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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-114.240941
Energy at 298.15K	-114.242361
HF Energy	-113.838190
Nuclear repulsion energy	30.815357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3808	3644	91.38
2	A'	2902	2777	119.80
3	A'	1527	1462	26.45
4	A'	1366	1308	113.48
5	A'	1238	1185	133.96
6	A"	1096	1049	116.48

Atom	x (Å)	y (Å)
C1	0.011	0.740
O2	0.011	-0.569
H3	-1.074	0.979
H4	0.925	-0.870

	C1	O2	H3	H4
C1		1.3084	1.1108	1.8518
O2	1.3084		1.8901	0.9632
H3	1.1108	1.8901		2.7237
H4	1.8518	0.9632	2.7237

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	hartrees
Energy at 0K	-114.233042
Energy at 298.15K	-114.234451
HF Energy	-113.829827
Nuclear repulsion energy	30.710945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3725	3565	28.93
2	A'	2813	2692	175.18
3	A'	1494	1430	41.44
4	A'	1361	1302	119.72
5	A'	1264	1210	44.90
6	A"	1017	974	28.06

Atom	x (Å)	y (Å)
C1	0.122	0.741
O2	0.122	-0.568
H3	-0.948	1.065
H4	-0.759	-0.967

	C1	O2	H3	H4
C1		1.3086	1.1177	1.9213
O2	1.3086		1.9518	0.9667
H3	1.1177	1.9518		2.0404
H4	1.9213	0.9667	2.0404