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	hartrees
Energy at 0K	-207.326432
Energy at 298.15K	-207.329901
HF Energy	-206.787155
Nuclear repulsion energy	102.231520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3988	3676	58.29
2	A	3240	2987	6.58
3	A	3152	2906	26.82
4	A	2457	2265	0.39
5	A	1538	1417	1.68
6	A	1479	1363	60.36
7	A	1434	1322	3.07
8	A	1273	1173	15.77
9	A	1176	1084	105.08
10	A	1030	949	18.74
11	A	934	861	21.97
12	A	606	559	1.88
13	A	409	377	61.79
14	A	326	300	89.79
15	A	225	208	9.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.581	0.585	0.037
C2	0.826	0.109	-0.005
O3	-1.505	-0.453	-0.111
H4	-0.715	1.150	0.971
H5	-0.732	1.277	-0.796
H6	-1.398	-1.056	0.625
N7	1.917	-0.274	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4859	1.3972	1.0995	1.0939	1.9250	2.6418
C2	1.4859		2.3999	2.0996	2.1019	2.5883	1.1561
O3	1.3972	2.3999		2.0892	2.0146	0.9579	3.4277
H4	1.0995	2.0996	2.0892		1.7719	2.3353	3.1502
H5	1.0939	2.1019	2.0146	1.7719		2.8119	3.1671
H6	1.9250	2.5883	0.9579	2.3353	2.8119		3.4655
N7	2.6418	1.1561	3.4277	3.1502	3.1671	3.4655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.737	C1	O3	H6	108.194
C2	C1	O3	112.659	C2	C1	H4	107.669
C2	C1	H5	108.163	O3	C1	H4	113.064
O3	C1	H5	107.312	H4	C1	H5	107.771

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: CISD/cc-pVDZ

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: CISD/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)