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	hartrees
Energy at 0K	-187.808268
Energy at 298.15K	-187.812963
HF Energy	-187.808268
Nuclear repulsion energy	102.816368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3621	3461	6.63
2	A'	3089	2953	13.12
3	A'	2330	2227	1.68
4	A'	1722	1646	35.36
5	A'	1508	1442	15.13
6	A'	1403	1341	2.13
7	A'	1149	1099	28.88
8	A'	907	867	38.74
9	A'	615	588	123.25
10	A'	555	530	248.66
11	A'	214	204	9.75
12	A"	3747	3581	13.46
13	A"	3138	3000	4.25
14	A"	1393	1331	0.23
15	A"	1214	1161	0.84
16	A"	905	865	1.30
17	A"	396	379	18.12
18	A"	264	252	47.06

Atom	x (Å)	y (Å)	z (Å)
N1	-1.440	0.705	0.000
C2	0.000	0.821	0.000
C3	0.733	-0.462	0.000
N4	1.252	-1.511	0.000
H5	-1.858	0.346	0.845
H6	-1.858	0.346	-0.845
H7	0.317	1.400	0.875
H8	0.317	1.400	-0.875

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4448	2.4664	3.4873	1.0084	1.0084	2.0820	2.0820
C2	1.4448		1.4776	2.6476	2.0956	2.0956	1.0958	1.0958
C3	2.4664	1.4776		1.1711	2.8425	2.8425	2.0988	2.0988
N4	3.4873	2.6476	1.1711		3.7202	3.7202	3.1807	3.1807
H5	1.0084	2.0956	2.8425	3.7202		1.6896	2.4166	2.9660
H6	1.0084	2.0956	2.8425	3.7202	1.6896		2.9660	2.4166
H7	2.0820	1.0958	2.0988	3.1807	2.4166	2.9660		1.7501
H8	2.0820	1.0958	2.0988	3.1807	2.9660	2.4166	1.7501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.114	N1	C2	H7	109.300
N1	C2	H8	109.300	C2	N1	H5	116.217
C2	N1	H6	116.217	C2	C3	N4	176.602
C3	C2	H7	108.375	C3	C2	H8	108.375
H5	N1	H6	113.805	H7	C2	H8	105.984

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: PBE1PBE/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	-0.725
2	C	-0.242
3	C	0.163
4	N	-0.315
5	H	0.326
6	H	0.326
7	H	0.234
8	H	0.234

	x	y	z	Total
	-1.883	2.166	0.000	2.871
CHELPG
AIM
ESP

	x	y	z
x	4.505	-1.027	0.000
y	-1.027	4.840	0.000
z	0.000	0.000	3.348

<r²>	83.645
(<r²>)^1/2	9.146

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)