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	hartrees
Energy at 0K	-186.976592
Energy at 298.15K	-186.981607
HF Energy	-186.976592
Nuclear repulsion energy	103.778782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3402	6.02
2	A'	3230	2941	13.96
3	A'	2574	2344	6.97
4	A'	1789	1629	28.30
5	A'	1580	1439	4.89
6	A'	1473	1341	21.37
7	A'	1193	1086	16.83
8	A'	997	908	164.38
9	A'	887	808	45.27
10	A'	621	565	9.85
11	A'	241	219	17.11
12	A"	3821	3479	12.38
13	A"	3276	2983	5.99
14	A"	1489	1356	0.01
15	A"	1286	1171	0.00
16	A"	963	877	0.02
17	A"	426	387	3.34
18	A"	289	263	59.67

Atom	x (Å)	y (Å)	z (Å)
N1	-1.442	0.729	0.000
C2	0.000	0.825	0.000
C3	0.716	-0.480	0.000
N4	1.242	-1.488	0.000
H5	-1.777	0.242	0.809
H6	-1.777	0.242	-0.809
H7	0.327	1.380	0.876
H8	0.327	1.380	-0.876

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4450	2.4730	3.4808	1.0022	1.0022	2.0785	2.0785
C2	1.4450		1.4887	2.6256	2.0377	2.0377	1.0873	1.0873
C3	2.4730	1.4887		1.1371	2.7181	2.7181	2.0925	2.0925
N4	3.4808	2.6256	1.1371		3.5720	3.5720	3.1355	3.1355
H5	1.0022	2.0377	2.7181	3.5720		1.6189	2.3930	2.9261
H6	1.0022	2.0377	2.7181	3.5720	1.6189		2.9261	2.3930
H7	2.0785	1.0873	2.0925	3.1355	2.3930	2.9261		1.7518
H8	2.0785	1.0873	2.0925	3.1355	2.9261	2.3930	1.7518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.903	N1	C2	H7	109.529
N1	C2	H8	109.529	C2	N1	H5	111.464
C2	N1	H6	111.464	C2	C3	N4	178.828
C3	C2	H7	107.631	C3	C2	H8	107.631
H5	N1	H6	107.728	H7	C2	H8	107.340

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: HF/aug-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	-0.398
2	C	0.903
3	C	-0.155
4	N	-0.303
5	H	0.011
6	H	0.011
7	H	-0.035
8	H	-0.035

	x	y	z	Total
	-1.724	2.346	0.000	2.912
CHELPG
AIM
ESP

	x	y	z
x	5.531	-0.968	0.000
y	-0.968	5.948	0.000
z	0.000	0.000	4.376

<r²>	82.897
(<r²>)^1/2	9.105

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)