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	hartrees
Energy at 0K	-187.924373
Energy at 298.15K	-187.929156
HF Energy	-187.721713
Nuclear repulsion energy	102.746452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3555	3385	2.98
2	A'	3110	2962	10.16
3	A'	2276	2168	0.16
4	A'	1694	1613	32.53
5	A'	1495	1424	6.62
6	A'	1383	1317	14.30
7	A'	1118	1065	15.89
8	A'	926	881	123.66
9	A'	837	797	93.08
10	A'	559	533	14.80
11	A'	210	200	11.93
12	A"	3651	3477	10.54
13	A"	3158	3008	3.20
14	A"	1399	1332	0.00
15	A"	1204	1147	0.01
16	A"	900	857	0.17
17	A"	386	367	17.66
18	A"	268	255	52.34

Atom	x (Å)	y (Å)	z (Å)
N1	-1.454	0.732	0.000
C2	0.000	0.828	0.000
C3	0.722	-0.467	0.000
N4	1.255	-1.508	0.000
H5	-1.788	0.238	0.819
H6	-1.788	0.238	-0.819
H7	0.319	1.394	0.877
H8	0.319	1.394	-0.877

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4572	2.4849	3.5150	1.0139	1.0139	2.0861	2.0861
C2	1.4572		1.4826	2.6516	2.0539	2.0539	1.0916	1.0916
C3	2.4849	1.4826		1.1694	2.7335	2.7335	2.0962	2.0962
N4	3.5150	2.6516	1.1694		3.6025	3.6025	3.1726	3.1726
H5	1.0139	2.0539	2.7335	3.6025		1.6388	2.4048	2.9424
H6	1.0139	2.0539	2.7335	3.6025	1.6388		2.9424	2.4048
H7	2.0861	1.0916	2.0962	3.1726	2.4048	2.9424		1.7543
H8	2.0861	1.0916	2.0962	3.1726	2.9424	2.4048	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.400	N1	C2	H7	109.018
N1	C2	H8	109.018	C2	N1	H5	111.169
C2	N1	H6	111.169	C2	C3	N4	177.902
C3	C2	H7	108.075	C3	C2	H8	108.075
H5	N1	H6	107.833	H7	C2	H8	106.933

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B2PLYP/6-31+G**

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	-0.592
2	C	-0.192
3	C	0.262
4	N	-0.453
5	H	0.301
6	H	0.301
7	H	0.187
8	H	0.187

	x	y	z	Total
	-1.543	2.034	0.000	2.553
CHELPG
AIM
ESP

	x	y	z
x	5.453	-1.254	0.000
y	-1.254	6.141	0.000
z	0.000	0.000	4.058

<r²>	84.173
(<r²>)^1/2	9.175

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)