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	hartrees
Energy at 0K	-188.106752
Energy at 298.15K	-188.111590
HF Energy	-188.106752
Nuclear repulsion energy	102.842770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3467	3363	0.69
2	A'	3051	2959	12.39
3	A'	2346	2276	2.69
4	A'	1657	1607	17.38
5	A'	1440	1397	6.26
6	A'	1351	1310	12.00
7	A'	1116	1083	13.16
8	A'	939	910	123.82
9	A'	855	829	49.39
10	A'	570	553	9.10
11	A'	213	207	9.81
12	A"	3542	3435	2.64
13	A"	3092	2999	4.69
14	A"	1381	1340	0.16
15	A"	1189	1153	0.06
16	A"	892	865	0.00
17	A"	405	393	14.91
18	A"	280	272	42.04

Atom	x (Å)	y (Å)	z (Å)
N1	-1.456	0.726	0.000
C2	0.000	0.832	0.000
C3	0.727	-0.459	0.000
N4	1.243	-1.500	0.000
H5	-1.759	0.186	0.814
H6	-1.759	0.186	-0.814
H7	0.324	1.407	0.882
H8	0.324	1.407	-0.882

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4601	2.4836	3.4988	1.0225	1.0225	2.1005	2.1005
C2	1.4601		1.4810	2.6425	2.0432	2.0432	1.1023	1.1023
C3	2.4836	1.4810		1.1624	2.6942	2.6942	2.1032	2.1032
N4	3.4988	2.6425	1.1624		3.5384	3.5384	3.1745	3.1745
H5	1.0225	2.0432	2.6942	3.5384		1.6276	2.4160	2.9511
H6	1.0225	2.0432	2.6942	3.5384	1.6276		2.9511	2.4160
H7	2.1005	1.1023	2.1032	3.1745	2.4160	2.9511		1.7648
H8	2.1005	1.1023	2.1032	3.1745	2.9511	2.4160	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.225	N1	C2	H7	109.331
N1	C2	H8	109.331	C2	N1	H5	109.511
C2	N1	H6	109.511	C2	C3	N4	176.992
C3	C2	H7	108.111	C3	C2	H8	108.111
H5	N1	H6	105.469	H7	C2	H8	106.361

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3LYPultrafine/cc-pVDZ

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	-0.167
2	C	0.090
3	C	-0.139
4	N	-0.105
5	H	0.090
6	H	0.090
7	H	0.071
8	H	0.071

	x	y	z	Total
	-1.596	1.946	0.000	2.517
CHELPG
AIM
ESP

	x	y	z
x	4.870	-0.915	0.000
y	-0.915	5.250	0.000
z	0.000	0.000	3.696

<r²>	82.904
(<r²>)^1/2	9.105

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)