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	hartrees
Energy at 0K	-188.058765
Energy at 298.15K	-188.063623
HF Energy	-188.058765
Nuclear repulsion energy	103.517050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3553	3392	3.11
2	A'	3083	2943	9.89
3	A'	2379	2271	3.50
4	A'	1678	1602	23.41
5	A'	1465	1399	7.22
6	A'	1364	1303	9.67
7	A'	1139	1087	12.11
8	A'	946	903	112.41
9	A'	858	820	75.50
10	A'	584	557	7.87
11	A'	220	210	12.24
12	A"	3638	3473	7.86
13	A"	3128	2986	2.51
14	A"	1394	1331	0.01
15	A"	1197	1143	0.07
16	A"	898	857	0.07
17	A"	409	391	7.57
18	A"	275	262	52.10

Atom	x (Å)	y (Å)	z (Å)
N1	-1.447	0.722	0.000
C2	0.000	0.824	0.000
C3	0.719	-0.460	0.000
N4	1.241	-1.490	0.000
H5	-1.757	0.201	0.811
H6	-1.757	0.201	-0.811
H7	0.322	1.395	0.875
H8	0.322	1.395	-0.875

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4507	2.4676	3.4809	1.0126	1.0126	2.0858	2.0858
C2	1.4507		1.4719	2.6255	2.0329	2.0329	1.0939	1.0939
C3	2.4676	1.4719		1.1541	2.6877	2.6877	2.0896	2.0896
N4	3.4809	2.6255	1.1541		3.5359	3.5359	3.1516	3.1516
H5	1.0126	2.0329	2.6877	3.5359		1.6225	2.3985	2.9315
H6	1.0126	2.0329	2.6877	3.5359	1.6225		2.9315	2.3985
H7	2.0858	1.0939	2.0896	3.1516	2.3985	2.9315		1.7509
H8	2.0858	1.0939	2.0896	3.1516	2.9315	2.3985	1.7509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.197	N1	C2	H7	109.313
N1	C2	H8	109.313	C2	N1	H5	109.952
C2	N1	H6	109.952	C2	C3	N4	177.666
C3	C2	H7	108.161	C3	C2	H8	108.161
H5	N1	H6	106.479	H7	C2	H8	106.326

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.545
2	C	-0.304
3	C	0.256
4	N	-0.328
5	H	0.271
6	H	0.271
7	H	0.190
8	H	0.190

	x	y	z	Total
	-1.642	2.053	0.000	2.629
CHELPG
AIM
ESP

	x	y	z
x	4.954	-0.939	0.000
y	-0.939	5.318	0.000
z	0.000	0.000	3.803

<r²>	82.048
(<r²>)^1/2	9.058

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)