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	hartrees
Energy at 0K	-188.018264
Energy at 298.15K	-188.023097
HF Energy	-188.018264
Nuclear repulsion energy	103.096314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3360	1.29
2	A'	3081	2947	11.08
3	A'	2363	2261	2.95
4	A'	1708	1634	27.07
5	A'	1487	1423	8.27
6	A'	1377	1318	9.07
7	A'	1134	1084	14.21
8	A'	942	902	148.24
9	A'	861	823	74.55
10	A'	575	550	10.54
11	A'	214	205	11.98
12	A"	3602	3446	4.02
13	A"	3125	2990	4.26
14	A"	1402	1341	0.04
15	A"	1208	1156	0.07
16	A"	902	863	0.02
17	A"	408	390	17.50
18	A"	280	268	55.37

Atom	x (Å)	y (Å)	z (Å)
N1	-1.451	0.724	0.000
C2	0.000	0.828	0.000
C3	0.726	-0.459	0.000
N4	1.242	-1.499	0.000
H5	-1.764	0.204	0.816
H6	-1.764	0.204	-0.816
H7	0.317	1.403	0.878
H8	0.317	1.403	-0.878

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4544	2.4769	3.4916	1.0168	1.0168	2.0875	2.0875
C2	1.4544		1.4777	2.6384	2.0416	2.0416	1.0960	1.0960
C3	2.4769	1.4777		1.1615	2.7028	2.7028	2.0984	2.0984
N4	3.4916	2.6384	1.1615		3.5503	3.5503	3.1700	3.1700
H5	1.0168	2.0416	2.7028	3.5503		1.6317	2.4030	2.9391
H6	1.0168	2.0416	2.7028	3.5503	1.6317		2.9391	2.4030
H7	2.0875	1.0960	2.0984	3.1700	2.4030	2.9391		1.7554
H8	2.0875	1.0960	2.0984	3.1700	2.9391	2.4030	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.284	N1	C2	H7	109.063
N1	C2	H8	109.063	C2	N1	H5	110.149
C2	N1	H6	110.149	C2	C3	N4	176.967
C3	C2	H7	108.325	C3	C2	H8	108.325
H5	N1	H6	106.710	H7	C2	H8	106.419

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3PW91/6-31G*

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	-0.720
2	C	-0.276
3	C	0.347
4	N	-0.478
5	H	0.335
6	H	0.335
7	H	0.229
8	H	0.229

	x	y	z	Total
	-1.573	1.889	0.000	2.458
CHELPG
AIM
ESP

	x	y	z
x	4.686	-0.992	0.000
y	-0.992	5.123	0.000
z	0.000	0.000	3.532

<r²>	82.706
(<r²>)^1/2	9.094

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)