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	hartrees
Energy at 0K	-187.874509
Energy at 298.15K	-187.879276
HF Energy	-187.874509
Nuclear repulsion energy	102.416757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3379	3359	0.29
2	A'	2981	2964	11.57
3	A'	2256	2243	3.69
4	A'	1607	1598	16.06
5	A'	1383	1375	7.53
6	A'	1297	1289	9.04
7	A'	1099	1093	12.78
8	A'	920	915	100.89
9	A'	844	839	57.57
10	A'	554	551	9.66
11	A'	205	203	7.86
12	A"	3457	3437	1.86
13	A"	3025	3007	3.38
14	A"	1340	1332	0.28
15	A"	1148	1142	0.07
16	A"	862	857	0.02
17	A"	399	396	18.57
18	A"	271	269	37.32

Atom	x (Å)	y (Å)	z (Å)
N1	-1.461	0.722	0.000
C2	0.000	0.837	0.000
C3	0.732	-0.448	0.000
N4	1.240	-1.508	0.000
H5	-1.748	0.161	0.816
H6	-1.748	0.161	-0.816
H7	0.322	1.422	0.887
H8	0.322	1.422	-0.887

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4653	2.4857	3.5027	1.0310	1.0310	2.1110	2.1110
C2	1.4653		1.4791	2.6529	2.0438	2.0438	1.1105	1.1105
C3	2.4857	1.4791		1.1754	2.6806	2.6806	2.1100	2.1100
N4	3.5027	2.6529	1.1754		3.5181	3.5181	3.1961	3.1961
H5	1.0310	2.0438	2.6806	3.5181		1.6315	2.4250	2.9624
H6	1.0310	2.0438	2.6806	3.5181	1.6315		2.9624	2.4250
H7	2.1110	1.1105	2.1100	3.1961	2.4250	2.9624		1.7745
H8	2.1110	1.1105	2.1100	3.1961	2.9624	2.4250	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.172	N1	C2	H7	109.310
N1	C2	H8	109.310	C2	N1	H5	108.670
C2	N1	H6	108.670	C2	C3	N4	175.929
C3	C2	H7	108.295	C3	C2	H8	108.295
H5	N1	H6	104.602	H7	C2	H8	106.068

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: PBEPBEultrafine/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	-0.161
2	C	0.038
3	C	-0.114
4	N	-0.119
5	H	0.095
6	H	0.095
7	H	0.084
8	H	0.084

	x	y	z	Total
	-1.593	1.911	0.000	2.488
CHELPG
AIM
ESP

	x	y	z
x	5.123	-1.017	0.000
y	-1.017	5.515	0.000
z	0.000	0.000	3.782

<r²>	83.082
(<r²>)^1/2	9.115

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)