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	hartrees
Energy at 0K	-207.850161
Energy at 298.15K	-207.853550
HF Energy	-207.614331
Nuclear repulsion energy	102.110235

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	3861	3861	43.92	57.89	0.28	0.43
2	A	3139	3139	4.79	79.14	0.40	0.57
3	A	3050	3050	26.31	114.10	0.14	0.25
4	A	2291	2291	1.29	47.92	0.23	0.38
5	A	1507	1507	3.20	11.22	0.69	0.82
6	A	1434	1434	43.22	5.83	0.72	0.84
7	A	1390	1390	1.51	5.00	0.75	0.86
8	A	1238	1238	19.38	3.27	0.62	0.76
9	A	1089	1089	96.23	6.25	0.31	0.48
10	A	1003	1003	22.09	0.45	0.50	0.67
11	A	903	903	17.71	2.35	0.13	0.23
12	A	584	584	2.59	1.91	0.25	0.41
13	A	397	397	72.86	1.01	0.73	0.84
14	A	315	315	79.53	4.49	0.75	0.86
15	A	216	216	8.63	4.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.591	0.038
C2	0.824	0.118	-0.006
O3	-1.507	-0.456	-0.110
H4	-0.712	1.153	0.968
H5	-0.734	1.276	-0.794
H6	-1.387	-1.066	0.622
N7	1.912	-0.282	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4747	1.4111	1.0956	1.0896	1.9367	2.6343
C2	1.4747		2.4029	2.0922	2.0946	2.5857	1.1600
O3	1.4111	2.4029		2.0935	2.0159	0.9609	3.4254
H4	1.0956	2.0922	2.0935		1.7667	2.3447	3.1482
H5	1.0896	2.0946	2.0159	1.7667		2.8137	3.1682
H6	1.9367	2.5857	0.9609	2.3447	2.8137		3.4509
N7	2.6343	1.1600	3.4254	3.1482	3.1682	3.4509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.047	C1	O3	H6	107.955
C2	C1	O3	112.721	C2	C1	H4	108.063
C2	C1	H5	108.607	O3	C1	H4	112.652
O3	C1	H5	106.732	H4	C1	H5	107.891

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: B2PLYP=FULL/6-311G**

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/6-311G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)