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	hartrees
Energy at 0K	-187.868422
Energy at 298.15K	-187.873171
HF Energy	-187.868422
Nuclear repulsion energy	102.481913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3418	3371	0.48
2	A'	2994	2953	11.08
3	A'	2264	2233	3.13
4	A'	1631	1609	21.33
5	A'	1421	1402	7.65
6	A'	1316	1298	7.28
7	A'	1095	1080	15.11
8	A'	907	894	106.03
9	A'	835	823	85.51
10	A'	554	546	10.61
11	A'	205	202	9.57
12	A"	3507	3459	1.97
13	A"	3037	2996	3.70
14	A"	1350	1331	0.10
15	A"	1159	1143	0.09
16	A"	869	857	0.02
17	A"	398	393	20.05
18	A"	270	266	46.60

Atom	x (Å)	y (Å)	z (Å)
N1	-1.461	0.720	0.000
C2	0.000	0.836	0.000
C3	0.734	-0.449	0.000
N4	1.243	-1.507	0.000
H5	-1.757	0.177	0.818
H6	-1.757	0.177	-0.818
H7	0.316	1.418	0.883
H8	0.316	1.418	-0.883

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4657	2.4872	3.5034	1.0251	1.0251	2.1036	2.1036
C2	1.4657		1.4800	2.6528	2.0467	2.0467	1.1039	1.1039
C3	2.4872	1.4800		1.1745	2.6956	2.6956	2.1074	2.1074
N4	3.5034	2.6528	1.1745		3.5363	3.5363	3.1937	3.1937
H5	1.0251	2.0467	2.6956	3.5363		1.6358	2.4166	2.9545
H6	1.0251	2.0467	2.6956	3.5363	1.6358		2.9545	2.4166
H7	2.1036	1.1039	2.1074	3.1937	2.4166	2.9545		1.7662
H8	2.1036	1.1039	2.1074	3.1937	2.9545	2.4166	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.206	N1	C2	H7	109.089
N1	C2	H8	109.089	C2	N1	H5	109.233
C2	N1	H6	109.233	C2	C3	N4	175.916
C3	C2	H7	108.417	C3	C2	H8	108.417
H5	N1	H6	105.848	H7	C2	H8	106.251

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: PBEPBEultrafine/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	-0.561
2	C	-0.186
3	C	0.322
4	N	-0.457
5	H	0.262
6	H	0.262
7	H	0.179
8	H	0.179

	x	y	z	Total
	-1.563	1.877	0.000	2.443
CHELPG
AIM
ESP

	x	y	z
x	4.990	-1.084	0.000
y	-1.084	5.406	0.000
z	0.000	0.000	3.665

<r²>	83.196
(<r²>)^1/2	9.121

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

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

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)