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	hartrees
Energy at 0K	-33.479840
Energy at 298.15K	-33.484577
HF Energy	-33.479840
Nuclear repulsion energy	55.288795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3373	0.53
2	A'	3087	2981	17.02
3	A'	2329	2249	3.66
4	A'	1685	1627	25.34
5	A'	1464	1414	7.67
6	A'	1352	1306	15.73
7	A'	1097	1059	15.09
8	A'	921	889	172.73
9	A'	839	810	38.68
10	A'	551	532	16.16
11	A'	208	201	10.45
12	A"	3582	3459	2.37
13	A"	3134	3026	9.40
14	A"	1378	1330	0.25
15	A"	1186	1146	0.00
16	A"	882	851	0.08
17	A"	385	372	22.73
18	A"	264	255	52.81

Atom	x (Å)	y (Å)	z (Å)
N1	-1.471	0.736	0.000
C2	0.000	0.850	0.000
C3	0.735	-0.468	0.000
N4	1.256	-1.526	0.000
H5	-1.776	0.205	0.822
H6	-1.776	0.205	-0.822
H7	0.322	1.417	0.888
H8	0.322	1.417	-0.888

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4753	2.5129	3.5432	1.0244	1.0244	2.1137	2.1137
C2	1.4753		1.5087	2.6876	2.0600	2.0600	1.1018	1.1018
C3	2.5129	1.5087		1.1797	2.7263	2.7263	2.1239	2.1239
N4	3.5432	2.6876	1.1797		3.5871	3.5871	3.2128	3.2128
H5	1.0244	2.0600	2.7263	3.5871		1.6434	2.4237	2.9652
H6	1.0244	2.0600	2.7263	3.5871	1.6434		2.9652	2.4237
H7	2.1137	1.1018	2.1239	3.2128	2.4237	2.9652		1.7757
H8	2.1137	1.1018	2.1239	3.2128	2.9652	2.4237	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.729	N1	C2	H7	109.356
N1	C2	H8	109.356	C2	N1	H5	109.675
C2	N1	H6	109.675	C2	C3	N4	177.073
C3	C2	H7	107.883	C3	C2	H8	107.883
H5	N1	H6	106.665	H7	C2	H8	107.380

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3LYP/CEP-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	-0.501
2	C	-0.173
3	C	-0.622
4	N	0.378
5	H	0.273
6	H	0.273
7	H	0.186
8	H	0.186

	x	y	z	Total
	-1.549	1.920	0.000	2.466
CHELPG
AIM
ESP

	x	y	z
x	5.021	-1.097	0.000
y	-1.097	5.418	0.000
z	0.000	0.000	3.741

<r²>	68.697
(<r²>)^1/2	8.288

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)