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	hartrees
Energy at 0K	-187.971112
Energy at 298.15K	-187.975726
HF Energy	-187.971112
Nuclear repulsion energy	101.543472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3428	3402	1.38
2	A'	2986	2963	17.89
3	A'	2190	2173	1.08
4	A'	1670	1657	24.21
5	A'	1468	1457	9.56
6	A'	1356	1346	3.31
7	A'	1055	1047	22.27
8	A'	842	836	31.97
9	A'	626	621	231.22
10	A'	542	537	65.76
11	A'	203	201	7.79
12	A"	3544	3517	1.49
13	A"	3026	3003	8.40
14	A"	1352	1342	0.01
15	A"	1179	1170	0.23
16	A"	880	874	0.21
17	A"	385	382	27.10
18	A"	260	258	41.82

Atom	x (Å)	y (Å)	z (Å)
N1	-1.467	0.707	0.000
C2	0.000	0.838	0.000
C3	0.753	-0.454	0.000
N4	1.264	-1.524	0.000
H5	-1.852	0.283	0.847
H6	-1.852	0.283	-0.847
H7	0.305	1.424	0.884
H8	0.305	1.424	-0.884

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4729	2.5047	3.5263	1.0223	1.0223	2.1066	2.1066
C2	1.4729		1.4951	2.6792	2.1110	2.1110	1.1035	1.1035
C3	2.5047	1.4951		1.1863	2.8366	2.8366	2.1231	2.1231
N4	3.5263	2.6792	1.1863		3.7007	3.7007	3.2238	3.2238
H5	1.0223	2.1110	2.8366	3.7007		1.6941	2.4410	2.9921
H6	1.0223	2.1110	2.8366	3.7007	1.6941		2.9921	2.4410
H7	2.1066	1.1035	2.1231	3.2238	2.4410	2.9921		1.7674
H8	2.1066	1.1035	2.1231	3.2238	2.9921	2.4410	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.100	N1	C2	H7	108.851
N1	C2	H8	108.851	C2	N1	H5	114.350
C2	N1	H6	114.350	C2	C3	N4	175.306
C3	C2	H7	108.637	C3	C2	H8	108.637
H5	N1	H6	111.906	H7	C2	H8	106.420

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: BLYP/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	-0.608
2	C	-0.172
3	C	0.119
4	N	-0.265
5	H	0.281
6	H	0.281
7	H	0.182
8	H	0.182

	x	y	z	Total
	-1.787	1.958	0.000	2.651
CHELPG
AIM
ESP

	x	y	z
x	4.903	-1.140	0.000
y	-1.140	5.117	0.000
z	0.000	0.000	3.498

<r²>	85.138
(<r²>)^1/2	9.227

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)