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	hartrees
Energy at 0K	-187.052446
Energy at 298.15K	-187.057217
HF Energy	-187.052446
Nuclear repulsion energy	103.407798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3361	2.76
2	A'	2992	2936	7.72
3	A'	2311	2268	5.26
4	A'	1640	1609	30.12
5	A'	1415	1389	12.91
6	A'	1320	1295	4.29
7	A'	1137	1116	11.02
8	A'	931	914	76.27
9	A'	839	824	156.26
10	A'	565	554	12.02
11	A'	205	202	10.41
12	A"	3516	3450	7.11
13	A"	3035	2978	1.20
14	A"	1346	1320	0.07
15	A"	1159	1138	0.21
16	A"	869	853	0.31
17	A"	407	399	21.59
18	A"	272	267	52.96

Atom	x (Å)	y (Å)	z (Å)
N1	-1.438	0.705	0.000
C2	0.000	0.829	0.000
C3	0.725	-0.440	0.000
N4	1.226	-1.495	0.000
H5	-1.749	0.179	0.823
H6	-1.749	0.179	-0.823
H7	0.317	1.419	0.881
H8	0.317	1.419	-0.881

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4431	2.4471	3.4544	1.0255	1.0255	2.0890	2.0890
C2	1.4431		1.4610	2.6268	2.0397	2.0397	1.1063	1.1063
C3	2.4471	1.4610		1.1677	2.6802	2.6802	2.0964	2.0964
N4	3.4544	2.6268	1.1677		3.5114	3.5114	3.1762	3.1762
H5	1.0255	2.0397	2.6802	3.5114		1.6465	2.4104	2.9512
H6	1.0255	2.0397	2.6802	3.5114	1.6465		2.9512	2.4104
H7	2.0890	1.1063	2.0964	3.1762	2.4104	2.9512		1.7611
H8	2.0890	1.1063	2.0964	3.1762	2.9512	2.4104	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.842	N1	C2	H7	109.342
N1	C2	H8	109.342	C2	N1	H5	110.285
C2	N1	H6	110.285	C2	C3	N4	175.625
C3	C2	H7	108.705	C3	C2	H8	108.705
H5	N1	H6	106.799	H7	C2	H8	105.489

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: LSDA/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	-0.690
2	C	-0.340
3	C	0.321
4	N	-0.432
5	H	0.336
6	H	0.336
7	H	0.234
8	H	0.234

	x	y	z	Total
	-1.619	1.904	0.000	2.499
CHELPG
AIM
ESP

	x	y	z
x	4.875	-1.038	0.000
y	-1.038	5.324	0.000
z	0.000	0.000	3.621

<r²>	81.740
(<r²>)^1/2	9.041

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)