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	hartrees
Energy at 0K	-207.515284
Energy at 298.15K	-207.518680
HF Energy	-206.789055
Nuclear repulsion energy	102.122659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3895	3690	44.29
2	A	3165	2999	3.90
3	A	3086	2923	19.24
4	A	2352	2228	1.24
5	A	1523	1443	1.98
6	A	1451	1375	48.54
7	A	1410	1336	2.66
8	A	1250	1184	16.87
9	A	1126	1067	89.74
10	A	1008	955	21.34
11	A	908	860	16.98
12	A	584	553	1.05
13	A	396	375	49.61
14	A	314	298	91.85
15	A	220	209	10.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	0.589	0.038
C2	0.824	0.111	-0.006
O3	-1.505	-0.455	-0.112
H4	-0.717	1.150	0.968
H5	-0.736	1.276	-0.795
H6	-1.407	-1.050	0.634
N7	1.917	-0.276	-0.014

	C1	C2	O3	H4	H5	H6	N7
C1		1.4814	1.4048	1.0957	1.0908	1.9309	2.6406
C2	1.4814		2.3997	2.0987	2.1007	2.5950	1.1594
O3	1.4048	2.3997		2.0894	2.0136	0.9592	3.4282
H4	1.0957	2.0987	2.0894		1.7673	2.3296	3.1528
H5	1.0908	2.1007	2.0136	1.7673		2.8106	3.1710
H6	1.9309	2.5950	0.9592	2.3296	2.8106		3.4735
N7	2.6406	1.1594	3.4282	3.1528	3.1710	3.4735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.566	C1	O3	H6	108.044
C2	C1	O3	112.467	C2	C1	H4	108.117
C2	C1	H5	108.553	O3	C1	H4	112.776
O3	C1	H5	106.900	H4	C1	H5	107.855

All results from a given calculation for HOCH₂CN (cyanomethanol)

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

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: QCISD/6-31G(2df,p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)