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	hartrees
Energy at 0K	-207.601507
Energy at 298.15K	-207.604833
HF Energy	-206.853401
Nuclear repulsion energy	101.999449

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	3854	3667	56.96	55.49	0.19	0.32
2	A	3173	3019	1.80	66.65	0.44	0.61
3	A	3092	2942	18.19	116.24	0.09	0.17
4	A	2202	2095	6.63	41.86	0.19	0.32
5	A	1509	1436	3.00	7.80	0.65	0.79
6	A	1426	1357	38.04	3.31	0.75	0.86
7	A	1384	1317	2.23	3.14	0.74	0.85
8	A	1240	1180	16.16	2.50	0.44	0.61
9	A	1095	1041	97.67	5.46	0.28	0.44
10	A	1000	951	21.84	0.45	0.25	0.40
11	A	910	866	16.29	3.32	0.09	0.16
12	A	579	551	1.87	1.66	0.17	0.30
13	A	371	353	49.81	0.71	0.71	0.83
14	A	295	281	89.05	2.49	0.75	0.85
15	A	211	200	11.11	3.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	0.593	0.038
C2	0.819	0.119	-0.006
O3	-1.507	-0.456	-0.109
H4	-0.717	1.149	0.966
H5	-0.738	1.273	-0.793
H6	-1.375	-1.079	0.612
N7	1.917	-0.280	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4716	1.4115	1.0912	1.0864	1.9400	2.6407
C2	1.4716		2.3981	2.0891	2.0915	2.5744	1.1694
O3	1.4115	2.3981		2.0872	2.0123	0.9614	3.4305
H4	1.0912	2.0891	2.0872		1.7627	2.3500	3.1542
H5	1.0864	2.0915	2.0123	1.7627		2.8122	3.1735
H6	1.9400	2.5744	0.9614	2.3500	2.8122		3.4453
N7	2.6407	1.1694	3.4305	3.1542	3.1735	3.4453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.256	C1	O3	H6	108.186
C2	C1	O3	112.547	C2	C1	H4	108.290
C2	C1	H5	108.763	O3	C1	H4	112.391
O3	C1	H5	106.610	H4	C1	H5	108.091

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)