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	hartrees
Energy at 0K	-188.175255
Energy at 298.15K	-188.180038
HF Energy	-188.175255
Nuclear repulsion energy	103.216104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3361	2.91
2	A'	3054	2947	9.99
3	A'	2312	2231	3.77
4	A'	1672	1614	21.66
5	A'	1476	1425	5.86
6	A'	1358	1310	10.03
7	A'	1095	1057	14.92
8	A'	918	886	96.53
9	A'	836	806	67.37
10	A'	566	546	9.60
11	A'	213	206	11.23
12	A"	3560	3436	6.32
13	A"	3091	2984	2.73
14	A"	1385	1337	0.03
15	A"	1192	1150	0.01
16	A"	887	856	0.03
17	A"	388	374	7.42
18	A"	256	248	48.95

Atom	x (Å)	y (Å)	z (Å)
N1	-1.457	0.714	0.000
C2	0.000	0.827	0.000
C3	0.727	-0.457	0.000
N4	1.250	-1.487	0.000
H5	-1.770	0.197	0.815
H6	-1.770	0.197	-0.815
H7	0.312	1.397	0.877
H8	0.312	1.397	-0.877

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4610	2.4774	3.4886	1.0148	1.0148	2.0894	2.0894
C2	1.4610		1.4755	2.6302	2.0484	2.0484	1.0918	1.0918
C3	2.4774	1.4755		1.1553	2.7069	2.7069	2.0925	2.0925
N4	3.4886	2.6302	1.1553		3.5530	3.5530	3.1569	3.1569
H5	1.0148	2.0484	2.7069	3.5530		1.6298	2.4046	2.9398
H6	1.0148	2.0484	2.7069	3.5530	1.6298		2.9398	2.4046
H7	2.0894	1.0918	2.0925	3.1569	2.4046	2.9398		1.7549
H8	2.0894	1.0918	2.0925	3.1569	2.9398	2.4046	1.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.055	N1	C2	H7	109.004
N1	C2	H8	109.004	C2	N1	H5	110.357
C2	N1	H6	110.357	C2	C3	N4	177.449
C3	C2	H7	108.260	C3	C2	H8	108.260
H5	N1	H6	106.833	H7	C2	H8	106.962

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: TPSSh/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	-0.417
2	C	0.383
3	C	0.192
4	N	-0.547
5	H	0.064
6	H	0.064
7	H	0.130
8	H	0.130

	x	y	z	Total
	-1.630	2.172	0.000	2.716
CHELPG
AIM
ESP

	x	y	z
x	6.274	-1.190	0.000
y	-1.190	6.599	0.000
z	0.000	0.000	4.727

<r²>	82.978
(<r²>)^1/2	9.109

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)