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	hartrees
Energy at 0K	-188.175163
Energy at 298.15K	-188.179957
HF Energy	-188.175163
Nuclear repulsion energy	103.360261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3394	4.10
2	A'	3052	2953	9.69
3	A'	2339	2263	4.03
4	A'	1668	1614	23.81
5	A'	1470	1423	6.53
6	A'	1367	1322	9.55
7	A'	1095	1060	14.89
8	A'	915	885	85.61
9	A'	824	797	90.56
10	A'	572	553	9.66
11	A'	218	211	12.12
12	A"	3585	3468	9.72
13	A"	3085	2985	2.33
14	A"	1384	1339	0.00
15	A"	1197	1158	0.03
16	A"	894	865	0.00
17	A"	389	376	5.47
18	A"	256	248	50.85

Atom	x (Å)	y (Å)	z (Å)
N1	-1.453	0.720	0.000
C2	0.000	0.821	0.000
C3	0.723	-0.464	0.000
N4	1.252	-1.486	0.000
H5	-1.785	0.222	0.816
H6	-1.785	0.222	-0.816
H7	0.319	1.390	0.874
H8	0.319	1.390	-0.874

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4569	2.4778	3.4905	1.0120	1.0120	2.0871	2.0871
C2	1.4569		1.4748	2.6250	2.0523	2.0523	1.0908	1.0908
C3	2.4778	1.4748		1.1506	2.7256	2.7256	2.0892	2.0892
N4	3.4905	2.6250	1.1506		3.5785	3.5785	3.1473	3.1473
H5	1.0120	2.0523	2.7256	3.5785		1.6323	2.4077	2.9413
H6	1.0120	2.0523	2.7256	3.5785	1.6323		2.9413	2.4077
H7	2.0871	1.0908	2.0892	3.1473	2.4077	2.9413		1.7484
H8	2.0871	1.0908	2.0892	3.1473	2.9413	2.4077	1.7484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.379	N1	C2	H7	109.175
N1	C2	H8	109.175	C2	N1	H5	111.181
C2	N1	H6	111.181	C2	C3	N4	177.962
C3	C2	H7	108.106	C3	C2	H8	108.106
H5	N1	H6	107.506	H7	C2	H8	106.540

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3LYP/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	-0.440
2	C	0.132
3	C	0.076
4	N	-0.436
5	H	0.083
6	H	0.083
7	H	0.251
8	H	0.251

	x	y	z	Total
	-1.654	2.204	0.000	2.755
CHELPG
AIM
ESP

	x	y	z
x	6.211	-1.153	0.000
y	-1.153	6.555	0.000
z	0.000	0.000	4.731

<r²>	83.158
(<r²>)^1/2	9.119

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)