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	hartrees
Energy at 0K	-206.031146
Energy at 298.15K	-206.034594
HF Energy	-205.604338
Nuclear repulsion energy	99.984787

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	3511	3328	6.92	75.19	0.30	0.46
2	A	3170	3006	4.74	72.53	0.43	0.61
3	A	3079	2919	23.57	87.64	0.18	0.31
4	A	2140	2029	15.17	15.94	0.27	0.42
5	A	1592	1509	2.64	19.60	0.69	0.82
6	A	1438	1363	17.61	11.39	0.74	0.85
7	A	1419	1345	4.90	11.48	0.75	0.85
8	A	1282	1216	21.98	5.26	0.70	0.82
9	A	1027	974	0.31	5.06	0.40	0.57
10	A	983	932	84.86	2.99	0.33	0.50
11	A	878	832	24.82	2.80	0.11	0.19
12	A	585	554	2.35	1.95	0.26	0.41
13	A	441	418	67.81	1.63	0.73	0.84
14	A	343	325	109.68	8.34	0.75	0.86
15	A	224	213	6.11	3.81	0.75	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.564	0.616	0.037
C2	0.836	0.129	0.003
O3	-1.541	-0.470	-0.116
H4	-0.716	1.193	0.958
H5	-0.738	1.276	-0.815
H6	-1.449	-1.063	0.676
N7	1.943	-0.301	-0.019

	C1	C2	O3	H4	H5	H6	N7
C1		1.4829	1.4683	1.0978	1.0915	2.0020	2.6699
C2	1.4829		2.4542	2.1104	2.1129	2.6634	1.1874
O3	1.4683	2.4542		2.1446	2.0444	0.9933	3.4890
H4	1.0978	2.1104	2.1446		1.7749	2.3886	3.2027
H5	1.0915	2.1129	2.0444	1.7749		2.8627	3.2108
H6	2.0020	2.6634	0.9933	2.3886	2.8627		3.5448
N7	2.6699	1.1874	3.4890	3.2027	3.2108	3.5448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.916	C1	O3	H6	107.260
C2	C1	O3	112.526	C2	C1	H4	108.810
C2	C1	H5	109.370	O3	C1	H4	112.590
O3	C1	H5	105.050	H4	C1	H5	108.332

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2=FULL/3-21G*

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=FULL/3-21G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)