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	hartrees
Energy at 0K	-188.086762
Energy at 298.15K	-188.091629
HF Energy	-188.086762
Nuclear repulsion energy	103.574996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3390	0.51
2	A'	3089	2948	13.00
3	A'	2375	2267	3.41
4	A'	1734	1655	34.60
5	A'	1483	1415	10.32
6	A'	1381	1318	8.84
7	A'	1138	1086	13.60
8	A'	948	905	146.73
9	A'	862	823	81.65
10	A'	583	557	10.91
11	A'	219	209	12.28
12	A"	3633	3468	2.60
13	A"	3129	2987	5.31
14	A"	1413	1349	0.05
15	A"	1217	1162	0.08
16	A"	903	862	0.00
17	A"	409	390	15.38
18	A"	281	268	55.81

Atom	x (Å)	y (Å)	z (Å)
N1	-1.446	0.720	0.000
C2	0.000	0.822	0.000
C3	0.722	-0.461	0.000
N4	1.241	-1.489	0.000
H5	-1.766	0.211	0.814
H6	-1.766	0.211	-0.814
H7	0.320	1.395	0.873
H8	0.320	1.395	-0.873

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4498	2.4685	3.4783	1.0116	1.0116	2.0823	2.0823
C2	1.4498		1.4716	2.6226	2.0380	2.0380	1.0922	1.0922
C3	2.4685	1.4716		1.1517	2.7021	2.7021	2.0899	2.0899
N4	3.4783	2.6226	1.1517		3.5485	3.5485	3.1507	3.1507
H5	1.0116	2.0380	2.7021	3.5485		1.6275	2.3989	2.9320
H6	1.0116	2.0380	2.7021	3.5485	1.6275		2.9320	2.3989
H7	2.0823	1.0922	2.0899	3.1507	2.3989	2.9320		1.7462
H8	2.0823	1.0922	2.0899	3.1507	2.9320	2.3989	1.7462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.336	N1	C2	H7	109.193
N1	C2	H8	109.193	C2	N1	H5	110.520
C2	N1	H6	110.520	C2	C3	N4	177.430
C3	C2	H7	108.294	C3	C2	H8	108.294
H5	N1	H6	107.106	H7	C2	H8	106.137

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: mPW1PW91/6-311G*

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	-0.731
2	C	-0.345
3	C	0.131
4	N	-0.284
5	H	0.339
6	H	0.339
7	H	0.275
8	H	0.275

	x	y	z	Total
	-1.609	1.950	0.000	2.528
CHELPG
AIM
ESP

	x	y	z
x	4.882	-0.992	0.000
y	-0.992	5.330	0.000
z	0.000	0.000	3.699

<r²>	82.381
(<r²>)^1/2	9.076

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)