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	hartrees
Energy at 0K	-187.024905
Energy at 298.15K	-187.029923
HF Energy	-187.024905
Nuclear repulsion energy	104.267173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3742	3392	6.46
2	A'	3219	2917	13.75
3	A'	2580	2339	6.09
4	A'	1804	1635	28.38
5	A'	1601	1451	4.72
6	A'	1493	1353	19.80
7	A'	1188	1077	17.94
8	A'	989	897	171.40
9	A'	882	799	53.39
10	A'	627	569	9.96
11	A'	245	222	16.90
12	A"	3824	3466	12.77
13	A"	3258	2953	6.39
14	A"	1500	1359	0.04
15	A"	1295	1174	0.00
16	A"	969	879	0.01
17	A"	431	391	2.71
18	A"	289	262	59.95

Atom	x (Å)	y (Å)	z (Å)
N1	-1.439	0.721	0.000
C2	0.000	0.821	0.000
C3	0.714	-0.479	0.000
N4	1.240	-1.475	0.000
H5	-1.774	0.240	0.807
H6	-1.774	0.240	-0.807
H7	0.327	1.373	0.870
H8	0.327	1.373	-0.870

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4421	2.4646	3.4644	0.9972	0.9972	2.0731	2.0731
C2	1.4421		1.4836	2.6104	2.0338	2.0338	1.0804	1.0804
C3	2.4646	1.4836		1.1268	2.7129	2.7129	2.0823	2.0823
N4	3.4644	2.6104	1.1268		3.5614	3.5614	3.1150	3.1150
H5	0.9972	2.0338	2.7129	3.5614		1.6131	2.3878	2.9167
H6	0.9972	2.0338	2.7129	3.5614	1.6131		2.9167	2.3878
H7	2.0731	1.0804	2.0823	3.1150	2.3878	2.9167		1.7395
H8	2.0731	1.0804	2.0823	3.1150	2.9167	2.3878	1.7395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.781	N1	C2	H7	109.710
N1	C2	H8	109.710	C2	N1	H5	111.678
C2	N1	H6	111.678	C2	C3	N4	179.088
C3	C2	H7	107.565	C3	C2	H8	107.565
H5	N1	H6	107.960	H7	C2	H8	107.220

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: HF/Def2TZVPP

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	-0.377
2	C	0.216
3	C	-0.187
4	N	-0.134
5	H	0.148
6	H	0.148
7	H	0.093
8	H	0.093

	x	y	z	Total
	-1.758	2.327	0.000	2.916
CHELPG
AIM
ESP

	x	y	z
x	5.094	-0.924	0.000
y	-0.924	5.528	0.000
z	0.000	0.000	4.018

<r²>	82.230
(<r²>)^1/2	9.068

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)