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	hartrees
Energy at 0K	-206.544202
Energy at 298.15K	-206.547686
HF Energy	-206.399370
Nuclear repulsion energy	100.712620

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	3496	3496	5.71	80.61	0.30	0.47
2	A	3155	3155	3.71	80.26	0.40	0.58
3	A	3060	3060	24.47	96.98	0.19	0.33
4	A	2268	2268	4.14	30.90	0.27	0.42
5	A	1571	1571	4.40	20.75	0.68	0.81
6	A	1429	1429	19.77	12.49	0.75	0.85
7	A	1410	1410	3.40	11.38	0.74	0.85
8	A	1279	1279	22.16	5.57	0.68	0.81
9	A	1022	1022	1.43	6.28	0.38	0.55
10	A	985	985	86.13	3.01	0.37	0.54
11	A	890	890	25.10	2.36	0.09	0.17
12	A	601	601	2.30	2.24	0.27	0.43
13	A	455	455	45.90	1.72	0.73	0.84
14	A	347	347	129.59	8.76	0.75	0.86
15	A	231	231	6.18	4.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.557	0.611	0.038
C2	0.833	0.125	0.002
O3	-1.533	-0.464	-0.115
H4	-0.702	1.191	0.957
H5	-0.727	1.274	-0.811
H6	-1.431	-1.073	0.664
N7	1.924	-0.300	-0.019

	C1	C2	O3	H4	H5	H6	N7
C1		1.4726	1.4595	1.0969	1.0904	1.9977	2.6437
C2	1.4726		2.4407	2.0987	2.1009	2.6454	1.1715
O3	1.4595	2.4407		2.1394	2.0377	0.9937	3.4621
H4	1.0969	2.0987	2.1394		1.7704	2.3965	3.1743
H5	1.0904	2.1009	2.0377	1.7704		2.8595	3.1833
H6	1.9977	2.6454	0.9937	2.3965	2.8595		3.5101
N7	2.6437	1.1715	3.4621	3.1743	3.1833	3.5101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.924	C1	O3	H6	107.519
C2	C1	O3	112.693	C2	C1	H4	108.644
C2	C1	H5	109.206	O3	C1	H4	112.862
O3	C1	H5	105.178	H4	C1	H5	108.074

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: B2PLYP=FULL/3-21G*

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=FULL/3-21G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)