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	hartrees
Energy at 0K	-188.102090
Energy at 298.15K	-188.106909
HF Energy	-188.102090
Nuclear repulsion energy	102.939853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3368	0.87
2	A'	3065	2945	12.04
3	A'	2355	2263	2.21
4	A'	1679	1614	22.91
5	A'	1478	1420	6.04
6	A'	1369	1316	10.40
7	A'	1112	1068	14.76
8	A'	926	889	129.28
9	A'	845	812	79.49
10	A'	570	548	10.14
11	A'	214	206	11.84
12	A"	3591	3450	2.74
13	A"	3105	2984	5.09
14	A"	1391	1336	0.03
15	A"	1198	1151	0.04
16	A"	897	862	0.00
17	A"	404	388	14.87
18	A"	278	267	52.44

Atom	x (Å)	y (Å)	z (Å)
N1	-1.456	0.723	0.000
C2	0.000	0.830	0.000
C3	0.728	-0.459	0.000
N4	1.246	-1.499	0.000
H5	-1.768	0.202	0.816
H6	-1.768	0.202	-0.816
H7	0.318	1.403	0.878
H8	0.318	1.403	-0.878

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4601	2.4840	3.4986	1.0169	1.0169	2.0927	2.0927
C2	1.4601		1.4808	2.6413	2.0458	2.0458	1.0952	1.0952
C3	2.4840	1.4808		1.1614	2.7080	2.7080	2.0992	2.0992
N4	3.4986	2.6413	1.1614		3.5557	3.5557	3.1705	3.1705
H5	1.0169	2.0458	2.7080	3.5557		1.6311	2.4077	2.9428
H6	1.0169	2.0458	2.7080	3.5557	1.6311		2.9428	2.4077
H7	2.0927	1.0952	2.0992	3.1705	2.4077	2.9428		1.7552
H8	2.0927	1.0952	2.0992	3.1705	2.9428	2.4077	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.263	N1	C2	H7	109.131
N1	C2	H8	109.131	C2	N1	H5	110.075
C2	N1	H6	110.075	C2	C3	N4	177.028
C3	C2	H7	108.224	C3	C2	H8	108.224
H5	N1	H6	106.645	H7	C2	H8	106.513

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3LYPultrafine/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	-0.575
2	C	-0.121
3	C	0.317
4	N	-0.463
5	H	0.258
6	H	0.258
7	H	0.163
8	H	0.163

	x	y	z	Total
	-1.572	1.919	0.000	2.481
CHELPG
AIM
ESP

	x	y	z
x	4.738	-0.975	0.000
y	-0.975	5.143	0.000
z	0.000	0.000	3.586

<r²>	82.978
(<r²>)^1/2	9.109

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)