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	hartrees
Energy at 0K	-188.050473
Energy at 298.15K	-188.055321
HF Energy	-188.050473
Nuclear repulsion energy	103.329362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3389	2.30
2	A'	3094	2944	10.44
3	A'	2386	2271	3.12
4	A'	1688	1606	26.47
5	A'	1478	1406	8.21
6	A'	1373	1306	8.90
7	A'	1140	1084	12.67
8	A'	940	894	121.10
9	A'	854	813	100.82
10	A'	579	551	11.10
11	A'	216	205	12.10
12	A"	3654	3477	6.28
13	A"	3141	2989	3.37
14	A"	1397	1329	0.02
15	A"	1202	1143	0.04
16	A"	900	856	0.04
17	A"	409	389	15.79
18	A"	281	268	54.23

Atom	x (Å)	y (Å)	z (Å)
N1	-1.446	0.724	0.000
C2	0.000	0.826	0.000
C3	0.722	-0.460	0.000
N4	1.239	-1.498	0.000
H5	-1.763	0.212	0.814
H6	-1.763	0.212	-0.814
H7	0.323	1.397	0.876
H8	0.323	1.397	-0.876

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4498	2.4709	3.4852	1.0132	1.0132	2.0851	2.0851
C2	1.4498		1.4754	2.6335	2.0370	2.0370	1.0938	1.0938
C3	2.4709	1.4754		1.1590	2.7001	2.7001	2.0918	2.0918
N4	3.4852	2.6335	1.1590		3.5490	3.5490	3.1599	3.1599
H5	1.0132	2.0370	2.7001	3.5490		1.6288	2.3997	2.9344
H6	1.0132	2.0370	2.7001	3.5490	1.6288		2.9344	2.3997
H7	2.0851	1.0938	2.0918	3.1599	2.3997	2.9344		1.7513
H8	2.0851	1.0938	2.0918	3.1599	2.9344	2.3997	1.7513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.276	N1	C2	H7	109.319
N1	C2	H8	109.319	C2	N1	H5	110.332
C2	N1	H6	110.332	C2	C3	N4	177.165
C3	C2	H7	108.095	C3	C2	H8	108.095
H5	N1	H6	106.987	H7	C2	H8	106.364

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: mPW1PW91/6-31G**

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	-0.616
2	C	-0.181
3	C	0.331
4	N	-0.479
5	H	0.278
6	H	0.278
7	H	0.194
8	H	0.194

	x	y	z	Total
	-1.595	1.947	0.000	2.517
CHELPG
AIM
ESP

	x	y	z
x	4.674	-0.974	0.000
y	-0.974	5.120	0.000
z	0.000	0.000	3.546

<r²>	82.409
(<r²>)^1/2	9.078

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)