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	hartrees
Energy at 0K	-207.500627
Energy at 298.15K	-207.504024
HF Energy	-206.841254
Nuclear repulsion energy	102.092303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3874	3698	38.52
2	A	3168	3023	4.89
3	A	3085	2945	23.97
4	A	2359	2252	2.41
5	A	1525	1455	2.72
6	A	1457	1391	49.46
7	A	1409	1345	1.73
8	A	1243	1186	15.51
9	A	1110	1060	94.87
10	A	1016	969	21.94
11	A	908	867	22.07
12	A	583	556	4.13
13	A	398	380	101.51
14	A	313	298	59.35
15	A	216	206	9.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.591	0.038
C2	0.826	0.110	-0.006
O3	-1.514	-0.451	-0.109
H4	-0.707	1.144	0.972
H5	-0.730	1.278	-0.791
H6	-1.381	-1.077	0.609
N7	1.915	-0.278	-0.016

	C1	C2	O3	H4	H5	H6	N7
C1		1.4799	1.4114	1.0936	1.0883	1.9391	2.6355
C2	1.4799		2.4083	2.0918	2.0982	2.5807	1.1558
O3	1.4114	2.4083		2.0886	2.0164	0.9618	3.4342
H4	1.0936	2.0918	2.0886		1.7686	2.3487	3.1417
H5	1.0883	2.0982	2.0164	1.7686		2.8155	3.1652
H6	1.9391	2.5807	0.9618	2.3487	2.8155		3.4487
N7	2.6355	1.1558	3.4342	3.1417	3.1652	3.4487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.599	C1	O3	H6	108.096
C2	C1	O3	112.789	C2	C1	H4	107.805
C2	C1	H5	108.612	O3	C1	H4	112.357
O3	C1	H5	106.833	H4	C1	H5	108.305

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: CCSD/TZVP

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: CCSD/TZVP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)