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	hartrees
Energy at 0K	-186.884540
Energy at 298.15K	-186.889429
HF Energy	-186.884540
Nuclear repulsion energy	103.078308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3817	3437	8.35
2	A'	3273	2947	24.11
3	A'	2510	2260	3.89
4	A'	1837	1654	44.17
5	A'	1631	1468	12.05
6	A'	1511	1360	8.25
7	A'	1202	1082	40.26
8	A'	947	853	89.16
9	A'	663	597	145.31
10	A'	603	543	254.81
11	A'	252	227	14.89
12	A"	3949	3555	21.17
13	A"	3332	3000	13.36
14	A"	1487	1339	0.30
15	A"	1300	1171	2.41
16	A"	969	872	0.77
17	A"	427	384	3.76
18	A"	275	248	60.59

Atom	x (Å)	y (Å)	z (Å)
N1	-1.445	0.716	0.000
C2	0.000	0.818	0.000
C3	0.720	-0.488	0.000
N4	1.271	-1.501	0.000
H5	-1.874	0.386	0.837
H6	-1.874	0.386	-0.837
H7	0.321	1.373	0.868
H8	0.321	1.373	-0.868

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4488	2.4778	3.5059	0.9960	0.9960	2.0755	2.0755
C2	1.4488		1.4914	2.6440	2.0967	2.0967	1.0800	1.0800
C3	2.4778	1.4914		1.1527	2.8625	2.8625	2.0927	2.0927
N4	3.5059	2.6440	1.1527		3.7618	3.7618	3.1492	3.1492
H5	0.9960	2.0967	2.8625	3.7618		1.6733	2.4068	2.9495
H6	0.9960	2.0967	2.8625	3.7618	1.6733		2.9495	2.4068
H7	2.0755	1.0800	2.0927	3.1492	2.4068	2.9495		1.7369
H8	2.0755	1.0800	2.0927	3.1492	2.9495	2.4068	1.7369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.850	N1	C2	H7	109.452
N1	C2	H8	109.452	C2	N1	H5	116.891
C2	N1	H6	116.891	C2	C3	N4	179.659
C3	C2	H7	107.872	C3	C2	H8	107.872
H5	N1	H6	114.292	H7	C2	H8	107.052

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: HF/SDD

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	-0.723
2	C	-0.234
3	C	-0.070
4	N	-0.092
5	H	0.327
6	H	0.327
7	H	0.233
8	H	0.233

	x	y	z	Total
	-1.914	2.413	0.000	3.080
CHELPG
AIM
ESP

	x	y	z
x	4.258	-0.984	0.000
y	-0.984	4.665	0.000
z	0.000	0.000	3.331

<r²>	84.555
(<r²>)^1/2	9.195

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)