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	hartrees
Energy at 0K	-188.034300
Energy at 298.15K	-188.039147
HF Energy	-188.034300
Nuclear repulsion energy	103.063614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3373	1.60
2	A'	3065	2957	11.02
3	A'	2355	2272	3.79
4	A'	1656	1598	19.08
5	A'	1436	1386	7.92
6	A'	1347	1300	11.27
7	A'	1133	1093	11.78
8	A'	946	913	116.61
9	A'	862	832	60.57
10	A'	574	554	9.37
11	A'	213	206	9.93
12	A"	3575	3450	5.26
13	A"	3112	3003	3.12
14	A"	1380	1332	0.15
15	A"	1185	1144	0.07
16	A"	890	859	0.04
17	A"	407	393	15.40
18	A"	280	270	43.66

Atom	x (Å)	y (Å)	z (Å)
N1	-1.450	0.728	0.000
C2	0.000	0.829	0.000
C3	0.722	-0.459	0.000
N4	1.238	-1.500	0.000
H5	-1.755	0.190	0.813
H6	-1.755	0.190	-0.813
H7	0.328	1.404	0.881
H8	0.328	1.404	-0.881

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4536	2.4752	3.4917	1.0212	1.0212	2.0965	2.0965
C2	1.4536		1.4762	2.6379	2.0366	2.0366	1.1020	1.1020
C3	2.4752	1.4762		1.1626	2.6863	2.6863	2.0974	2.0974
N4	3.4917	2.6379	1.1626		3.5320	3.5320	3.1682	3.1682
H5	1.0212	2.0366	2.6863	3.5320		1.6258	2.4117	2.9463
H6	1.0212	2.0366	2.6863	3.5320	1.6258		2.9463	2.4117
H7	2.0965	1.1020	2.0974	3.1682	2.4117	2.9463		1.7620
H8	2.0965	1.1020	2.0974	3.1682	2.9463	2.4117	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.309	N1	C2	H7	109.479
N1	C2	H8	109.479	C2	N1	H5	109.517
C2	N1	H6	109.517	C2	C3	N4	177.051
C3	C2	H7	108.006	C3	C2	H8	108.006
H5	N1	H6	105.504	H7	C2	H8	106.161

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3PW91/cc-pVDZ

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	-0.204
2	C	0.046
3	C	-0.102
4	N	-0.141
5	H	0.105
6	H	0.105
7	H	0.095
8	H	0.095

	x	y	z	Total
	-1.617	1.976	0.000	2.553
CHELPG
AIM
ESP

	x	y	z
x	4.846	-0.934	0.000
y	-0.934	5.260	0.000
z	0.000	0.000	3.663

<r²>	82.521
(<r²>)^1/2	9.084

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)