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	hartrees
Energy at 0K	-207.868506
Energy at 298.15K	-207.871874
HF Energy	-207.633909
Nuclear repulsion energy	102.111393

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	3830	3655	45.15	63.70	0.23	0.37
2	A	3147	3003	3.25	77.69	0.39	0.56
3	A	3061	2921	22.90	119.44	0.12	0.22
4	A	2298	2193	1.04	56.84	0.19	0.32
5	A	1506	1437	3.84	10.19	0.67	0.80
6	A	1433	1367	40.09	5.86	0.74	0.85
7	A	1385	1321	2.41	5.65	0.74	0.85
8	A	1230	1173	18.98	3.24	0.56	0.72
9	A	1073	1024	96.05	7.09	0.31	0.47
10	A	1001	956	27.36	0.31	0.63	0.78
11	A	902	861	19.19	2.14	0.11	0.20
12	A	581	555	2.90	2.33	0.21	0.35
13	A	388	370	82.00	0.97	0.69	0.82
14	A	309	295	80.76	4.21	0.74	0.85
15	A	215	205	9.28	4.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.567	0.591	0.038
C2	0.824	0.113	-0.006
O3	-1.513	-0.450	-0.109
H4	-0.703	1.147	0.970
H5	-0.728	1.277	-0.790
H6	-1.395	-1.078	0.611
N7	1.913	-0.281	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4717	1.4145	1.0932	1.0876	1.9494	2.6292
C2	1.4717		2.4067	2.0868	2.0924	2.5937	1.1577
O3	1.4145	2.4067		2.0908	2.0158	0.9633	3.4317
H4	1.0932	2.0868	2.0908		1.7642	2.3580	3.1389
H5	1.0876	2.0924	2.0158	1.7642		2.8207	3.1625
H6	1.9494	2.5937	0.9633	2.3580	2.8207		3.4601
N7	2.6292	1.1577	3.4317	3.1389	3.1625	3.4601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.383	C1	O3	H6	108.651
C2	C1	O3	112.986	C2	C1	H4	107.987
C2	C1	H5	108.761	O3	C1	H4	112.339
O3	C1	H5	106.616	H4	C1	H5	107.991

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: B2PLYP=FULL/TZVP

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=FULL/TZVP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)