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	hartrees
Energy at 0K	-188.027043
Energy at 298.15K	-188.031906
HF Energy	-188.027043
Nuclear repulsion energy	103.465662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3541	3373	5.01
2	A'	3100	2953	8.52
3	A'	2410	2296	2.22
4	A'	1668	1588	24.68
5	A'	1473	1403	6.60
6	A'	1366	1301	10.68
7	A'	1144	1089	11.54
8	A'	947	902	112.56
9	A'	854	813	77.12
10	A'	587	559	8.98
11	A'	223	212	13.24
12	A"	3626	3453	10.69
13	A"	3146	2997	2.00
14	A"	1388	1322	0.00
15	A"	1194	1137	0.02
16	A"	897	854	0.08
17	A"	410	390	6.82
18	A"	275	262	52.13

Atom	x (Å)	y (Å)	z (Å)
N1	-1.449	0.722	0.000
C2	0.000	0.827	0.000
C3	0.719	-0.464	0.000
N4	1.242	-1.489	0.000
H5	-1.757	0.201	0.813
H6	-1.757	0.201	-0.813
H7	0.323	1.394	0.877
H8	0.323	1.394	-0.877

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4525	2.4708	3.4823	1.0140	1.0140	2.0880	2.0880
C2	1.4525		1.4780	2.6279	2.0353	2.0353	1.0930	1.0930
C3	2.4708	1.4780		1.1503	2.6898	2.6898	2.0925	2.0925
N4	3.4823	2.6279	1.1503		3.5373	3.5373	3.1501	3.1501
H5	1.0140	2.0353	2.6898	3.5373		1.6261	2.3993	2.9341
H6	1.0140	2.0353	2.6898	3.5373	1.6261		2.9341	2.3993
H7	2.0880	1.0930	2.0925	3.1501	2.3993	2.9341		1.7539
H8	2.0880	1.0930	2.0925	3.1501	2.9341	2.3993	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.943	N1	C2	H7	109.412
N1	C2	H8	109.412	C2	N1	H5	109.940
C2	N1	H6	109.940	C2	C3	N4	177.958
C3	C2	H7	108.021	C3	C2	H8	108.021
H5	N1	H6	106.614	H7	C2	H8	106.710

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: M06-2X/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	-0.541
2	C	-0.275
3	C	0.180
4	N	-0.262
5	H	0.268
6	H	0.268
7	H	0.181
8	H	0.181

	x	y	z	Total
	-1.592	2.000	0.000	2.556
CHELPG
AIM
ESP

	x	y	z
x	4.877	-0.859	0.000
y	-0.859	5.222	0.000
z	0.000	0.000	3.817

<r²>	82.221
(<r²>)^1/2	9.068

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)