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	hartrees
Energy at 0K	-206.031895
Energy at 298.15K	-206.035362
HF Energy	-205.607711
Nuclear repulsion energy	100.338455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3508	3411	2.49
2	A	3119	3032	5.48
3	A	3037	2953	22.93
4	A	2319	2255	6.14
5	A	1574	1530	3.08
6	A	1434	1394	26.17
7	A	1417	1378	0.63
8	A	1277	1242	20.62
9	A	1026	998	4.51
10	A	990	962	73.40
11	A	884	859	27.95
12	A	590	574	2.12
13	A	441	429	52.48
14	A	342	332	125.95
15	A	229	223	6.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.561	0.614	0.037
C2	0.841	0.122	0.003
O3	-1.538	-0.467	-0.116
H4	-0.712	1.192	0.962
H5	-0.731	1.280	-0.816
H6	-1.455	-1.062	0.674
N7	1.932	-0.299	-0.019

	C1	C2	O3	H4	H5	H6	N7
C1		1.4863	1.4651	1.1010	1.0953	2.0031	2.6558
C2	1.4863		2.4534	2.1156	2.1174	2.6684	1.1698
O3	1.4651	2.4534		2.1442	2.0474	0.9924	3.4752
H4	1.1010	2.1156	2.1442		1.7800	2.3907	3.1901
H5	1.0953	2.1174	2.0474	1.7800		2.8681	3.1973
H6	2.0031	2.6684	0.9924	2.3907	2.8681		3.5397
N7	2.6558	1.1698	3.4752	3.1901	3.1973	3.5397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.215	C1	O3	H6	107.644
C2	C1	O3	112.465	C2	C1	H4	108.796
C2	C1	H5	109.275	O3	C1	H4	112.586
O3	C1	H5	105.276	H4	C1	H5	108.282

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: CCD/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: CCD/3-21G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)