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	hartrees
Energy at 0K	-207.443247
Energy at 298.15K	-207.446591
HF Energy	-206.782818
Nuclear repulsion energy	101.210539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3825	3684
2	A	3141	3026
3	A	3049	2937
4	A	2276	2192
5	A	1486	1432
6	A	1434	1381
7	A	1383	1332
8	A	1230	1185
9	A	1108	1067
10	A	989	953
11	A	895	862
12	A	568	547
13	A	393	378
14	A	305	294
15	A	206	198

Atom	x (Å)	y (Å)	z (Å)
C1	-0.588	0.591	0.038
C2	0.828	0.119	-0.006
O3	-1.516	-0.462	-0.112
H4	-0.725	1.163	0.977
H5	-0.748	1.284	-0.804
H6	-1.390	-1.057	0.641
N7	1.936	-0.279	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4937	1.4118	1.1082	1.1022	1.9294	2.6701
C2	1.4937		2.4175	2.1141	2.1170	2.5923	1.1767
O3	1.4118	2.4175		2.1100	2.0295	0.9680	3.4582
H4	1.1082	2.1141	2.1100		1.7856	2.3409	3.1848
H5	1.1022	2.1170	2.0295	1.7856		2.8251	3.2045
H6	1.9294	2.5923	0.9680	2.3409	2.8251		3.4782
N7	2.6701	1.1767	3.4582	3.1848	3.2045	3.4782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.252	C1	O3	H6	106.854
C2	C1	O3	112.589	C2	C1	H4	107.766
C2	C1	H5	108.334	O3	C1	H4	113.165
O3	C1	H5	107.019	H4	C1	H5	107.769

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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(T)=FULL/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)