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	hartrees
Energy at 0K	-207.117995
Energy at 298.15K	-207.121242
HF Energy	-206.694475
Nuclear repulsion energy	98.733643

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	3653	3526	22.04	72.62	0.27	0.42
2	A	3179	3068	7.13	63.58	0.46	0.63
3	A	3073	2966	34.42	111.89	0.09	0.17
4	A	2046	1975	15.87	24.20	0.20	0.33
5	A	1529	1476	5.05	11.43	0.72	0.84
6	A	1417	1368	20.52	7.46	0.74	0.85
7	A	1355	1308	7.32	10.23	0.74	0.85
8	A	1221	1179	24.24	3.91	0.73	0.84
9	A	1007	972	1.35	3.93	0.39	0.56
10	A	965	931	105.53	6.60	0.37	0.54
11	A	872	842	34.30	6.74	0.08	0.14
12	A	547	528	3.24	2.87	0.20	0.34
13	A	366	354	126.51	1.97	0.74	0.85
14	A	293	283	95.26	7.90	0.75	0.86
15	A	209	202	6.89	5.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.622	0.038
C2	0.843	0.119	0.001
O3	-1.564	-0.465	-0.113
H4	-0.731	1.183	0.975
H5	-0.754	1.280	-0.821
H6	-1.505	-1.107	0.633
N7	1.982	-0.297	-0.017

	C1	C2	O3	H4	H5	H6	N7
C1		1.5013	1.4804	1.1036	1.0971	2.0534	2.7141
C2	1.5013		2.4791	2.1349	2.1387	2.7227	1.2128
O3	1.4804	2.4791		2.1434	2.0503	0.9855	3.5508
H4	1.1036	2.1349	2.1434		1.7988	2.4410	3.2455
H5	1.0971	2.1387	2.0503	1.7988		2.8940	3.2590
H6	2.0534	2.7227	0.9855	2.4410	2.8940		3.6376
N7	2.7141	1.2128	3.5508	3.2455	3.2590	3.6376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	179.241	C1	O3	H6	111.162
C2	C1	O3	112.492	C2	C1	H4	109.130
C2	C1	H5	109.811	O3	C1	H4	111.253
O3	C1	H5	104.413	H4	C1	H5	109.640

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2/SDD

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/SDD

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)