798	2.4012	2.9373		1.7552
H8	2.0876	1.0931	2.1010	3.1798	2.9373	2.4012	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.070	N1	C2	H7	108.894
N1	C2	H8	108.894	C2	N1	H5	109.965
C2	N1	H6	109.965	C2	C3	N4	177.025
C3	C2	H7	108.432	C3	C2	H8	108.432
H5	N1	H6	106.598	H7	C2	H8	106.811

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B2PLYP/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	-0.716
2	C	-0.226
3	C	0.293
4	N	-0.425
5	H	0.326
6	H	0.326
7	H	0.210
8	H	0.210

	x	y	z	Total
	-1.490	1.825	0.000	2.356
CHELPG
AIM
ESP

	x	y	z
x	4.584	-0.928	0.000
y	-0.928	5.016	0.000
z	0.000	0.000	3.520

<r²>	83.217
(<r²>)^1/2	9.122

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)