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	hartrees
Energy at 0K	-187.060687
Energy at 298.15K	-187.065463
HF Energy	-187.060687
Nuclear repulsion energy	103.363720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3407	3370	2.94
2	A'	2977	2944	7.64
3	A'	2302	2277	6.01
4	A'	1582	1564	21.73
5	A'	1358	1343	12.29
6	A'	1286	1271	5.71
7	A'	1136	1123	10.44
8	A'	934	923	59.64
9	A'	838	829	124.66
10	A'	563	557	11.77
11	A'	204	202	8.49
12	A"	3489	3451	8.39
13	A"	3022	2989	0.66
14	A"	1321	1306	0.29
15	A"	1133	1120	0.13
16	A"	853	844	0.31
17	A"	404	400	19.01
18	A"	271	268	42.02

Atom	x (Å)	y (Å)	z (Å)
N1	-1.437	0.709	0.000
C2	0.000	0.830	0.000
C3	0.722	-0.439	0.000
N4	1.221	-1.496	0.000
H5	-1.738	0.163	0.820
H6	-1.738	0.163	-0.820
H7	0.328	1.420	0.884
H8	0.328	1.420	-0.884

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4426	2.4456	3.4538	1.0300	1.0300	2.0989	2.0989
C2	1.4426		1.4603	2.6272	2.0342	2.0342	1.1124	1.1124
C3	2.4456	1.4603		1.1688	2.6620	2.6620	2.0961	2.0961
N4	3.4538	2.6272	1.1688		3.4900	3.4900	3.1754	3.1754
H5	1.0300	2.0342	2.6620	3.4900		1.6405	2.4193	2.9587
H6	1.0300	2.0342	2.6620	3.4900	1.6405		2.9587	2.4193
H7	2.0989	1.1124	2.0961	3.1754	2.4193	2.9587		1.7683
H8	2.0989	1.1124	2.0961	3.1754	2.9587	2.4193	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.806	N1	C2	H7	109.791
N1	C2	H8	109.791	C2	N1	H5	109.583
C2	N1	H6	109.583	C2	C3	N4	175.638
C3	C2	H7	108.369	C3	C2	H8	108.369
H5	N1	H6	105.569	H7	C2	H8	105.270

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: LSDA/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	-0.195
2	C	-0.062
3	C	-0.151
4	N	-0.078
5	H	0.124
6	H	0.124
7	H	0.120
8	H	0.120

	x	y	z	Total
	-1.649	1.965	0.000	2.565
CHELPG
AIM
ESP

	x	y	z
x	5.042	-0.969	0.000
y	-0.969	5.475	0.000
z	0.000	0.000	3.767

<r²>	81.580
(<r²>)^1/2	9.032

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)