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	hartrees
Energy at 0K	-188.091911
Energy at 298.15K	-188.096728
HF Energy	-188.091911
Nuclear repulsion energy	103.554368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3387	3.38
2	A'	3059	2941	10.04
3	A'	2350	2259	4.10
4	A'	1666	1602	23.69
5	A'	1460	1404	7.80
6	A'	1358	1306	8.10
7	A'	1117	1074	13.81
8	A'	929	893	96.58
9	A'	841	809	89.06
10	A'	576	554	9.19
11	A'	216	208	11.26
12	A"	3604	3465	7.41
13	A"	3096	2977	2.37
14	A"	1383	1330	0.00
15	A"	1193	1147	0.04
16	A"	891	857	0.03
17	A"	394	379	8.49
18	A"	265	254	48.86

Atom	x (Å)	y (Å)	z (Å)
N1	-1.448	0.719	0.000
C2	0.000	0.822	0.000
C3	0.721	-0.460	0.000
N4	1.243	-1.487	0.000
H5	-1.768	0.208	0.813
H6	-1.768	0.208	-0.813
H7	0.322	1.392	0.874
H8	0.322	1.392	-0.874

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4517	2.4689	3.4796	1.0122	1.0122	2.0859	2.0859
C2	1.4517		1.4709	2.6219	2.0402	2.0402	1.0923	1.0923
C3	2.4689	1.4709		1.1516	2.7020	2.7020	2.0866	2.0866
N4	3.4796	2.6219	1.1516		3.5494	3.5494	3.1462	3.1462
H5	1.0122	2.0402	2.7020	3.5494		1.6268	2.4026	2.9354
H6	1.0122	2.0402	2.7020	3.5494	1.6268		2.9354	2.4026
H7	2.0859	1.0923	2.0866	3.1462	2.4026	2.9354		1.7483
H8	2.0859	1.0923	2.0866	3.1462	2.9354	2.4026	1.7483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.289	N1	C2	H7	109.346
N1	C2	H8	109.346	C2	N1	H5	110.523
C2	N1	H6	110.523	C2	C3	N4	177.617
C3	C2	H7	108.082	C3	C2	H8	108.082
H5	N1	H6	106.942	H7	C2	H8	106.316

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3PW91/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	-0.289
2	C	-0.054
3	C	-0.113
4	N	-0.067
5	H	0.140
6	H	0.140
7	H	0.122
8	H	0.122

	x	y	z	Total
	-1.686	2.155	0.000	2.736
CHELPG
AIM
ESP

	x	y	z
x	5.460	-1.031	0.000
y	-1.031	5.834	0.000
z	0.000	0.000	4.148

<r²>	82.348
(<r²>)^1/2	9.075

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)