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	hartrees
Energy at 0K	-207.527946
Energy at 298.15K	-207.531387
HF Energy	-206.787227
Nuclear repulsion energy	102.232098

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	3881	3647	52.49	49.32	0.25	0.40
2	A	3192	3001	2.25	64.14	0.48	0.65
3	A	3106	2920	17.23	94.14	0.12	0.22
4	A	2232	2098	6.04	32.46	0.23	0.37
5	A	1524	1432	2.88	10.53	0.66	0.80
6	A	1440	1353	39.36	5.37	0.75	0.86
7	A	1402	1317	2.20	4.78	0.73	0.84
8	A	1258	1182	17.71	3.33	0.55	0.71
9	A	1120	1053	88.98	4.74	0.28	0.43
10	A	1010	949	22.34	0.54	0.37	0.54
11	A	921	866	14.61	3.01	0.12	0.21
12	A	592	557	0.79	1.41	0.24	0.39
13	A	412	387	36.68	0.87	0.73	0.85
14	A	323	303	103.30	2.93	0.75	0.86
15	A	229	215	10.22	3.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.588	0.038
C2	0.814	0.114	-0.004
O3	-1.503	-0.455	-0.111
H4	-0.716	1.154	0.962
H5	-0.733	1.271	-0.795
H6	-1.387	-1.055	0.630
N7	1.916	-0.277	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4664	1.4048	1.0934	1.0885	1.9268	2.6352
C2	1.4664		2.3880	2.0870	2.0873	2.5719	1.1690
O3	1.4048	2.3880		2.0879	2.0092	0.9605	3.4242
H4	1.0934	2.0870	2.0879		1.7607	2.3327	3.1510
H5	1.0885	2.0873	2.0092	1.7607		2.8047	3.1654
H6	1.9268	2.5719	0.9605	2.3327	2.8047		3.4540
N7	2.6352	1.1690	3.4242	3.1510	3.1654	3.4540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.713	C1	O3	H6	107.618
C2	C1	O3	112.534	C2	C1	H4	108.353
C2	C1	H5	108.671	O3	C1	H4	112.794
O3	C1	H5	106.698	H4	C1	H5	107.599

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)