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	hartrees
Energy at 0K	-188.073931
Energy at 298.15K	-188.078743
HF Energy	-188.073931
Nuclear repulsion energy	103.222329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3541	3394	4.22
2	A'	3089	2960	9.96
3	A'	2363	2264	4.45
4	A'	1659	1590	24.52
5	A'	1447	1387	7.89
6	A'	1346	1289	10.70
7	A'	1133	1086	13.28
8	A'	938	899	83.95
9	A'	843	808	88.85
10	A'	575	551	10.39
11	A'	215	206	11.96
12	A"	3627	3476	9.41
13	A"	3136	3005	2.01
14	A"	1379	1321	0.02
15	A"	1187	1138	0.03
16	A"	890	853	0.01
17	A"	389	373	8.35
18	A"	264	253	49.83

Atom	x (Å)	y (Å)	z (Å)
N1	-1.448	0.726	0.000
C2	0.000	0.825	0.000
C3	0.719	-0.463	0.000
N4	1.245	-1.496	0.000
H5	-1.772	0.215	0.815
H6	-1.772	0.215	-0.815
H7	0.324	1.395	0.880
H8	0.324	1.395	-0.880

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4513	2.4717	3.4910	1.0150	1.0150	2.0888	2.0888
C2	1.4513		1.4751	2.6340	2.0440	2.0440	1.0973	1.0973
C3	2.4717	1.4751		1.1594	2.7080	2.7080	2.0931	2.0931
N4	3.4910	2.6340	1.1594		3.5634	3.5634	3.1592	3.1592
H5	1.0150	2.0440	2.7080	3.5634		1.6301	2.4068	2.9430
H6	1.0150	2.0440	2.7080	3.5634	1.6301		2.9430	2.4068
H7	2.0888	1.0973	2.0931	3.1592	2.4068	2.9430		1.7598
H8	2.0888	1.0973	2.0931	3.1592	2.9430	2.4068	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.260	N1	C2	H7	109.296
N1	C2	H8	109.296	C2	N1	H5	110.701
C2	N1	H6	110.701	C2	C3	N4	177.755
C3	C2	H7	108.013	C3	C2	H8	108.013
H5	N1	H6	106.843	H7	C2	H8	106.613

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: mPW1PW91/aug-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	-0.258
2	C	0.800
3	C	-0.030
4	N	-0.295
5	H	0.001
6	H	0.001
7	H	-0.109
8	H	-0.109

	x	y	z	Total
	-1.644	2.205	0.000	2.750
CHELPG
AIM
ESP

	x	y	z
x	6.079	-1.163	0.000
y	-1.163	6.507	0.000
z	0.000	0.000	4.635

<r²>	83.028
(<r²>)^1/2	9.112

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)