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	hartrees
Energy at 0K	-206.038594
Energy at 298.15K	-206.042045
HF Energy	-205.606839
Nuclear repulsion energy	100.139565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3474	3367	2.60
2	A	3109	3013	5.34
3	A	3023	2930	24.08
4	A	2284	2214	5.93
5	A	1568	1520	2.87
6	A	1428	1384	25.71
7	A	1410	1366	0.63
8	A	1271	1232	21.21
9	A	1017	986	1.08
10	A	980	950	78.90
11	A	872	845	27.70
12	A	584	566	2.46
13	A	441	428	55.33
14	A	342	331	122.11
15	A	227	220	6.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.563	0.616	0.037
C2	0.842	0.123	0.003
O3	-1.541	-0.468	-0.116
H4	-0.712	1.195	0.962
H5	-0.733	1.280	-0.817
H6	-1.455	-1.063	0.676
N7	1.936	-0.300	-0.019

	C1	C2	O3	H4	H5	H6	N7
C1		1.4889	1.4682	1.1017	1.0957	2.0055	2.6617
C2	1.4889		2.4581	2.1173	2.1198	2.6711	1.1732
O3	1.4682	2.4581		2.1487	2.0493	0.9945	3.4822
H4	1.1017	2.1173	2.1487		1.7817	2.3942	3.1950
H5	1.0957	2.1198	2.0493	1.7817		2.8706	3.2032
H6	2.0055	2.6711	0.9945	2.3942	2.8706		3.5442
N7	2.6617	1.1732	3.4822	3.1950	3.2032	3.5442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.152	C1	O3	H6	107.490
C2	C1	O3	112.457	C2	C1	H4	108.717
C2	C1	H5	109.261	O3	C1	H4	112.687
O3	C1	H5	105.204	H4	C1	H5	108.357

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: QCISD/3-21G

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/3-21G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)