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	hartrees
Energy at 0K	-187.880087
Energy at 298.15K	-187.884793
HF Energy	-187.880087
Nuclear repulsion energy	102.340112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3435	3396	2.22
2	A'	2995	2961	10.08
3	A'	2252	2226	4.57
4	A'	1627	1609	30.75
5	A'	1413	1397	9.44
6	A'	1313	1298	9.12
7	A'	1082	1070	14.56
8	A'	894	883	81.84
9	A'	813	804	115.53
10	A'	547	541	14.95
11	A'	204	201	9.65
12	A"	3528	3488	7.74
13	A"	3039	3004	2.22
14	A"	1341	1326	0.02
15	A"	1154	1141	0.00
16	A"	862	853	0.03
17	A"	383	379	19.98
18	A"	260	257	49.02

Atom	x (Å)	y (Å)	z (Å)
N1	-1.461	0.730	0.000
C2	0.000	0.830	0.000
C3	0.730	-0.459	0.000
N4	1.254	-1.511	0.000
H5	-1.786	0.216	0.824
H6	-1.786	0.216	-0.824
H7	0.321	1.408	0.884
H8	0.321	1.408	-0.884

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4643	2.4930	3.5201	1.0239	1.0239	2.1016	2.1016
C2	1.4643		1.4814	2.6554	2.0606	2.0606	1.1039	1.1039
C3	2.4930	1.4814		1.1749	2.7328	2.7328	2.1059	2.1059
N4	3.5201	2.6554	1.1749		3.5923	3.5923	3.1893	3.1893
H5	1.0239	2.0606	2.7328	3.5923		1.6476	2.4221	2.9627
H6	1.0239	2.0606	2.7328	3.5923	1.6476		2.9627	2.4221
H7	2.1016	1.1039	2.1059	3.1893	2.4221	2.9627		1.7671
H8	2.1016	1.1039	2.1059	3.1893	2.9627	2.4221	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.625	N1	C2	H7	109.033
N1	C2	H8	109.033	C2	N1	H5	110.568
C2	N1	H6	110.568	C2	C3	N4	176.934
C3	C2	H7	108.205	C3	C2	H8	108.205
H5	N1	H6	107.129	H7	C2	H8	106.345

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.553
2	C	-0.348
3	C	0.334
4	N	-0.473
5	H	0.309
6	H	0.309
7	H	0.211
8	H	0.211

	x	y	z	Total
	-1.600	2.054	0.000	2.604
CHELPG
AIM
ESP

	x	y	z
x	5.923	-1.449	0.000
y	-1.449	6.620	0.000
z	0.000	0.000	4.239

<r²>	84.379
(<r²>)^1/2	9.186

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)