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	hartrees
Energy at 0K	-188.006891
Energy at 298.15K	-188.011744
HF Energy	-188.006891
Nuclear repulsion energy	103.393929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3377	1.67
2	A'	3103	2963	10.40
3	A'	2392	2284	2.73
4	A'	1712	1635	27.25
5	A'	1492	1425	7.86
6	A'	1381	1319	10.35
7	A'	1145	1093	12.91
8	A'	951	908	146.80
9	A'	867	827	75.94
10	A'	578	551	10.56
11	A'	214	204	12.45
12	A"	3627	3463	4.66
13	A"	3149	3007	3.87
14	A"	1406	1342	0.04
15	A"	1210	1156	0.07
16	A"	902	862	0.01
17	A"	409	390	16.14
18	A"	280	267	56.33

Atom	x (Å)	y (Å)	z (Å)
N1	-1.446	0.723	0.000
C2	0.000	0.826	0.000
C3	0.723	-0.459	0.000
N4	1.238	-1.496	0.000
H5	-1.759	0.205	0.814
H6	-1.759	0.205	-0.814
H7	0.318	1.398	0.875
H8	0.318	1.398	-0.875

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4494	2.4694	3.4821	1.0142	1.0142	2.0816	2.0816
C2	1.4494		1.4744	2.6315	2.0352	2.0352	1.0930	1.0930
C3	2.4694	1.4744		1.1579	2.6944	2.6944	2.0927	2.0927
N4	3.4821	2.6315	1.1579		3.5406	3.5406	3.1605	3.1605
H5	1.0142	2.0352	2.6944	3.5406		1.6274	2.3962	2.9310
H6	1.0142	2.0352	2.6944	3.5406	1.6274		2.9310	2.3962
H7	2.0816	1.0930	2.0927	3.1605	2.3962	2.9310		1.7507
H8	2.0816	1.0930	2.0927	3.1605	2.9310	2.3962	1.7507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.252	N1	C2	H7	109.119
N1	C2	H8	109.119	C2	N1	H5	110.147
C2	N1	H6	110.147	C2	C3	N4	177.096
C3	C2	H7	108.281	C3	C2	H8	108.281
H5	N1	H6	106.706	H7	C2	H8	106.429

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B1B95/6-31G**

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	-0.716
2	C	-0.258
3	C	0.318
4	N	-0.454
5	H	0.331
6	H	0.331
7	H	0.223
8	H	0.223

	x	y	z	Total
	-1.554	1.873	0.000	2.434
CHELPG
AIM
ESP

	x	y	z
x	4.624	-0.963	0.000
y	-0.963	5.069	0.000
z	0.000	0.000	3.512

<r²>	82.307
(<r²>)^1/2	9.072

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)