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	hartrees
Energy at 0K	-204.930332
Energy at 298.15K
HF Energy	-204.838059
Nuclear repulsion energy	98.663472

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	3792	3792	27.38	38.28	0.28	0.44
2	A	3432	3432	1.01	37.67	0.65	0.79
3	A	3309	3309	3.35	44.92	0.15	0.25
4	A	2274	2274	32.78	11.58	0.22	0.36
5	A	1642	1642	1.88	15.68	0.75	0.86
6	A	1603	1603	15.71	13.29	0.69	0.81
7	A	1467	1467	12.92	5.44	0.58	0.73
8	A	1314	1314	4.90	6.03	0.68	0.81
9	A	1135	1135	13.66	3.78	0.37	0.54
10	A	1019	1019	11.54	0.94	0.57	0.72
11	A	905	905	11.22	3.27	0.21	0.35
12	A	568	568	2.19	1.69	0.29	0.45
13	A	419	419	58.98	2.95	0.74	0.85
14	A	307	307	30.66	5.19	0.75	0.86
15	A	205	205	4.09	2.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.594	0.605	0.038
C2	0.851	0.126	0.000
O3	-1.567	-0.475	-0.121
H4	-0.737	1.180	0.983
H5	-0.754	1.302	-0.812
H6	-1.393	-1.038	0.713
N7	1.982	-0.291	-0.020

	C1	C2	O3	H4	H5	H6	N7
C1		1.5231	1.4621	1.1157	1.1107	1.9483	2.7281
C2	1.5231		2.4944	2.1443	2.1496	2.6267	1.2054
O3	1.4621	2.4944		2.1558	2.0723	1.0219	3.5549
H4	1.1157	2.1443	2.1558		1.7999	2.3290	3.2497
H5	1.1107	2.1496	2.0723	1.7999		2.8657	3.2638
H6	1.9483	2.6267	1.0219	2.3290	2.8657		3.5336
N7	2.7281	1.2054	3.5549	3.2497	3.2638	3.5336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.060	C1	O3	H6	101.852
C2	C1	O3	113.338	C2	C1	H4	107.704
C2	C1	H5	108.390	O3	C1	H4	112.811
O3	C1	H5	106.509	H4	C1	H5	107.884

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/STO-3G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)