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	hartrees
Energy at 0K	-188.131746
Energy at 298.15K	-188.136516
HF Energy	-188.131746
Nuclear repulsion energy	102.718362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3464	3350	2.22
2	A'	3063	2963	12.03
3	A'	2304	2228	3.58
4	A'	1656	1602	20.49
5	A'	1459	1411	5.65
6	A'	1338	1294	11.42
7	A'	1101	1065	13.13
8	A'	923	893	98.50
9	A'	839	812	62.12
10	A'	560	542	10.38
11	A'	209	202	10.71
12	A"	3545	3429	3.87
13	A"	3108	3006	3.97
14	A"	1375	1330	0.07
15	A"	1181	1142	0.01
16	A"	884	856	0.07
17	A"	383	371	10.03
18	A"	258	249	46.43

Atom	x (Å)	y (Å)	z (Å)
N1	-1.460	0.719	0.000
C2	0.000	0.833	0.000
C3	0.729	-0.457	0.000
N4	1.252	-1.498	0.000
H5	-1.771	0.192	0.817
H6	-1.771	0.192	-0.817
H7	0.313	1.405	0.884
H8	0.313	1.405	-0.884

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4644	2.4842	3.5030	1.0201	1.0201	2.0962	2.0962
C2	1.4644		1.4815	2.6467	2.0525	2.0525	1.0982	1.0982
C3	2.4842	1.4815		1.1660	2.7081	2.7081	2.1023	2.1023
N4	3.5030	2.6467	1.1660		3.5584	3.5584	3.1770	3.1770
H5	1.0201	2.0525	2.7081	3.5584		1.6331	2.4114	2.9500
H6	1.0201	2.0525	2.7081	3.5584	1.6331		2.9500	2.4114
H7	2.0962	1.0982	2.1023	3.1770	2.4114	2.9500		1.7681
H8	2.0962	1.0982	2.1023	3.1770	2.9500	2.4114	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.976	N1	C2	H7	108.936
N1	C2	H8	108.936	C2	N1	H5	110.122
C2	N1	H6	110.122	C2	C3	N4	177.219
C3	C2	H7	108.249	C3	C2	H8	108.249
H5	N1	H6	106.353	H7	C2	H8	107.225

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: TPSSh/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	-0.257
2	C	0.848
3	C	-0.045
4	N	-0.288
5	H	0.002
6	H	0.002
7	H	-0.131
8	H	-0.131

	x	y	z	Total
	-1.604	2.170	0.000	2.699
CHELPG
AIM
ESP

	x	y	z
x	6.303	-1.238	0.000
y	-1.238	6.691	0.000
z	0.000	0.000	4.734

<r²>	83.586
(<r²>)^1/2	9.143

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)