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	hartrees
Energy at 0K	-207.815676
Energy at 298.15K	-207.819073
HF Energy	-207.573505
Nuclear repulsion energy	102.189370

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	3851	3851	42.09	56.05	0.26	0.41
2	A	3141	3141	3.98	72.08	0.43	0.60
3	A	3056	3056	22.30	99.34	0.14	0.25
4	A	2302	2302	0.92	45.45	0.23	0.37
5	A	1505	1505	2.60	11.55	0.66	0.79
6	A	1431	1431	44.69	5.85	0.75	0.86
7	A	1389	1389	2.47	5.13	0.71	0.83
8	A	1239	1239	16.78	3.98	0.56	0.72
9	A	1095	1095	89.45	5.53	0.28	0.43
10	A	1002	1002	23.74	0.51	0.43	0.60
11	A	905	905	14.53	2.69	0.12	0.22
12	A	587	587	0.98	1.60	0.24	0.39
13	A	401	401	37.83	0.97	0.73	0.85
14	A	314	314	98.34	3.24	0.75	0.86
15	A	222	222	10.40	3.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	0.589	0.038
C2	0.821	0.115	-0.005
O3	-1.506	-0.454	-0.110
H4	-0.713	1.155	0.966
H5	-0.735	1.275	-0.794
H6	-1.390	-1.066	0.622
N7	1.913	-0.279	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4726	1.4076	1.0959	1.0906	1.9361	2.6331
C2	1.4726		2.3980	2.0924	2.0949	2.5845	1.1607
O3	1.4076	2.3980		2.0917	2.0133	0.9612	3.4246
H4	1.0959	2.0924	2.0917		1.7641	2.3468	3.1486
H5	1.0906	2.0949	2.0133	1.7641		2.8136	3.1675
H6	1.9361	2.5845	0.9612	2.3468	2.8136		3.4550
N7	2.6331	1.1607	3.4246	3.1486	3.1675	3.4550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.379	C1	O3	H6	108.159
C2	C1	O3	112.713	C2	C1	H4	108.204
C2	C1	H5	108.717	O3	C1	H4	112.745
O3	C1	H5	106.707	H4	C1	H5	107.562

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)