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	hartrees
Energy at 0K	-188.047850
Energy at 298.15K	-188.052590
HF Energy	-188.047850
Nuclear repulsion energy	103.033362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3430	3382	1.50
2	A'	2999	2957	14.12
3	A'	2261	2229	3.52
4	A'	1643	1620	20.02
5	A'	1437	1417	6.19
6	A'	1330	1311	7.69
7	A'	1077	1062	19.32
8	A'	902	889	97.54
9	A'	828	816	68.91
10	A'	558	550	8.39
11	A'	208	205	9.48
12	A"	3511	3462	2.62
13	A"	3035	2992	4.97
14	A"	1361	1342	0.02
15	A"	1173	1157	0.02
16	A"	877	865	0.00
17	A"	381	376	10.68
18	A"	253	250	44.36

Atom	x (Å)	y (Å)	z (Å)
N1	-1.460	0.708	0.000
C2	0.000	0.832	0.000
C3	0.733	-0.448	0.000
N4	1.246	-1.489	0.000
H5	-1.758	0.174	0.813
H6	-1.758	0.174	-0.813
H7	0.311	1.409	0.878
H8	0.311	1.409	-0.878

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4658	2.4791	3.4859	1.0168	1.0168	2.0977	2.0977
C2	1.4658		1.4753	2.6347	2.0454	2.0454	1.0955	1.0955
C3	2.4791	1.4753		1.1606	2.6926	2.6926	2.0970	2.0970
N4	3.4859	2.6347	1.1606		3.5285	3.5285	3.1690	3.1690
H5	1.0168	2.0454	2.6926	3.5285		1.6259	2.4097	2.9433
H6	1.0168	2.0454	2.6926	3.5285	1.6259		2.9433	2.4097
H7	2.0977	1.0955	2.0970	3.1690	2.4097	2.9433		1.7567
H8	2.0977	1.0955	2.0970	3.1690	2.9433	2.4097	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.899	N1	C2	H7	109.111
N1	C2	H8	109.111	C2	N1	H5	109.623
C2	N1	H6	109.623	C2	C3	N4	176.485
C3	C2	H7	108.401	C3	C2	H8	108.401
H5	N1	H6	106.167	H7	C2	H8	106.598

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B97D3/cc-pVTZ

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	-0.269
2	C	-0.052
3	C	-0.131
4	N	-0.045
5	H	0.135
6	H	0.135
7	H	0.113
8	H	0.113

	x	y	z	Total
	-1.637	2.110	0.000	2.670
CHELPG
AIM
ESP

	x	y	z
x	5.724	-1.113	0.000
y	-1.113	6.073	0.000
z	0.000	0.000	4.258

<r²>	82.776
(<r²>)^1/2	9.098

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)