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	hartrees
Energy at 0K	-207.782162
Energy at 298.15K
HF Energy	-207.571384
Nuclear repulsion energy	101.701587

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	3849	3849	48.64	62.47	0.20	0.34
2	A	3167	3167	2.81	77.68	0.45	0.62
3	A	3079	3079	22.31	116.83	0.13	0.22
4	A	2290	2290	1.00	63.24	0.18	0.31
5	A	1515	1515	3.07	10.99	0.71	0.83
6	A	1424	1424	41.80	6.01	0.75	0.85
7	A	1375	1375	2.50	5.03	0.74	0.85
8	A	1224	1224	19.81	3.08	0.47	0.64
9	A	1084	1084	107.26	8.27	0.25	0.40
10	A	996	996	27.77	0.46	0.43	0.60
11	A	902	902	18.89	3.09	0.11	0.20
12	A	572	572	2.85	2.02	0.24	0.39
13	A	378	378	74.28	1.26	0.75	0.86
14	A	300	300	97.20	3.34	0.75	0.86
15	A	208	208	9.49	4.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	0.592	0.038
C2	0.825	0.113	-0.005
O3	-1.515	-0.452	-0.111
H4	-0.715	1.151	0.969
H5	-0.737	1.275	-0.795
H6	-1.417	-1.079	0.617
N7	1.925	-0.280	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4776	1.4153	1.0949	1.0895	1.9601	2.6455
C2	1.4776		2.4096	2.0972	2.1006	2.6138	1.1681
O3	1.4153	2.4096		2.0920	2.0142	0.9655	3.4458
H4	1.0949	2.0972	2.0920		1.7687	2.3638	3.1599
H5	1.0895	2.1006	2.0142	1.7687		2.8278	3.1794
H6	1.9601	2.6138	0.9655	2.3638	2.8278		3.4937
N7	2.6455	1.1681	3.4458	3.1599	3.1794	3.4937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.633	C1	O3	H6	109.374
C2	C1	O3	112.781	C2	C1	H4	108.298
C2	C1	H5	108.887	O3	C1	H4	112.267
O3	C1	H5	106.326	H4	C1	H5	108.130

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31+G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)