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	hartrees
Energy at 0K	-204.344943
Energy at 298.15K	-204.348116
HF Energy	-204.077753
Nuclear repulsion energy	98.110686

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	3876	3445	31.01	34.66	0.28	0.44
2	A	3474	3088	0.64	32.57	0.68	0.81
3	A	3352	2979	4.27	37.99	0.14	0.25
4	A	2099	1866	54.30	3.27	0.19	0.32
5	A	1674	1488	1.46	14.33	0.75	0.86
6	A	1628	1447	13.32	12.84	0.70	0.82
7	A	1498	1332	17.45	3.82	0.61	0.76
8	A	1341	1192	4.38	5.76	0.69	0.82
9	A	1168	1038	10.15	3.67	0.44	0.61
10	A	1038	923	10.04	0.93	0.55	0.71
11	A	911	810	9.06	4.07	0.22	0.36
12	A	570	506	1.84	1.53	0.31	0.47
13	A	419	373	63.34	3.36	0.75	0.86
14	A	300	266	22.78	4.29	0.75	0.86
15	A	208	185	4.29	2.46	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.603	0.037
C2	0.849	0.125	0.001
O3	-1.573	-0.477	-0.122
H4	-0.752	1.177	0.985
H5	-0.765	1.303	-0.814
H6	-1.403	-1.030	0.715
N7	2.005	-0.286	-0.020

	C1	C2	O3	H4	H5	H6	N7
C1		1.5303	1.4599	1.1175	1.1132	1.9402	2.7569
C2	1.5303		2.4991	2.1534	2.1579	2.6293	1.2269
O3	1.4599	2.4991		2.1524	2.0737	1.0172	3.5850
H4	1.1175	2.1534	2.1524		1.8027	2.3164	3.2784
H5	1.1132	2.1579	2.0737	1.8027		2.8610	3.2904
H6	1.9402	2.6293	1.0172	2.3164	2.8610		3.5645
N7	2.7569	1.2269	3.5850	3.2784	3.2904	3.5645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.617	C1	O3	H6	101.623
C2	C1	O3	113.372	C2	C1	H4	107.817
C2	C1	H5	108.406	O3	C1	H4	112.583
O3	C1	H5	106.623	H4	C1	H5	107.836

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)