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	hartrees
Energy at 0K	-188.178732
Energy at 298.15K	-188.183533
HF Energy	-188.178732
Nuclear repulsion energy	103.381281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3379	3.50
2	A'	3055	2941	10.36
3	A'	2342	2254	3.46
4	A'	1670	1607	23.53
5	A'	1471	1416	6.69
6	A'	1368	1317	9.20
7	A'	1100	1059	14.90
8	A'	917	883	95.56
9	A'	829	798	92.44
10	A'	574	553	9.42
11	A'	219	211	11.75
12	A"	3587	3453	7.74
13	A"	3089	2973	2.93
14	A"	1385	1333	0.00
15	A"	1198	1153	0.01
16	A"	896	862	0.01
17	A"	393	378	7.09
18	A"	263	253	50.50

Atom	x (Å)	y (Å)	z (Å)
N1	-1.450	0.720	0.000
C2	0.000	0.825	0.000
C3	0.729	-0.464	0.000
N4	1.243	-1.491	0.000
H5	-1.789	0.230	0.818
H6	-1.789	0.230	-0.818
H7	0.324	1.388	0.875
H8	0.324	1.388	-0.875

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4538	2.4799	3.4848	1.0116	1.0116	2.0882	2.0882
C2	1.4538		1.4806	2.6288	2.0549	2.0549	1.0901	1.0901
C3	2.4799	1.4806		1.1491	2.7370	2.7370	2.0881	2.0881
N4	3.4848	2.6288	1.1491		3.5814	3.5814	3.1470	3.1470
H5	1.0116	2.0549	2.7370	3.5814		1.6353	2.4106	2.9449
H6	1.0116	2.0549	2.7370	3.5814	1.6353		2.9449	2.4106
H7	2.0882	1.0901	2.0881	3.1470	2.4106	2.9449		1.7496
H8	2.0882	1.0901	2.0881	3.1470	2.9449	2.4106	1.7496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.366	N1	C2	H7	109.519
N1	C2	H8	109.519	C2	N1	H5	111.660
C2	N1	H6	111.660	C2	C3	N4	177.066
C3	C2	H7	107.667	C3	C2	H8	107.667
H5	N1	H6	107.857	H7	C2	H8	106.746

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3LYP/Def2TZVPP

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	-0.306
2	C	0.063
3	C	-0.266
4	N	0.001
5	H	0.137
6	H	0.137
7	H	0.117
8	H	0.117

	x	y	z	Total
	-1.680	2.181	0.000	2.753
CHELPG
AIM
ESP

	x	y	z
x	5.650	-1.090	0.000
y	-1.090	6.048	0.000
z	0.000	0.000	4.285

<r²>	82.955
(<r²>)^1/2	9.108

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)