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	hartrees
Energy at 0K	-188.020524
Energy at 298.15K	-188.025297
HF Energy	-188.020524
Nuclear repulsion energy	102.855843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3422	3422	0.23
2	A'	3003	3003	18.62
3	A'	2261	2261	3.11
4	A'	1698	1698	29.27
5	A'	1449	1449	8.29
6	A'	1343	1343	8.31
7	A'	1090	1090	25.05
8	A'	911	911	141.12
9	A'	839	839	54.48
10	A'	560	560	10.05
11	A'	209	209	10.03
12	A"	3503	3503	0.09
13	A"	3040	3040	9.46
14	A"	1382	1382	0.11
15	A"	1190	1190	0.10
16	A"	884	884	0.02
17	A"	395	395	19.46
18	A"	267	267	48.99

Atom	x (Å)	y (Å)	z (Å)
N1	-1.462	0.709	0.000
C2	0.000	0.834	0.000
C3	0.736	-0.448	0.000
N4	1.245	-1.494	0.000
H5	-1.758	0.174	0.815
H6	-1.758	0.174	-0.815
H7	0.308	1.415	0.879
H8	0.308	1.415	-0.879

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4669	2.4833	3.4899	1.0189	1.0189	2.0979	2.0979
C2	1.4669		1.4783	2.6402	2.0469	2.0469	1.0975	1.0975
C3	2.4833	1.4783		1.1635	2.6963	2.6963	2.1039	2.1039
N4	3.4899	2.6402	1.1635		3.5307	3.5307	3.1803	3.1803
H5	1.0189	2.0469	2.6963	3.5307		1.6301	2.4106	2.9454
H6	1.0189	2.0469	2.6963	3.5307	1.6301		2.9454	2.4106
H7	2.0979	1.0975	2.1039	3.1803	2.4106	2.9454		1.7574
H8	2.0979	1.0975	2.1039	3.1803	2.9454	2.4106	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.960	N1	C2	H7	108.942
N1	C2	H8	108.942	C2	N1	H5	109.549
C2	N1	H6	109.549	C2	C3	N4	176.110
C3	C2	H7	108.635	C3	C2	H8	108.635
H5	N1	H6	106.252	H7	C2	H8	106.386

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B97D3/6-311G*

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	-0.685
2	C	-0.312
3	C	0.099
4	N	-0.251
5	H	0.321
6	H	0.321
7	H	0.253
8	H	0.253

	x	y	z	Total
	-1.566	1.904	0.000	2.465
CHELPG
AIM
ESP

	x	y	z
x	5.197	-1.096	0.000
y	-1.096	5.606	0.000
z	0.000	0.000	3.819

<r²>	83.015
(<r²>)^1/2	9.111

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)