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	hartrees
Energy at 0K	-188.092924
Energy at 298.15K	-188.097747
HF Energy	-188.092924
Nuclear repulsion energy	102.894314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3344	0.54
2	A'	3072	2950	12.03
3	A'	2355	2262	2.14
4	A'	1707	1640	24.24
5	A'	1494	1435	6.31
6	A'	1381	1327	10.96
7	A'	1118	1073	17.11
8	A'	937	900	152.93
9	A'	855	821	58.79
10	A'	571	549	9.76
11	A'	215	206	12.11
12	A"	3567	3426	1.94
13	A"	3112	2989	5.59
14	A"	1403	1347	0.04
15	A"	1210	1162	0.07
16	A"	904	868	0.00
17	A"	405	389	15.55
18	A"	278	267	54.86

Atom	x (Å)	y (Å)	z (Å)
N1	-1.457	0.722	0.000
C2	0.000	0.831	0.000
C3	0.730	-0.459	0.000
N4	1.247	-1.499	0.000
H5	-1.767	0.197	0.816
H6	-1.767	0.197	-0.816
H7	0.314	1.406	0.878
H8	0.314	1.406	-0.878

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4613	2.4852	3.4989	1.0183	1.0183	2.0916	2.0916
C2	1.4613		1.4816	2.6421	2.0471	2.0471	1.0957	1.0957
C3	2.4852	1.4816		1.1614	2.7077	2.7077	2.1025	2.1025
N4	3.4989	2.6421	1.1614		3.5536	3.5536	3.1745	3.1745
H5	1.0183	2.0471	2.7077	3.5536		1.6319	2.4071	2.9430
H6	1.0183	2.0471	2.7077	3.5536	1.6319		2.9430	2.4071
H7	2.0916	1.0957	2.1025	3.1745	2.4071	2.9430		1.7567
H8	2.0916	1.0957	2.1025	3.1745	2.9430	2.4071	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.232	N1	C2	H7	108.935
N1	C2	H8	108.935	C2	N1	H5	110.010
C2	N1	H6	110.010	C2	C3	N4	176.936
C3	C2	H7	108.408	C3	C2	H8	108.408
H5	N1	H6	106.502	H7	C2	H8	106.580

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3LYP/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	-0.687
2	C	-0.221
3	C	0.331
4	N	-0.462
5	H	0.317
6	H	0.317
7	H	0.203
8	H	0.203

	x	y	z	Total
	-1.547	1.870	0.000	2.427
CHELPG
AIM
ESP

	x	y	z
x	4.696	-0.976	0.000
y	-0.976	5.102	0.000
z	0.000	0.000	3.549

<r²>	83.051
(<r²>)^1/2	9.113

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)