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	hartrees
Energy at 0K	-207.410692
Energy at 298.15K	-207.414097
HF Energy	-206.785822
Nuclear repulsion energy	101.792444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3905	3672	45.19
2	A	3183	2993	6.33
3	A	3096	2911	26.14
4	A	2426	2281	0.88
5	A	1503	1413	1.77
6	A	1454	1367	53.86
7	A	1405	1322	4.45
8	A	1249	1175	13.97
9	A	1144	1076	94.77
10	A	1005	945	16.87
11	A	920	865	19.81
12	A	588	553	2.77
13	A	399	375	71.39
14	A	315	296	72.50
15	A	215	202	8.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.583	0.587	0.038
C2	0.828	0.113	-0.005
O3	-1.511	-0.456	-0.112
H4	-0.718	1.157	0.974
H5	-0.737	1.282	-0.800
H6	-1.393	-1.056	0.633
N7	1.923	-0.276	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4890	1.4050	1.1047	1.0991	1.9263	2.6513
C2	1.4890		2.4101	2.1068	2.1090	2.5897	1.1625
O3	1.4050	2.4101		2.1007	2.0236	0.9634	3.4408
H4	1.1047	2.1068	2.1007		1.7790	2.3384	3.1638
H5	1.0991	2.1090	2.0236	1.7790		2.8194	3.1815
H6	1.9263	2.5897	0.9634	2.3384	2.8194		3.4679
N7	2.6513	1.1625	3.4408	3.1638	3.1815	3.4679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.486	C1	O3	H6	107.379
C2	C1	O3	112.741	C2	C1	H4	107.717
C2	C1	H5	108.206	O3	C1	H4	113.113
O3	C1	H5	107.196	H4	C1	H5	107.655

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP3=FULL/cc-pVDZ

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: MP3=FULL/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)