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	hartrees
Energy at 0K	-207.571325
Energy at 298.15K	-207.574728
HF Energy	-206.841438
Nuclear repulsion energy	102.158001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3877	3673	38.85
2	A	3168	3001	4.75
3	A	3085	2923	23.75
4	A	2363	2239	2.31
5	A	1526	1446	2.81
6	A	1458	1381	48.80
7	A	1410	1336	1.81
8	A	1244	1178	15.77
9	A	1112	1054	95.13
10	A	1016	963	21.94
11	A	910	862	21.92
12	A	585	554	4.00
13	A	399	378	99.24
14	A	315	298	62.07
15	A	217	206	9.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	0.590	0.038
C2	0.826	0.110	-0.006
O3	-1.513	-0.450	-0.109
H4	-0.706	1.143	0.971
H5	-0.729	1.277	-0.790
H6	-1.382	-1.076	0.609
N7	1.914	-0.277	-0.016

	C1	C2	O3	H4	H5	H6	N7
C1		1.4788	1.4104	1.0929	1.0876	1.9386	2.6335
C2	1.4788		2.4069	2.0904	2.0967	2.5806	1.1549
O3	1.4104	2.4069		2.0872	2.0151	0.9616	3.4322
H4	1.0929	2.0904	2.0872		1.7672	2.3474	3.1394
H5	1.0876	2.0967	2.0151	1.7672		2.8144	3.1628
H6	1.9386	2.5806	0.9616	2.3474	2.8144		3.4485
N7	2.6335	1.1549	3.4322	3.1394	3.1628	3.4485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.613	C1	O3	H6	108.138
C2	C1	O3	112.807	C2	C1	H4	107.805
C2	C1	H5	108.612	O3	C1	H4	112.357
O3	C1	H5	106.839	H4	C1	H5	108.280

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: CCSD=FULL/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=FULL/TZVP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)