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	hartrees
Energy at 0K	-187.774342
Energy at 298.15K	-187.779029
HF Energy	-187.633170
Nuclear repulsion energy	102.073779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3579	3579	3.60
2	A'	3092	3092	14.52
3	A'	2215	2215	0.47
4	A'	1737	1737	29.67
5	A'	1531	1531	9.91
6	A'	1412	1412	3.82
7	A'	1115	1115	24.88
8	A'	884	884	49.66
9	A'	653	653	268.31
10	A'	558	558	66.14
11	A'	205	205	9.42
12	A"	3700	3700	7.38
13	A"	3139	3139	6.69
14	A"	1403	1403	0.11
15	A"	1224	1224	0.64
16	A"	910	910	0.32
17	A"	385	385	25.23
18	A"	264	264	43.38

Atom	x (Å)	y (Å)	z (Å)
N1	-1.455	0.714	0.000
C2	0.000	0.830	0.000
C3	0.738	-0.464	0.000
N4	1.265	-1.523	0.000
H5	-1.858	0.328	0.843
H6	-1.858	0.328	-0.843
H7	0.309	1.406	0.877
H8	0.309	1.406	-0.877

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4596	2.4897	3.5217	1.0111	1.0111	2.0884	2.0884
C2	1.4596		1.4892	2.6709	2.1012	2.1012	1.0944	1.0944
C3	2.4897	1.4892		1.1829	2.8423	2.8423	2.1094	2.1094
N4	3.5217	2.6709	1.1829		3.7265	3.7265	3.2034	3.2034
H5	1.0111	2.1012	2.8423	3.7265		1.6855	2.4212	2.9698
H6	1.0111	2.1012	2.8423	3.7265	1.6855		2.9698	2.4212
H7	2.0884	1.0944	2.1094	3.2034	2.4212	2.9698		1.7546
H8	2.0884	1.0944	2.1094	3.2034	2.9698	2.4212	1.7546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.196	N1	C2	H7	108.866
N1	C2	H8	108.866	C2	N1	H5	115.318
C2	N1	H6	115.318	C2	C3	N4	176.690
C3	C2	H7	108.501	C3	C2	H8	108.501
H5	N1	H6	112.928	H7	C2	H8	106.572

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B2PLYP/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	-0.697
2	C	-0.167
3	C	0.117
4	N	-0.272
5	H	0.306
6	H	0.306
7	H	0.203
8	H	0.203

	x	y	z	Total
	-1.754	2.014	0.000	2.671
CHELPG
AIM
ESP

	x	y	z
x	4.479	-0.970	0.000
y	-0.970	4.773	0.000
z	0.000	0.000	3.385

<r²>	84.907
(<r²>)^1/2	9.215

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)