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	hartrees
Energy at 0K	-207.411784
Energy at 298.15K	-207.415093
HF Energy	-206.777322
Nuclear repulsion energy	101.487435

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	3872	3637	51.73	57.71	0.19	0.32
2	A	3226	3030	2.51	69.09	0.50	0.67
3	A	3134	2943	20.35	109.97	0.11	0.20
4	A	2204	2070	7.72	42.20	0.18	0.31
5	A	1541	1447	2.09	10.29	0.72	0.84
6	A	1435	1348	39.97	5.46	0.75	0.86
7	A	1384	1300	2.55	5.18	0.74	0.85
8	A	1232	1157	18.53	2.89	0.47	0.64
9	A	1093	1027	102.07	7.31	0.24	0.39
10	A	1005	943	28.87	0.40	0.34	0.51
11	A	915	859	20.58	3.72	0.11	0.20
12	A	568	533	3.88	1.65	0.22	0.37
13	A	378	355	97.57	0.75	0.75	0.86
14	A	295	277	75.61	3.40	0.75	0.86
15	A	202	190	8.33	4.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	0.596	0.038
C2	0.819	0.117	-0.004
O3	-1.513	-0.458	-0.111
H4	-0.723	1.150	0.967
H5	-0.745	1.272	-0.796
H6	-1.407	-1.077	0.622
N7	1.931	-0.281	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4752	1.4185	1.0915	1.0864	1.9579	2.6554
C2	1.4752		2.4046	2.0949	2.0987	2.6030	1.1805
O3	1.4185	2.4046		2.0909	2.0124	0.9661	3.4495
H4	1.0915	2.0949	2.0909		1.7670	2.3555	3.1706
H5	1.0864	2.0987	2.0124	1.7670		2.8226	3.1900
H6	1.9579	2.6030	0.9661	2.3555	2.8226		3.4897
N7	2.6554	1.1805	3.4495	3.1706	3.1900	3.4897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.639	C1	O3	H6	108.902
C2	C1	O3	112.385	C2	C1	H4	108.482
C2	C1	H5	109.089	O3	C1	H4	112.164
O3	C1	H5	106.153	H4	C1	H5	108.449

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)