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	hartrees
Energy at 0K	-207.090305
Energy at 298.15K	-207.093509
HF Energy	-206.660358
Nuclear repulsion energy	99.625438

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	3634	3477	20.25	76.95	0.29	0.45
2	A	3172	3035	5.02	74.18	0.46	0.63
3	A	3074	2941	23.71	100.61	0.15	0.26
4	A	2101	2011	12.75	19.97	0.27	0.43
5	A	1564	1497	2.94	17.51	0.68	0.81
6	A	1426	1364	18.52	9.85	0.73	0.85
7	A	1386	1326	7.47	10.96	0.75	0.86
8	A	1234	1181	21.28	4.73	0.72	0.83
9	A	1011	967	0.34	4.77	0.39	0.56
10	A	975	932	96.04	4.09	0.40	0.57
11	A	888	849	32.98	4.88	0.08	0.14
12	A	543	519	5.62	1.75	0.27	0.42
13	A	378	362	159.58	2.67	0.74	0.85
14	A	268	257	50.38	7.02	0.75	0.86
15	A	184	176	5.65	4.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	0.620	0.036
C2	0.838	0.140	0.001
O3	-1.535	-0.476	-0.115
H4	-0.743	1.184	0.965
H5	-0.765	1.280	-0.814
H6	-1.486	-1.081	0.655
N7	1.953	-0.305	-0.016

	C1	C2	O3	H4	H5	H6	N7
C1		1.4872	1.4686	1.0999	1.0934	2.0294	2.6872
C2	1.4872		2.4542	2.1254	2.1285	2.7053	1.2009
O3	1.4686	2.4542		2.1324	2.0404	0.9811	3.4937
H4	1.0999	2.1254	2.1324		1.7812	2.4038	3.2321
H5	1.0934	2.1285	2.0404	1.7812		2.8727	3.2456
H6	2.0294	2.7053	0.9811	2.4038	2.8727		3.5886
N7	2.6872	1.2009	3.4937	3.2321	3.2456	3.5886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.038	C1	O3	H6	110.283
C2	C1	O3	112.255	C2	C1	H4	109.568
C2	C1	H5	110.198	O3	C1	H4	111.438
O3	C1	H5	104.620	H4	C1	H5	108.611

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)