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	hartrees
Energy at 0K	-187.932212
Energy at 298.15K	-187.936949
HF Energy	-187.932212
Nuclear repulsion energy	102.792156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3421	3382	2.08
2	A'	2986	2952	9.89
3	A'	2259	2234	3.93
4	A'	1625	1606	27.20
5	A'	1409	1393	10.24
6	A'	1320	1305	6.66
7	A'	1079	1067	14.95
8	A'	897	887	75.17
9	A'	813	804	113.21
10	A'	554	548	12.84
11	A'	208	205	9.57
12	A"	3504	3464	4.64
13	A"	3023	2988	2.53
14	A"	1345	1330	0.05
15	A"	1160	1147	0.00
16	A"	867	857	0.00
17	A"	386	382	16.29
18	A"	261	258	47.38

Atom	x (Å)	y (Å)	z (Å)
N1	-1.459	0.719	0.000
C2	0.000	0.827	0.000
C3	0.729	-0.455	0.000
N4	1.250	-1.497	0.000
H5	-1.777	0.201	0.821
H6	-1.777	0.201	-0.821
H7	0.320	1.406	0.880
H8	0.320	1.406	-0.880

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4629	2.4832	3.5003	1.0218	1.0218	2.1003	2.1003
C2	1.4629		1.4746	2.6388	2.0555	2.0555	1.1012	1.1012
C3	2.4832	1.4746		1.1652	2.7180	2.7180	2.0990	2.0990
N4	3.5003	2.6388	1.1652		3.5673	3.5673	3.1732	3.1732
H5	1.0218	2.0555	2.7180	3.5673		1.6422	2.4198	2.9573
H6	1.0218	2.0555	2.7180	3.5673	1.6422		2.9573	2.4198
H7	2.1003	1.1012	2.0990	3.1732	2.4198	2.9573		1.7599
H8	2.1003	1.1012	2.0990	3.1732	2.9573	2.4198	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.418	N1	C2	H7	109.179
N1	C2	H8	109.179	C2	N1	H5	110.373
C2	N1	H6	110.373	C2	C3	N4	176.941
C3	C2	H7	108.285	C3	C2	H8	108.285
H5	N1	H6	106.946	H7	C2	H8	106.089

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: PBEPBEultrafine/TZVP

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	-0.378
2	C	-0.254
3	C	-0.070
4	N	-0.075
5	H	0.211
6	H	0.211
7	H	0.177
8	H	0.177

	x	y	z	Total
	-1.625	2.044	0.000	2.611
CHELPG
AIM
ESP

	x	y	z
x	5.635	-1.251	0.000
y	-1.251	6.189	0.000
z	0.000	0.000	4.143

<r²>	83.514
(<r²>)^1/2	9.139

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)