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	hartrees
Energy at 0K	-207.401003
Energy at 298.15K	-207.404366
HF Energy	-206.772300
Nuclear repulsion energy	101.680810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3900	3671	33.27
2	A	3196	3009	7.81
3	A	3109	2927	27.32
4	A	2344	2207	2.41
5	A	1551	1460	0.77
6	A	1452	1366	52.34
7	A	1417	1334	2.85
8	A	1250	1177	19.69
9	A	1119	1054	91.53
10	A	1013	953	26.98
11	A	915	861	22.08
12	A	577	543	3.08
13	A	393	370	84.11
14	A	308	290	77.55
15	A	210	198	8.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.579	0.594	0.037
C2	0.827	0.116	-0.006
O3	-1.509	-0.460	-0.114
H4	-0.722	1.152	0.967
H5	-0.742	1.277	-0.794
H6	-1.428	-1.043	0.648
N7	1.925	-0.280	-0.014

	C1	C2	O3	H4	H5	H6	N7
C1		1.4856	1.4130	1.0938	1.0885	1.9423	2.6531
C2	1.4856		2.4077	2.1020	2.1049	2.6181	1.1677
O3	1.4130	2.4077		2.0941	2.0165	0.9634	3.4400
H4	1.0938	2.1020	2.0941		1.7660	2.3274	3.1657
H5	1.0885	2.1049	2.0165	1.7660		2.8167	3.1855
H6	1.9423	2.6181	0.9634	2.3274	2.8167		3.5022
N7	2.6531	1.1677	3.4400	3.1657	3.1855	3.5022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.370	C1	O3	H6	108.147
C2	C1	O3	112.302	C2	C1	H4	108.198
C2	C1	H5	108.739	O3	C1	H4	112.688
O3	C1	H5	106.717	H4	C1	H5	108.048

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: QCISD/6-31G**

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: QCISD/6-31G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)