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	hartrees
Energy at 0K	-188.105250
Energy at 298.15K	-188.109972
HF Energy	-188.105250
Nuclear repulsion energy	102.428243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3382	1.25
2	A'	2978	2971	11.63
3	A'	2243	2237	3.03
4	A'	1633	1629	25.08
5	A'	1430	1426	7.79
6	A'	1332	1329	7.78
7	A'	1053	1050	19.48
8	A'	876	874	85.95
9	A'	803	801	98.97
10	A'	548	546	11.99
11	A'	209	209	9.77
12	A"	3468	3460	2.70
13	A"	3009	3002	4.29
14	A"	1350	1347	0.03
15	A"	1168	1165	0.00
16	A"	874	872	0.04
17	A"	382	381	14.92
18	A"	260	260	47.29

Atom	x (Å)	y (Å)	z (Å)
N1	-1.470	0.721	0.000
C2	0.000	0.828	0.000
C3	0.735	-0.460	0.000
N4	1.262	-1.498	0.000
H5	-1.792	0.206	0.822
H6	-1.792	0.206	-0.822
H7	0.315	1.406	0.880
H8	0.315	1.406	-0.880

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4738	2.5008	3.5196	1.0220	1.0220	2.1046	2.1046
C2	1.4738		1.4828	2.6465	2.0675	2.0675	1.0988	1.0988
C3	2.5008	1.4828		1.1645	2.7394	2.7394	2.1052	2.1052
N4	3.5196	2.6465	1.1645		3.5929	3.5929	3.1789	3.1789
H5	1.0220	2.0675	2.7394	3.5929		1.6441	2.4255	2.9625
H6	1.0220	2.0675	2.7394	3.5929	1.6441		2.9625	2.4255
H7	2.1046	1.0988	2.1052	3.1789	2.4255	2.9625		1.7599
H8	2.1046	1.0988	2.1052	3.1789	2.9625	2.4255	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.525	N1	C2	H7	108.914
N1	C2	H8	108.914	C2	N1	H5	110.559
C2	N1	H6	110.559	C2	C3	N4	177.230
C3	C2	H7	108.349	C3	C2	H8	108.349
H5	N1	H6	107.089	H7	C2	H8	106.413

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: BLYP/TZVP

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	-0.380
2	C	-0.254
3	C	-0.012
4	N	-0.112
5	H	0.205
6	H	0.205
7	H	0.174
8	H	0.174

	x	y	z	Total
	-1.619	2.047	0.000	2.609
CHELPG
AIM
ESP

	x	y	z
x	5.701	-1.251	0.000
y	-1.251	6.190	0.000
z	0.000	0.000	4.186

<r²>	84.340
(<r²>)^1/2	9.184

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)