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	hartrees
Energy at 0K	-207.611726
Energy at 298.15K	-207.615018
HF Energy	-206.847482
Nuclear repulsion energy	101.913313

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	3830	3650	57.35	60.88	0.14	0.24
2	A	3165	3016	1.15	63.65	0.43	0.60
3	A	3086	2940	16.60	119.40	0.08	0.15
4	A	2190	2087	5.81	52.52	0.14	0.24
5	A	1510	1439	3.29	6.67	0.64	0.78
6	A	1417	1351	35.38	2.30	0.72	0.84
7	A	1373	1308	2.74	2.43	0.56	0.72
8	A	1232	1174	16.63	2.55	0.26	0.42
9	A	1087	1036	98.52	6.55	0.23	0.37
10	A	994	947	21.70	0.57	0.13	0.24
11	A	908	865	15.55	4.45	0.06	0.11
12	A	573	546	1.45	1.56	0.11	0.20
13	A	359	342	37.87	0.47	0.74	0.85
14	A	284	270	93.95	1.33	0.75	0.86
15	A	205	195	13.02	2.16	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.594	0.038
C2	0.819	0.120	-0.006
O3	-1.507	-0.457	-0.109
H4	-0.719	1.149	0.967
H5	-0.740	1.274	-0.793
H6	-1.379	-1.082	0.613
N7	1.918	-0.282	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4711	1.4141	1.0918	1.0873	1.9467	2.6413
C2	1.4711		2.3988	2.0909	2.0931	2.5805	1.1705
O3	1.4141	2.3988		2.0882	2.0137	0.9636	3.4311
H4	1.0918	2.0909	2.0882		1.7652	2.3538	3.1573
H5	1.0873	2.0931	2.0137	1.7652		2.8176	3.1766
H6	1.9467	2.5805	0.9636	2.3538	2.8176		3.4507
N7	2.6413	1.1705	3.4311	3.1573	3.1766	3.4507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.196	C1	O3	H6	108.427
C2	C1	O3	112.471	C2	C1	H4	108.431
C2	C1	H5	108.867	O3	C1	H4	112.241
O3	C1	H5	106.490	H4	C1	H5	108.202

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2/aug-cc-pVTZ

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: MP2/aug-cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)