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	hartrees
Energy at 0K	-186.982082
Energy at 298.15K	-186.986979
HF Energy	-186.982082
Nuclear repulsion energy	102.652167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3460	3326	1.35
2	A'	3077	2958	8.91
3	A'	2333	2242	0.42
4	A'	1722	1655	23.94
5	A'	1514	1455	15.28
6	A'	1386	1332	0.14
7	A'	1096	1054	17.95
8	A'	887	853	27.60
9	A'	678	652	224.90
10	A'	608	584	45.97
11	A'	234	225	9.46
12	A"	3566	3428	3.71
13	A"	3120	2999	2.76
14	A"	1404	1349	0.17
15	A"	1241	1193	0.00
16	A"	902	867	0.16
17	A"	457	439	14.98
18	A"	307	296	62.86

Atom	x (Å)	y (Å)	z (Å)
N1	-1.462	0.695	0.000
C2	0.000	0.829	0.000
C3	0.736	-0.449	0.000
N4	1.263	-1.489	0.000
H5	-1.814	0.235	0.841
H6	-1.814	0.235	-0.841
H7	0.302	1.407	0.881
H8	0.302	1.407	-0.881

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4684	2.4786	3.4926	1.0210	1.0210	2.0970	2.0970
C2	1.4684		1.4751	2.6399	2.0855	2.0855	1.0964	1.0964
C3	2.4786	1.4751		1.1657	2.7711	2.7711	2.1000	2.1000
N4	3.4926	2.6399	1.1657		3.6260	3.6260	3.1760	3.1760
H5	1.0210	2.0855	2.7711	3.6260		1.6824	2.4192	2.9694
H6	1.0210	2.0855	2.7711	3.6260	1.6824		2.9694	2.4192
H7	2.0970	1.0964	2.1000	3.1760	2.4192	2.9694		1.7624
H8	2.0970	1.0964	2.1000	3.1760	2.9694	2.4192	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.715	N1	C2	H7	108.832
N1	C2	H8	108.832	C2	N1	H5	112.567
C2	N1	H6	112.567	C2	C3	N4	176.914
C3	C2	H7	108.609	C3	C2	H8	108.609
H5	N1	H6	110.952	H7	C2	H8	106.971

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3PW91/3-21G

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	-0.668
2	C	-0.344
3	C	0.334
4	N	-0.491
5	H	0.301
6	H	0.301
7	H	0.283
8	H	0.283

	x	y	z	Total
	-1.622	1.740	0.000	2.378
CHELPG
AIM
ESP

	x	y	z
x	4.309	-0.900	0.000
y	-0.900	4.442	0.000
z	0.000	0.000	3.196

<r²>	83.265
(<r²>)^1/2	9.125

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)