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	hartrees
Energy at 0K	-188.111898
Energy at 298.15K	-188.116735
HF Energy	-188.111898
Nuclear repulsion energy	103.631844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3394	4.02
2	A'	3084	2942	9.27
3	A'	2380	2271	3.92
4	A'	1682	1605	30.95
5	A'	1466	1399	10.24
6	A'	1375	1312	9.42
7	A'	1127	1075	15.12
8	A'	929	887	89.05
9	A'	833	795	120.05
10	A'	579	553	13.39
11	A'	219	209	12.01
12	A"	3643	3476	8.78
13	A"	3124	2980	2.37
14	A"	1394	1329	0.01
15	A"	1201	1146	0.00
16	A"	898	857	0.00
17	A"	398	380	11.81
18	A"	272	259	53.69

Atom	x (Å)	y (Å)	z (Å)
N1	-1.444	0.724	0.000
C2	0.000	0.818	0.000
C3	0.718	-0.465	0.000
N4	1.244	-1.488	0.000
H5	-1.778	0.230	0.816
H6	-1.778	0.230	-0.816
H7	0.327	1.386	0.873
H8	0.327	1.386	-0.873

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4475	2.4677	3.4812	1.0106	1.0106	2.0829	2.0829
C2	1.4475		1.4705	2.6202	2.0428	2.0428	1.0917	1.0917
C3	2.4677	1.4705		1.1500	2.7164	2.7164	2.0840	2.0840
N4	3.4812	2.6202	1.1500		3.5706	3.5706	3.1407	3.1407
H5	1.0106	2.0428	2.7164	3.5706		1.6326	2.4020	2.9361
H6	1.0106	2.0428	2.7164	3.5706	1.6326		2.9361	2.4020
H7	2.0829	1.0917	2.0840	3.1407	2.4020	2.9361		1.7463
H8	2.0829	1.0917	2.0840	3.1407	2.9361	2.4020	1.7463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.481	N1	C2	H7	109.430
N1	C2	H8	109.430	C2	N1	H5	111.171
C2	N1	H6	111.171	C2	C3	N4	177.996
C3	C2	H7	107.935	C3	C2	H8	107.935
H5	N1	H6	107.753	H7	C2	H8	106.223

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: mPW1PW91/TZVP

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	-0.408
2	C	-0.209
3	C	-0.044
4	N	-0.112
5	H	0.215
6	H	0.215
7	H	0.172
8	H	0.172

	x	y	z	Total
	-1.648	2.089	0.000	2.661
CHELPG
AIM
ESP

	x	y	z
x	5.222	-1.129	0.000
y	-1.129	5.811	0.000
z	0.000	0.000	3.945

<r²>	82.573
(<r²>)^1/2	9.087

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)