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	hartrees
Energy at 0K	-187.859538
Energy at 298.15K	-187.864294
HF Energy	-187.859538
Nuclear repulsion energy	102.437043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3392	3336	0.22
2	A'	2998	2948	11.25
3	A'	2264	2226	3.12
4	A'	1661	1633	22.88
5	A'	1439	1416	8.01
6	A'	1330	1308	7.71
7	A'	1101	1083	18.03
8	A'	916	901	129.33
9	A'	844	830	64.97
10	A'	555	546	10.30
11	A'	205	202	9.80
12	A"	3481	3423	1.32
13	A"	3040	2990	4.22
14	A"	1363	1341	0.11
15	A"	1173	1153	0.13
16	A"	876	861	0.01
17	A"	400	394	21.36
18	A"	271	266	48.28

Atom	x (Å)	y (Å)	z (Å)
N1	-1.462	0.718	0.000
C2	0.000	0.837	0.000
C3	0.736	-0.448	0.000
N4	1.244	-1.507	0.000
H5	-1.756	0.173	0.819
H6	-1.756	0.173	-0.819
H7	0.311	1.421	0.884
H8	0.311	1.421	-0.884

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4666	2.4880	3.5031	1.0267	1.0267	2.1022	2.1022
C2	1.4666		1.4807	2.6535	2.0483	2.0483	1.1046	1.1046
C3	2.4880	1.4807		1.1745	2.6960	2.6960	2.1112	2.1112
N4	3.5031	2.6535	1.1745		3.5349	3.5349	3.1981	3.1981
H5	1.0267	2.0483	2.6960	3.5349		1.6377	2.4159	2.9551
H6	1.0267	2.0483	2.6960	3.5349	1.6377		2.9551	2.4159
H7	2.1022	1.1046	2.1112	3.1981	2.4159	2.9551		1.7683
H8	2.1022	1.1046	2.1112	3.1981	2.9551	2.4159	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.160	N1	C2	H7	108.877
N1	C2	H8	108.877	C2	N1	H5	109.205
C2	N1	H6	109.205	C2	C3	N4	175.819
C3	C2	H7	108.617	C3	C2	H8	108.617
H5	N1	H6	105.790	H7	C2	H8	106.335

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	-0.668
2	C	-0.283
3	C	0.339
4	N	-0.456
5	H	0.318
6	H	0.318
7	H	0.216
8	H	0.216

	x	y	z	Total
	-1.542	1.831	0.000	2.394
CHELPG
AIM
ESP

	x	y	z
x	4.952	-1.089	0.000
y	-1.089	5.365	0.000
z	0.000	0.000	3.626

<r²>	83.263
(<r²>)^1/2	9.125

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)