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	hartrees
Energy at 0K	-187.885521
Energy at 298.15K	-187.890370
HF Energy	-187.885521
Nuclear repulsion energy	103.279524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3358	1.62
2	A'	3094	2942	10.36
3	A'	2384	2267	3.16
4	A'	1713	1629	27.57
5	A'	1490	1417	8.43
6	A'	1381	1313	9.30
7	A'	1145	1089	13.31
8	A'	953	906	146.92
9	A'	868	826	77.17
10	A'	580	552	10.43
11	A'	216	205	12.34
12	A"	3622	3444	4.75
13	A"	3139	2986	3.77
14	A"	1407	1338	0.04
15	A"	1212	1152	0.08
16	A"	904	860	0.02
17	A"	411	390	16.60
18	A"	281	267	56.72

Atom	x (Å)	y (Å)	z (Å)
N1	-1.447	0.721	0.000
C2	0.000	0.828	0.000
C3	0.724	-0.458	0.000
N4	1.239	-1.497	0.000
H5	-1.759	0.202	0.815
H6	-1.759	0.202	-0.815
H7	0.318	1.402	0.877
H8	0.318	1.402	-0.877

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4511	2.4707	3.4834	1.0158	1.0158	2.0850	2.0850
C2	1.4511		1.4751	2.6339	2.0376	2.0376	1.0955	1.0955
C3	2.4707	1.4751		1.1597	2.6956	2.6956	2.0960	2.0960
N4	3.4834	2.6339	1.1597		3.5408	3.5408	3.1657	3.1657
H5	1.0158	2.0376	2.6956	3.5408		1.6298	2.3999	2.9357
H6	1.0158	2.0376	2.6956	3.5408	1.6298		2.9357	2.3999
H7	2.0850	1.0955	2.0960	3.1657	2.3999	2.9357		1.7541
H8	2.0850	1.0955	2.0960	3.1657	2.9357	2.3999	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.196	N1	C2	H7	109.118
N1	C2	H8	109.118	C2	N1	H5	110.126
C2	N1	H6	110.126	C2	C3	N4	176.949
C3	C2	H7	108.339	C3	C2	H8	108.339
H5	N1	H6	106.690	H7	C2	H8	106.370

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: HSEh1PBE/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	-0.724
2	C	-0.279
3	C	0.337
4	N	-0.468
5	H	0.336
6	H	0.336
7	H	0.231
8	H	0.231

	x	y	z	Total
	-1.559	1.884	0.000	2.445
CHELPG
AIM
ESP

	x	y	z
x	4.649	-0.974	0.000
y	-0.974	5.101	0.000
z	0.000	0.000	3.524

<r²>	82.455
(<r²>)^1/2	9.080

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)