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	hartrees
Energy at 0K	-185.618061
Energy at 298.15K	-185.622682
HF Energy	-185.618061
Nuclear repulsion energy	100.865385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3551	3136	8.48
2	A'	3358	2965	0.79
3	A'	2420	2137	13.65
4	A'	1855	1638	8.18
5	A'	1610	1421	4.94
6	A'	1434	1266	6.39
7	A'	1228	1084	19.33
8	A'	982	867	67.88
9	A'	895	790	26.66
10	A'	569	502	10.87
11	A'	206	182	9.17
12	A"	3738	3301	3.00
13	A"	3460	3055	2.94
14	A"	1499	1323	1.35
15	A"	1278	1129	0.71
16	A"	932	823	0.05
17	A"	405	358	17.88
18	A"	278	245	52.12

Atom	x (Å)	y (Å)	z (Å)
N1	-1.499	0.734	0.000
C2	0.000	0.855	0.000
C3	0.742	-0.453	0.000
N4	1.270	-1.521	0.000
H5	-1.730	0.117	0.826
H6	-1.730	0.117	-0.826
H7	0.305	1.431	0.894
H8	0.305	1.431	-0.894

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.5037	2.5357	3.5713	1.0563	1.0563	2.1301	2.1301
C2	1.5037		1.5043	2.6947	2.0540	2.0540	1.1059	1.1059
C3	2.5357	1.5043		1.1915	2.6675	2.6675	2.1310	2.1310
N4	3.5713	2.6947	1.1915		3.5166	3.5166	3.2322	3.2322
H5	1.0563	2.0540	2.6675	3.5166		1.6512	2.4230	2.9702
H6	1.0563	2.0540	2.6675	3.5166	1.6512		2.9702	2.4230
H7	2.1301	1.1059	2.1310	3.2322	2.4230	2.9702		1.7874
H8	2.1301	1.1059	2.1310	3.2322	2.9702	2.4230	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.915	N1	C2	H7	108.457
N1	C2	H8	108.457	C2	N1	H5	105.373
C2	N1	H6	105.373	C2	C3	N4	176.798
C3	C2	H7	108.489	C3	C2	H8	108.489
H5	N1	H6	102.818	H7	C2	H8	107.822

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B1B95/STO-3G

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	-0.358
2	C	-0.079
3	C	0.044
4	N	-0.185
5	H	0.172
6	H	0.172
7	H	0.117
8	H	0.117

	x	y	z	Total
	-0.967	1.085	0.000	1.453
CHELPG
AIM
ESP

	x	y	z
x	2.751	-0.648	0.000
y	-0.648	2.968	0.000
z	0.000	0.000	1.979

<r²>	84.222
(<r²>)^1/2	9.177

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)