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	hartrees
Energy at 0K	-188.113422
Energy at 298.15K	-188.118199
HF Energy	-188.113422
Nuclear repulsion energy	102.806335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3390	2.82
2	A'	3066	2952	10.67
3	A'	2340	2253	3.83
4	A'	1675	1613	31.96
5	A'	1470	1415	7.64
6	A'	1366	1315	12.55
7	A'	1101	1060	16.35
8	A'	909	875	103.05
9	A'	822	791	113.05
10	A'	564	543	14.62
11	A'	214	206	12.09
12	A"	3612	3477	9.63
13	A"	3107	2992	3.25
14	A"	1382	1331	0.00
15	A"	1192	1148	0.00
16	A"	892	858	0.04
17	A"	390	376	14.09
18	A"	267	257	55.22

Atom	x (Å)	y (Å)	z (Å)
N1	-1.456	0.731	0.000
C2	0.000	0.825	0.000
C3	0.725	-0.468	0.000
N4	1.255	-1.503	0.000
H5	-1.794	0.237	0.821
H6	-1.794	0.237	-0.821
H7	0.322	1.394	0.878
H8	0.322	1.394	-0.878

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4588	2.4887	3.5122	1.0158	1.0158	2.0908	2.0908
C2	1.4588		1.4826	2.6442	2.0585	2.0585	1.0950	1.0950
C3	2.4887	1.4826		1.1621	2.7418	2.7418	2.0984	2.0984
N4	3.5122	2.6442	1.1621		3.6051	3.6051	3.1677	3.1677
H5	1.0158	2.0585	2.7418	3.6051		1.6421	2.4122	2.9500
H6	1.0158	2.0585	2.7418	3.6051	1.6421		2.9500	2.4122
H7	2.0908	1.0950	2.0984	3.1677	2.4122	2.9500		1.7562
H8	2.0908	1.0950	2.0984	3.1677	2.9500	2.4122	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.582	N1	C2	H7	109.082
N1	C2	H8	109.082	C2	N1	H5	111.317
C2	N1	H6	111.317	C2	C3	N4	177.838
C3	C2	H7	108.050	C3	C2	H8	108.050
H5	N1	H6	107.851	H7	C2	H8	106.629

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3LYPultrafine/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	-0.570
2	C	-0.244
3	C	0.339
4	N	-0.503
5	H	0.300
6	H	0.300
7	H	0.189
8	H	0.189

	x	y	z	Total
	-1.611	2.098	0.000	2.645
CHELPG
AIM
ESP

	x	y	z
x	5.591	-1.308	0.000
y	-1.308	6.263	0.000
z	0.000	0.000	4.109

<r²>	84.065
(<r²>)^1/2	9.169

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)