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	hartrees
Energy at 0K	-186.847972
Energy at 298.15K	-186.852888
HF Energy	-186.847972
Nuclear repulsion energy	102.857079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3350	1.73
2	A'	3089	2976	8.13
3	A'	2356	2269	0.45
4	A'	1728	1665	24.77
5	A'	1518	1462	15.83
6	A'	1391	1340	0.15
7	A'	1107	1067	17.38
8	A'	900	867	29.36
9	A'	684	659	224.55
10	A'	614	592	48.68
11	A'	236	227	9.70
12	A"	3585	3453	4.70
13	A"	3132	3017	2.24
14	A"	1409	1357	0.16
15	A"	1246	1200	0.00
16	A"	906	872	0.17
17	A"	460	443	14.29
18	A"	308	297	63.78

Atom	x (Å)	y (Å)	z (Å)
N1	-1.459	0.692	0.000
C2	0.000	0.827	0.000
C3	0.734	-0.448	0.000
N4	1.260	-1.486	0.000
H5	-1.811	0.235	0.841
H6	-1.811	0.235	-0.841
H7	0.302	1.406	0.880
H8	0.302	1.406	-0.880

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4648	2.4713	3.4837	1.0198	1.0198	2.0941	2.0941
C2	1.4648		1.4713	2.6341	2.0825	2.0825	1.0959	1.0959
C3	2.4713	1.4713		1.1637	2.7657	2.7657	2.0970	2.0970
N4	3.4837	2.6341	1.1637		3.6193	3.6193	3.1707	3.1707
H5	1.0198	2.0825	2.7657	3.6193		1.6813	2.4163	2.9662
H6	1.0198	2.0825	2.7657	3.6193	1.6813		2.9662	2.4163
H7	2.0941	1.0959	2.0970	3.1707	2.4163	2.9662		1.7606
H8	2.0941	1.0959	2.0970	3.1707	2.9662	2.4163	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.636	N1	C2	H7	108.869
N1	C2	H8	108.869	C2	N1	H5	112.659
C2	N1	H6	112.659	C2	C3	N4	176.966
C3	C2	H7	108.653	C3	C2	H8	108.653
H5	N1	H6	111.040	H7	C2	H8	106.884

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: HSEh1PBE/3-21G

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	-0.674
2	C	-0.347
3	C	0.336
4	N	-0.492
5	H	0.303
6	H	0.303
7	H	0.286
8	H	0.286

	x	y	z	Total
	-1.608	1.741	0.000	2.370
CHELPG
AIM
ESP

	x	y	z
x	4.261	-0.882	0.000
y	-0.882	4.412	0.000
z	0.000	0.000	3.181

<r²>	82.991
(<r²>)^1/2	9.110

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)