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	hartrees
Energy at 0K	-188.024213
Energy at 298.15K	-188.029060
HF Energy	-188.024213
Nuclear repulsion energy	103.640252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3553	3403	3.11
2	A'	3086	2955	10.00
3	A'	2385	2284	3.27
4	A'	1672	1601	22.99
5	A'	1463	1401	6.76
6	A'	1360	1302	10.39
7	A'	1139	1091	11.65
8	A'	944	905	106.78
9	A'	856	820	79.56
10	A'	582	557	7.94
11	A'	219	210	12.33
12	A"	3637	3484	7.59
13	A"	3131	2998	2.67
14	A"	1389	1330	0.01
15	A"	1192	1142	0.07
16	A"	894	856	0.05
17	A"	408	391	7.01
18	A"	272	261	51.95

Atom	x (Å)	y (Å)	z (Å)
N1	-1.445	0.721	0.000
C2	0.000	0.823	0.000
C3	0.718	-0.460	0.000
N4	1.239	-1.488	0.000
H5	-1.754	0.200	0.811
H6	-1.754	0.200	-0.811
H7	0.322	1.393	0.874
H8	0.322	1.393	-0.874

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4488	2.4641	3.4764	1.0117	1.0117	2.0832	2.0832
C2	1.4488		1.4701	2.6226	2.0306	2.0306	1.0923	1.0923
C3	2.4641	1.4701		1.1530	2.6841	2.6841	2.0869	2.0869
N4	3.4764	2.6226	1.1530		3.5313	3.5313	3.1478	3.1478
H5	1.0117	2.0306	2.6841	3.5313		1.6212	2.3957	2.9282
H6	1.0117	2.0306	2.6841	3.5313	1.6212		2.9282	2.3957
H7	2.0832	1.0923	2.0869	3.1478	2.3957	2.9282		1.7486
H8	2.0832	1.0923	2.0869	3.1478	2.9282	2.3957	1.7486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.164	N1	C2	H7	109.330
N1	C2	H8	109.330	C2	N1	H5	109.960
C2	N1	H6	109.960	C2	C3	N4	177.674
C3	C2	H7	108.156	C3	C2	H8	108.156
H5	N1	H6	106.491	H7	C2	H8	106.337

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B1B95/6-31G(2df,p)

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	-0.530
2	C	-0.271
3	C	0.242
4	N	-0.315
5	H	0.262
6	H	0.262
7	H	0.175
8	H	0.175

	x	y	z	Total
	-1.634	2.039	0.000	2.613
CHELPG
AIM
ESP

	x	y	z
x	4.939	-0.927	0.000
y	-0.927	5.305	0.000
z	0.000	0.000	3.803

<r²>	81.864
(<r²>)^1/2	9.048

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)