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	hartrees
Energy at 0K	-207.494599
Energy at 298.15K	-207.498052
HF Energy	-206.848287
Nuclear repulsion energy	103.163640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4059	3751	71.62
2	A	3239	2993	2.38
3	A	3165	2924	17.92
4	A	2480	2291	0.25
5	A	1568	1449	3.39
6	A	1487	1374	48.23
7	A	1440	1330	5.66
8	A	1281	1184	19.14
9	A	1180	1090	111.71
10	A	1042	962	22.90
11	A	938	867	18.73
12	A	615	569	0.60
13	A	396	366	23.90
14	A	309	285	124.69
15	A	229	212	17.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	0.583	0.038
C2	0.823	0.104	-0.005
O3	-1.495	-0.444	-0.109
H4	-0.706	1.135	0.962
H5	-0.720	1.268	-0.786
H6	-1.409	-1.065	0.602
N7	1.897	-0.272	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4735	1.3906	1.0853	1.0808	1.9339	2.6123
C2	1.4735		2.3842	2.0820	2.0841	2.5910	1.1389
O3	1.3906	2.3842		2.0653	1.9973	0.9483	3.3985
H4	1.0853	2.0820	2.0653		1.7528	2.3377	3.1167
H5	1.0808	2.0841	1.9973	1.7528		2.8004	3.1331
H6	1.9339	2.5910	0.9483	2.3377	2.8004		3.4553
N7	2.6123	1.1389	3.3985	3.1167	3.1331	3.4553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.833	C1	O3	H6	110.115
C2	C1	O3	112.666	C2	C1	H4	107.952
C2	C1	H5	108.377	O3	C1	H4	112.473
O3	C1	H5	107.172	H4	C1	H5	108.036

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: CID/6-311+G(3df,2p)

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: CID/6-311+G(3df,2p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)