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	hartrees
Energy at 0K	-207.394913
Energy at 298.15K	-207.398203
HF Energy	-206.776935
Nuclear repulsion energy	101.379488

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	3870	3640	51.49	57.81	0.19	0.32
2	A	3223	3032	2.58	69.48	0.50	0.67
3	A	3131	2945	20.49	110.10	0.11	0.20
4	A	2196	2066	8.00	41.96	0.18	0.31
5	A	1539	1448	1.97	10.34	0.72	0.84
6	A	1433	1347	40.76	5.49	0.75	0.86
7	A	1382	1300	2.50	5.13	0.74	0.85
8	A	1229	1156	18.11	2.96	0.47	0.64
9	A	1091	1026	102.18	7.34	0.24	0.39
10	A	1004	944	28.92	0.39	0.34	0.50
11	A	913	859	20.75	3.81	0.11	0.20
12	A	564	530	4.22	1.63	0.22	0.36
13	A	376	354	105.80	0.63	0.75	0.86
14	A	290	273	67.05	3.52	0.75	0.86
15	A	197	186	8.00	4.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	0.597	0.038
C2	0.820	0.118	-0.005
O3	-1.514	-0.459	-0.111
H4	-0.724	1.151	0.968
H5	-0.747	1.273	-0.796
H6	-1.406	-1.079	0.623
N7	1.932	-0.281	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4773	1.4198	1.0926	1.0874	1.9590	2.6589
C2	1.4773		2.4071	2.0973	2.1015	2.6043	1.1818
O3	1.4198	2.4071		2.0929	2.0143	0.9667	3.4525
H4	1.0926	2.0973	2.0929		1.7691	2.3571	3.1743
H5	1.0874	2.1015	2.0143	1.7691		2.8247	3.1946
H6	1.9590	2.6043	0.9667	2.3571	2.8247		3.4909
N7	2.6589	1.1818	3.4525	3.1743	3.1946	3.4909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.560	C1	O3	H6	108.856
C2	C1	O3	112.360	C2	C1	H4	108.464
C2	C1	H5	109.102	O3	C1	H4	112.164
O3	C1	H5	106.153	H4	C1	H5	108.481

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2/6-31+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: MP2/6-31+G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)