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	hartrees
Energy at 0K	-206.024394
Energy at 298.15K	-206.027869
HF Energy	-205.609180
Nuclear repulsion energy	100.692107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3548	3548	3.76
2	A	3152	3152	4.59
3	A	3069	3069	21.58
4	A	2409	2409	2.22
5	A	1586	1586	3.50
6	A	1442	1442	25.63
7	A	1426	1426	1.62
8	A	1284	1284	20.94
9	A	1037	1037	7.66
10	A	1000	1000	73.45
11	A	896	896	29.77
12	A	597	597	2.41
13	A	444	444	50.64
14	A	342	342	130.65
15	A	230	230	6.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.559	0.614	0.037
C2	0.839	0.122	0.003
O3	-1.533	-0.465	-0.116
H4	-0.707	1.190	0.960
H5	-0.727	1.279	-0.813
H6	-1.447	-1.064	0.668
N7	1.923	-0.299	-0.019

	C1	C2	O3	H4	H5	H6	N7
C1		1.4827	1.4616	1.0985	1.0927	2.0008	2.6447
C2	1.4827		2.4465	2.1097	2.1120	2.6603	1.1624
O3	1.4616	2.4465		2.1398	2.0442	0.9899	3.4607
H4	1.0985	2.1097	2.1398		1.7760	2.3904	3.1771
H5	1.0927	2.1120	2.0442	1.7760		2.8642	3.1851
H6	2.0008	2.6603	0.9899	2.3904	2.8642		3.5232
N7	2.6447	1.1624	3.4607	3.1771	3.1851	3.5232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.143	C1	O3	H6	107.850
C2	C1	O3	112.385	C2	C1	H4	108.726
C2	C1	H5	109.245	O3	C1	H4	112.635
O3	C1	H5	105.398	H4	C1	H5	108.298

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP3=FULL/3-21G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HOCH2CN (cyanomethanol)

using model chemistry: MP3=FULL/3-21G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)