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	hartrees
Energy at 0K	-207.414603
Energy at 298.15K	-207.417978
HF Energy	-206.783994
Nuclear repulsion energy	101.362798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3851	3695	40.27
2	A	3152	3024	7.62
3	A	3063	2938	29.78
4	A	2321	2227	2.35
5	A	1496	1435	1.30
6	A	1442	1384	52.00
7	A	1394	1338	4.71
8	A	1238	1188	15.03
9	A	1126	1080	94.96
10	A	998	957	17.49
11	A	903	866	19.58
12	A	576	553	3.01
13	A	396	380	77.16
14	A	311	298	65.05
15	A	212	203	7.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.587	0.589	0.038
C2	0.829	0.114	-0.005
O3	-1.516	-0.459	-0.113
H4	-0.723	1.160	0.977
H5	-0.744	1.283	-0.803
H6	-1.401	-1.054	0.640
N7	1.934	-0.277	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4942	1.4089	1.1076	1.1017	1.9302	2.6656
C2	1.4942		2.4168	2.1136	2.1161	2.5991	1.1716
O3	1.4089	2.4168		2.1066	2.0271	0.9667	3.4559
H4	1.1076	2.1136	2.1066		1.7848	2.3396	3.1789
H5	1.1017	2.1161	2.0271	1.7848		2.8247	3.1975
H6	1.9302	2.5991	0.9667	2.3396	2.8247		3.4861
N7	2.6656	1.1716	3.4559	3.1789	3.1975	3.4861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.493	C1	O3	H6	107.222
C2	C1	O3	112.678	C2	C1	H4	107.730
C2	C1	H5	108.261	O3	C1	H4	113.136
O3	C1	H5	107.060	H4	C1	H5	107.773

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)