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	hartrees
Energy at 0K	-207.678657
Energy at 298.15K	-207.681981
HF Energy	-206.848659
Nuclear repulsion energy	102.359075

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	3850	3663	57.80	60.32	0.14	0.24
2	A	3167	3013	1.21	67.19	0.37	0.54
3	A	3098	2947	16.45	115.56	0.09	0.17
4	A	2222	2114	4.85	53.75	0.14	0.24
5	A	1514	1441	3.59	6.59	0.63	0.77
6	A	1421	1352	34.81	2.43	0.71	0.83
7	A	1381	1314	2.38	2.45	0.59	0.74
8	A	1237	1177	17.11	2.57	0.25	0.40
9	A	1096	1043	99.36	6.21	0.24	0.39
10	A	998	949	19.13	0.66	0.11	0.21
11	A	919	874	16.23	4.27	0.06	0.11
12	A	580	552	1.38	1.46	0.11	0.20
13	A	367	349	32.17	0.53	0.74	0.85
14	A	290	276	100.89	1.24	0.75	0.86
15	A	209	199	13.15	2.12	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	0.592	0.038
C2	0.814	0.122	-0.005
O3	-1.500	-0.455	-0.108
H4	-0.718	1.147	0.964
H5	-0.737	1.269	-0.792
H6	-1.369	-1.084	0.607
N7	1.908	-0.282	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4616	1.4095	1.0891	1.0848	1.9423	2.6267
C2	1.4616		2.3878	2.0832	2.0839	2.5682	1.1654
O3	1.4095	2.3878		2.0803	2.0059	0.9611	3.4138
H4	1.0891	2.0832	2.0803		1.7604	2.3509	3.1458
H5	1.0848	2.0839	2.0059	1.7604		2.8094	3.1628
H6	1.9423	2.5682	0.9611	2.3509	2.8094		3.4305
N7	2.6267	1.1654	3.4138	3.1458	3.1628	3.4305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.085	C1	O3	H6	108.550
C2	C1	O3	112.529	C2	C1	H4	108.633
C2	C1	H5	108.947	O3	C1	H4	112.097
O3	C1	H5	106.340	H4	C1	H5	108.150

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)