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	hartrees
Energy at 0K	-188.064040
Energy at 298.15K	-188.068890
HF Energy	-188.064040
Nuclear repulsion energy	103.394525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3394	0.39
2	A'	3069	2954	13.17
3	A'	2352	2264	3.37
4	A'	1724	1660	33.92
5	A'	1474	1419	10.34
6	A'	1372	1321	8.31
7	A'	1127	1085	14.33
8	A'	939	904	143.96
9	A'	856	824	81.37
10	A'	578	557	10.87
11	A'	217	209	11.87
12	A"	3606	3471	2.26
13	A"	3108	2992	5.35
14	A"	1404	1352	0.05
15	A"	1211	1166	0.09
16	A"	899	865	0.01
17	A"	406	391	16.17
18	A"	279	269	54.73

Atom	x (Å)	y (Å)	z (Å)
N1	-1.449	0.721	0.000
C2	0.000	0.823	0.000
C3	0.724	-0.460	0.000
N4	1.243	-1.491	0.000
H5	-1.769	0.210	0.815
H6	-1.769	0.210	-0.815
H7	0.319	1.398	0.874
H8	0.319	1.398	-0.874

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4530	2.4732	3.4845	1.0136	1.0136	2.0857	2.0857
C2	1.4530		1.4732	2.6265	2.0418	2.0418	1.0939	1.0939
C3	2.4732	1.4732		1.1540	2.7067	2.7067	2.0929	2.0929
N4	3.4845	2.6265	1.1540		3.5539	3.5539	3.1561	3.1561
H5	1.0136	2.0418	2.7067	3.5539		1.6301	2.4030	2.9367
H6	1.0136	2.0418	2.7067	3.5539	1.6301		2.9367	2.4030
H7	2.0857	1.0939	2.0929	3.1561	2.4030	2.9367		1.7485
H8	2.0857	1.0939	2.0929	3.1561	2.9367	2.4030	1.7485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.392	N1	C2	H7	109.144
N1	C2	H8	109.144	C2	N1	H5	110.481
C2	N1	H6	110.481	C2	C3	N4	177.351
C3	C2	H7	108.328	C3	C2	H8	108.328
H5	N1	H6	107.048	H7	C2	H8	106.106

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3PW91/6-311G*

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	-0.724
2	C	-0.344
3	C	0.125
4	N	-0.277
5	H	0.336
6	H	0.336
7	H	0.273
8	H	0.273

	x	y	z	Total
	-1.615	1.948	0.000	2.531
CHELPG
AIM
ESP

	x	y	z
x	4.935	-1.012	0.000
y	-1.012	5.372	0.000
z	0.000	0.000	3.717

<r²>	82.614
(<r²>)^1/2	9.089

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)