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	hartrees
Energy at 0K	-187.962085
Energy at 298.15K	-187.966904
HF Energy	-187.962085
Nuclear repulsion energy	103.700196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3544	3408	4.98
2	A'	3070	2953	8.84
3	A'	2365	2275	4.81
4	A'	1668	1605	25.28
5	A'	1461	1405	7.92
6	A'	1361	1309	9.03
7	A'	1125	1082	14.14
8	A'	934	898	78.92
9	A'	838	806	96.47
10	A'	580	558	9.78
11	A'	218	210	12.27
12	A"	3625	3486	11.86
13	A"	3109	2990	1.47
14	A"	1385	1333	0.01
15	A"	1195	1149	0.05
16	A"	892	857	0.02
17	A"	394	379	5.99
18	A"	260	251	51.52

Atom	x (Å)	y (Å)	z (Å)
N1	-1.445	0.718	0.000
C2	0.000	0.820	0.000
C3	0.719	-0.461	0.000
N4	1.242	-1.485	0.000
H5	-1.771	0.216	0.814
H6	-1.771	0.216	-0.814
H7	0.323	1.389	0.874
H8	0.323	1.389	-0.874

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4481	2.4636	3.4742	1.0110	1.0110	2.0828	2.0828
C2	1.4481		1.4688	2.6181	2.0408	2.0408	1.0919	1.0919
C3	2.4636	1.4688		1.1497	2.7055	2.7055	2.0843	2.0843
N4	3.4742	2.6181	1.1497		3.5545	3.5545	3.1415	3.1415
H5	1.0110	2.0408	2.7055	3.5545		1.6287	2.4011	2.9347
H6	1.0110	2.0408	2.7055	3.5545	1.6287		2.9347	2.4011
H7	2.0828	1.0919	2.0843	3.1415	2.4011	2.9347		1.7480
H8	2.0828	1.0919	2.0843	3.1415	2.9347	2.4011	1.7480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.257	N1	C2	H7	109.368
N1	C2	H8	109.368	C2	N1	H5	110.926
C2	N1	H6	110.926	C2	C3	N4	177.792
C3	C2	H7	108.066	C3	C2	H8	108.066
H5	N1	H6	107.320	H7	C2	H8	106.340

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	-0.432
2	C	0.109
3	C	0.087
4	N	-0.454
5	H	0.089
6	H	0.089
7	H	0.256
8	H	0.256

	x	y	z	Total
	-1.660	2.204	0.000	2.759
CHELPG
AIM
ESP

	x	y	z
x	6.097	-1.123	0.000
y	-1.123	6.471	0.000
z	0.000	0.000	4.663

<r²>	82.426
(<r²>)^1/2	9.079

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)