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	hartrees
Energy at 0K	-207.095111
Energy at 298.15K	-207.098316
HF Energy	-206.660422
Nuclear repulsion energy	99.639393

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	3635	3453	20.27	76.94	0.29	0.45
2	A	3172	3014	4.99	74.15	0.46	0.63
3	A	3074	2921	23.65	100.58	0.15	0.26
4	A	2102	1997	12.71	20.01	0.27	0.43
5	A	1564	1486	2.96	17.51	0.68	0.81
6	A	1426	1355	18.34	9.84	0.73	0.85
7	A	1386	1317	7.56	10.98	0.75	0.86
8	A	1234	1172	21.31	4.72	0.71	0.83
9	A	1011	960	0.35	4.79	0.39	0.56
10	A	975	926	95.97	4.06	0.40	0.57
11	A	888	843	32.99	4.88	0.08	0.14
12	A	543	516	5.63	1.75	0.27	0.42
13	A	378	359	159.31	2.66	0.74	0.85
14	A	269	255	50.72	7.03	0.75	0.86
15	A	184	175	5.66	4.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	0.620	0.036
C2	0.837	0.140	0.001
O3	-1.535	-0.475	-0.115
H4	-0.743	1.184	0.965
H5	-0.765	1.280	-0.813
H6	-1.486	-1.081	0.655
N7	1.953	-0.305	-0.016

	C1	C2	O3	H4	H5	H6	N7
C1		1.4869	1.4684	1.0998	1.0933	2.0292	2.6868
C2	1.4869		2.4538	2.1251	2.1282	2.7049	1.2007
O3	1.4684	2.4538		2.1322	2.0401	0.9811	3.4933
H4	1.0998	2.1251	2.1322		1.7810	2.4036	3.2316
H5	1.0933	2.1282	2.0401	1.7810		2.8724	3.2451
H6	2.0292	2.7049	0.9811	2.4036	2.8724		3.5884
N7	2.6868	1.2007	3.4933	3.2316	3.2451	3.5884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.062	C1	O3	H6	110.286
C2	C1	O3	112.254	C2	C1	H4	109.573
C2	C1	H5	110.202	O3	C1	H4	111.438
O3	C1	H5	104.621	H4	C1	H5	108.601

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)