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	hartrees
Energy at 0K	-188.142942
Energy at 298.15K	-188.147782
HF Energy	-188.142942
Nuclear repulsion energy	103.189628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3502	3384	0.09
2	A'	3061	2958	14.17
3	A'	2344	2265	2.55
4	A'	1724	1666	32.12
5	A'	1482	1432	8.80
6	A'	1378	1331	8.41
7	A'	1110	1072	17.32
8	A'	930	899	150.70
9	A'	848	820	69.02
10	A'	575	555	10.37
11	A'	218	211	11.91
12	A"	3578	3458	1.15
13	A"	3095	2990	6.77
14	A"	1405	1358	0.05
15	A"	1214	1174	0.09
16	A"	902	871	0.00
17	A"	405	391	14.91
18	A"	278	268	54.41

Atom	x (Å)	y (Å)	z (Å)
N1	-1.456	0.720	0.000
C2	0.000	0.824	0.000
C3	0.728	-0.461	0.000
N4	1.249	-1.490	0.000
H5	-1.775	0.207	0.816
H6	-1.775	0.207	-0.816
H7	0.315	1.400	0.874
H8	0.315	1.400	-0.874

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4598	2.4826	3.4929	1.0146	1.0146	2.0891	2.0891
C2	1.4598		1.4774	2.6301	2.0485	2.0485	1.0931	1.0931
C3	2.4826	1.4774		1.1534	2.7158	2.7158	2.0972	2.0972
N4	3.4929	2.6301	1.1534		3.5625	3.5625	3.1604	3.1604
H5	1.0146	2.0485	2.7158	3.5625		1.6314	2.4071	2.9405
H6	1.0146	2.0485	2.7158	3.5625	1.6314		2.9405	2.4071
H7	2.0891	1.0931	2.0972	3.1604	2.4071	2.9405		1.7488
H8	2.0891	1.0931	2.0972	3.1604	2.9405	2.4071	1.7488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.390	N1	C2	H7	108.988
N1	C2	H8	108.988	C2	N1	H5	110.471
C2	N1	H6	110.471	C2	C3	N4	177.369
C3	C2	H7	108.425	C3	C2	H8	108.425
H5	N1	H6	107.011	H7	C2	H8	106.240

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3LYPultrafine/6-311G*

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	-0.701
2	C	-0.319
3	C	0.082
4	N	-0.233
5	H	0.325
6	H	0.325
7	H	0.260
8	H	0.260

	x	y	z	Total
	-1.594	1.931	0.000	2.504
CHELPG
AIM
ESP

	x	y	z
x	4.966	-0.993	0.000
y	-0.993	5.358	0.000
z	0.000	0.000	3.748

<r²>	83.048
(<r²>)^1/2	9.113

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)