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	hartrees
Energy at 0K	-207.676249
Energy at 298.15K	-207.679577
HF Energy	-206.854050
Nuclear repulsion energy	102.173307

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	3853	3853	57.46	55.29	0.19	0.32
2	A	3172	3172	1.68	66.35	0.44	0.61
3	A	3091	3091	17.90	115.30	0.09	0.17
4	A	2212	2212	6.23	42.01	0.19	0.32
5	A	1510	1510	3.19	7.71	0.65	0.79
6	A	1428	1428	36.90	3.24	0.75	0.86
7	A	1387	1387	2.55	3.20	0.74	0.85
8	A	1243	1243	16.72	2.43	0.43	0.61
9	A	1098	1098	97.70	5.39	0.28	0.44
10	A	1001	1001	21.80	0.47	0.24	0.39
11	A	912	912	16.27	3.27	0.09	0.16
12	A	580	580	1.87	1.64	0.17	0.30
13	A	371	371	46.90	0.74	0.71	0.83
14	A	295	295	92.11	2.43	0.75	0.85
15	A	211	211	11.53	3.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.592	0.038
C2	0.818	0.119	-0.006
O3	-1.505	-0.455	-0.109
H4	-0.716	1.148	0.964
H5	-0.736	1.271	-0.791
H6	-1.374	-1.077	0.611
N7	1.914	-0.280	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4692	1.4094	1.0892	1.0844	1.9382	2.6356
C2	1.4692		2.3945	2.0855	2.0875	2.5722	1.1667
O3	1.4094	2.3945		2.0843	2.0092	0.9606	3.4244
H4	1.0892	2.0855	2.0843		1.7590	2.3474	3.1483
H5	1.0844	2.0875	2.0092	1.7590		2.8088	3.1672
H6	1.9382	2.5722	0.9606	2.3474	2.8088		3.4409
N7	2.6356	1.1667	3.4244	3.1483	3.1672	3.4409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.239	C1	O3	H6	108.231
C2	C1	O3	112.559	C2	C1	H4	108.295
C2	C1	H5	108.737	O3	C1	H4	112.426
O3	C1	H5	106.625	H4	C1	H5	108.045

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2=FULL/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=FULL/Def2TZVPP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)