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	hartrees
Energy at 0K	-188.109165
Energy at 298.15K	-188.114003
HF Energy	-188.109165
Nuclear repulsion energy	103.162985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3378	1.67
2	A'	3054	2947	11.40
3	A'	2350	2267	2.66
4	A'	1671	1613	20.71
5	A'	1465	1414	5.70
6	A'	1363	1315	10.46
7	A'	1113	1074	14.73
8	A'	931	899	116.36
9	A'	848	818	63.16
10	A'	576	556	7.28
11	A'	220	213	11.90
12	A"	3578	3453	4.39
13	A"	3092	2984	3.93
14	A"	1388	1339	0.00
15	A"	1194	1152	0.05
16	A"	897	865	0.01
17	A"	406	392	6.99
18	A"	273	263	50.50

Atom	x (Å)	y (Å)	z (Å)
N1	-1.456	0.720	0.000
C2	0.000	0.827	0.000
C3	0.725	-0.460	0.000
N4	1.249	-1.490	0.000
H5	-1.765	0.195	0.813
H6	-1.765	0.195	-0.813
H7	0.317	1.401	0.877
H8	0.317	1.401	-0.877

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4603	2.4795	3.4931	1.0156	1.0156	2.0923	2.0923
C2	1.4603		1.4763	2.6318	2.0430	2.0430	1.0951	1.0951
C3	2.4795	1.4763		1.1561	2.6991	2.6991	2.0965	2.0965
N4	3.4931	2.6318	1.1561		3.5468	3.5468	3.1612	3.1612
H5	1.0156	2.0430	2.6991	3.5468		1.6259	2.4065	2.9400
H6	1.0156	2.0430	2.6991	3.5468	1.6259		2.9400	2.4065
H7	2.0923	1.0951	2.0965	3.1612	2.4065	2.9400		1.7542
H8	2.0923	1.0951	2.0965	3.1612	2.9400	2.4065	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.203	N1	C2	H7	109.092
N1	C2	H8	109.092	C2	N1	H5	109.900
C2	N1	H6	109.900	C2	C3	N4	177.569
C3	C2	H7	108.330	C3	C2	H8	108.330
H5	N1	H6	106.343	H7	C2	H8	106.438

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.484
2	C	-0.268
3	C	0.237
4	N	-0.302
5	H	0.247
6	H	0.247
7	H	0.162
8	H	0.162

	x	y	z	Total
	-1.630	2.031	0.000	2.605
CHELPG
AIM
ESP

	x	y	z
x	5.004	-0.942	0.000
y	-0.942	5.335	0.000
z	0.000	0.000	3.833

<r²>	82.615
(<r²>)^1/2	9.089

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)