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	hartrees
Energy at 0K	-207.726379
Energy at 298.15K	-207.729669
HF Energy	-207.726379
Nuclear repulsion energy	101.334036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3654	3633	30.54	71.63	0.27	0.43
2	A	3022	3005	4.42	97.29	0.37	0.54
3	A	2915	2898	31.72	134.51	0.17	0.30
4	A	2267	2254	0.33	63.67	0.24	0.39
5	A	1401	1393	4.52	15.68	0.64	0.78
6	A	1367	1359	40.11	7.03	0.74	0.85
7	A	1311	1304	2.20	6.50	0.72	0.84
8	A	1176	1169	12.19	5.52	0.57	0.73
9	A	1055	1049	97.58	4.44	0.36	0.53
10	A	946	940	14.70	0.89	0.30	0.47
11	A	882	877	12.63	2.23	0.18	0.31
12	A	566	563	2.91	1.91	0.26	0.41
13	A	386	384	58.01	1.24	0.72	0.84
14	A	298	296	70.92	4.21	0.75	0.85
15	A	203	202	6.31	3.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.578	0.590	0.039
C2	0.825	0.127	-0.007
O3	-1.516	-0.460	-0.110
H4	-0.712	1.179	0.978
H5	-0.746	1.289	-0.807
H6	-1.364	-1.086	0.627
N7	1.924	-0.286	-0.016

	C1	C2	O3	H4	H5	H6	N7
C1		1.4775	1.4163	1.1173	1.1094	1.9425	2.6512
C2	1.4775		2.4155	2.1070	2.1110	2.5812	1.1744
O3	1.4163	2.4155		2.1258	2.0341	0.9784	3.4460
H4	1.1173	2.1070	2.1258		1.7883	2.3836	3.1756
H5	1.1094	2.1110	2.0341	1.7883		2.8418	3.1991
H6	1.9425	2.5812	0.9784	2.3836	2.8418		3.4445
N7	2.6512	1.1744	3.4460	3.1756	3.1991	3.4445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.338	C1	O3	H6	107.004
C2	C1	O3	113.160	C2	C1	H4	107.783
C2	C1	H5	108.540	O3	C1	H4	113.556
O3	C1	H5	106.661	H4	C1	H5	106.859

All results from a given calculation for HOCH₂CN (cyanomethanol)

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

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)