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	hartrees
Energy at 0K	-33.495624
Energy at 298.15K	-33.500381
HF Energy	-33.495624
Nuclear repulsion energy	55.618528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3371	0.15
2	A'	3058	2964	16.85
3	A'	2288	2218	1.88
4	A'	1706	1654	31.43
5	A'	1477	1431	7.26
6	A'	1364	1322	14.81
7	A'	1095	1062	18.34
8	A'	923	894	185.12
9	A'	834	809	31.75
10	A'	553	536	13.54
11	A'	208	202	11.25
12	A"	3560	3451	0.60
13	A"	3101	3006	8.81
14	A"	1389	1347	0.14
15	A"	1197	1160	0.00
16	A"	889	862	0.19
17	A"	385	373	18.44
18	A"	264	255	51.47

Atom	x (Å)	y (Å)	z (Å)
N1	-1.468	0.728	0.000
C2	0.000	0.839	0.000
C3	0.734	-0.466	0.000
N4	1.255	-1.509	0.000
H5	-1.776	0.204	0.819
H6	-1.776	0.204	-0.819
H7	0.319	1.409	0.881
H8	0.319	1.409	-0.881

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4722	2.5054	3.5237	1.0200	1.0200	2.1056	2.1056
C2	1.4722		1.4980	2.6622	2.0565	2.0565	1.0963	1.0963
C3	2.5054	1.4980		1.1650	2.7243	2.7243	2.1127	2.1127
N4	3.5237	2.6622	1.1650		3.5761	3.5761	3.1877	3.1877
H5	1.0200	2.0565	2.7243	3.5761		1.6371	2.4183	2.9550
H6	1.0200	2.0565	2.7243	3.5761	1.6371		2.9550	2.4183
H7	2.1056	1.0963	2.1127	3.1877	2.4183	2.9550		1.7614
H8	2.1056	1.0963	2.1127	3.1877	2.9550	2.4183	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.030	N1	C2	H7	109.254
N1	C2	H8	109.254	C2	N1	H5	109.888
C2	N1	H6	109.888	C2	C3	N4	177.172
C3	C2	H7	108.048	C3	C2	H8	108.048
H5	N1	H6	106.749	H7	C2	H8	106.900

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3LYP/CEP-121G*

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	-0.618
2	C	-0.255
3	C	-0.190
4	N	0.013
5	H	0.314
6	H	0.314
7	H	0.211
8	H	0.211

	x	y	z	Total
	-1.587	1.971	0.000	2.530
CHELPG
AIM
ESP

	x	y	z
x	5.200	-1.051	0.000
y	-1.051	5.683	0.000
z	0.000	0.000	3.959

<r²>	68.210
(<r²>)^1/2	8.259

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)