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	hartrees
Energy at 0K	-187.887710
Energy at 298.15K	-187.892526
HF Energy	-187.887710
Nuclear repulsion energy	103.204016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3569	3410	4.26
2	A'	3089	2951	8.99
3	A'	2373	2267	4.45
4	A'	1681	1606	34.92
5	A'	1464	1398	9.69
6	A'	1366	1305	10.97
7	A'	1136	1086	16.21
8	A'	929	887	91.24
9	A'	835	798	128.16
10	A'	574	549	15.28
11	A'	215	206	11.97
12	A"	3666	3502	13.53
13	A"	3137	2997	1.79
14	A"	1387	1325	0.00
15	A"	1194	1141	0.00
16	A"	892	852	0.01
17	A"	397	380	15.33
18	A"	274	261	55.44

Atom	x (Å)	y (Å)	z (Å)
N1	-1.445	0.732	0.000
C2	0.000	0.822	0.000
C3	0.719	-0.467	0.000
N4	1.245	-1.501	0.000
H5	-1.783	0.240	0.819
H6	-1.783	0.240	-0.819
H7	0.327	1.391	0.877
H8	0.327	1.391	-0.877

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4482	2.4741	3.4965	1.0135	1.0135	2.0844	2.0844
C2	1.4482		1.4761	2.6359	2.0470	2.0470	1.0952	1.0952
C3	2.4741	1.4761		1.1603	2.7261	2.7261	2.0915	2.0915
N4	3.4965	2.6359	1.1603		3.5882	3.5882	3.1583	3.1583
H5	1.0135	2.0470	2.7261	3.5882		1.6386	2.4044	2.9419
H6	1.0135	2.0470	2.7261	3.5882	1.6386		2.9419	2.4044
H7	2.0844	1.0952	2.0915	3.1583	2.4044	2.9419		1.7538
H8	2.0844	1.0952	2.0915	3.1583	2.9419	2.4044	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.567	N1	C2	H7	109.295
N1	C2	H8	109.295	C2	N1	H5	111.283
C2	N1	H6	111.283	C2	C3	N4	177.848
C3	C2	H7	107.947	C3	C2	H8	107.947
H5	N1	H6	107.875	H7	C2	H8	106.397

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: PBE1PBE/6-31+G**

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	-0.586
2	C	-0.300
3	C	0.302
4	N	-0.473
5	H	0.314
6	H	0.314
7	H	0.214
8	H	0.214

	x	y	z	Total
	-1.622	2.095	0.000	2.650
CHELPG
AIM
ESP

	x	y	z
x	5.449	-1.267	0.000
y	-1.267	6.155	0.000
z	0.000	0.000	4.036

<r²>	83.322
(<r²>)^1/2	9.128

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)