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	hartrees
Energy at 0K	-188.049888
Energy at 298.15K	-188.054680
HF Energy	-188.049888
Nuclear repulsion energy	103.040502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3392	3.87
2	A'	3070	2961	10.18
3	A'	2340	2257	4.20
4	A'	1650	1592	23.82
5	A'	1439	1388	7.86
6	A'	1337	1290	10.17
7	A'	1121	1082	13.14
8	A'	929	896	82.41
9	A'	837	807	88.09
10	A'	570	550	10.38
11	A'	213	205	11.50
12	A"	3602	3474	8.61
13	A"	3116	3006	2.12
14	A"	1370	1322	0.02
15	A"	1180	1139	0.03
16	A"	885	854	0.01
17	A"	386	373	8.84
18	A"	262	252	48.75

Atom	x (Å)	y (Å)	z (Å)
N1	-1.451	0.726	0.000
C2	0.000	0.826	0.000
C3	0.721	-0.463	0.000
N4	1.247	-1.498	0.000
H5	-1.776	0.214	0.816
H6	-1.776	0.214	-0.816
H7	0.324	1.398	0.881
H8	0.324	1.398	-0.881

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4545	2.4765	3.4973	1.0168	1.0168	2.0921	2.0921
C2	1.4545		1.4768	2.6381	2.0478	2.0478	1.0990	1.0990
C3	2.4765	1.4768		1.1618	2.7127	2.7127	2.0963	2.0963
N4	3.4973	2.6381	1.1618		3.5690	3.5690	3.1648	3.1648
H5	1.0168	2.0478	2.7127	3.5690		1.6324	2.4108	2.9476
H6	1.0168	2.0478	2.7127	3.5690	1.6324		2.9476	2.4108
H7	2.0921	1.0990	2.0963	3.1648	2.4108	2.9476		1.7622
H8	2.0921	1.0990	2.0963	3.1648	2.9476	2.4108	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.311	N1	C2	H7	109.244
N1	C2	H8	109.244	C2	N1	H5	110.669
C2	N1	H6	110.669	C2	C3	N4	177.681
C3	C2	H7	108.049	C3	C2	H8	108.049
H5	N1	H6	106.781	H7	C2	H8	106.591

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3PW91/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	-0.225
2	C	0.834
3	C	-0.057
4	N	-0.262
5	H	-0.013
6	H	-0.013
7	H	-0.132
8	H	-0.132

	x	y	z	Total
	-1.646	2.199	0.000	2.747
CHELPG
AIM
ESP

	x	y	z
x	6.143	-1.185	0.000
y	-1.185	6.566	0.000
z	0.000	0.000	4.665

<r²>	83.256
(<r²>)^1/2	9.124

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)