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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	-114.424610
Energy at 298.15K	-114.426023
HF Energy	-114.424610
Nuclear repulsion energy	30.565479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3665	3537	45.91
2	A'	2808	2710	156.24
3	A'	1525	1471	20.17
4	A'	1315	1269	46.69
5	A'	1207	1164	134.03
6	A"	1103	1064	104.88

Atom	x (Å)	y (Å)
C1	-0.004	0.729
O2	-0.004	-0.580
H3	0.969	1.129
H4	-0.919	-0.864

	C1	O2	H3	H4
C1		1.3095	1.0517	1.8372
O2	1.3095		1.9665	0.9581
H3	1.0517	1.9665		2.7450
H4	1.8372	0.9581	2.7450

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: TPSSh/6-31G(2df,p)

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-114.417882
Energy at 298.15K	-114.419285
HF Energy	-114.417882
Nuclear repulsion energy	30.539263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3371	21.00
2	A'	2727	2631	220.21
3	A'	1485	1433	46.07
4	A'	1332	1286	47.17
5	A'	1206	1164	31.93
6	A"	1032	996	30.79

Atom	x (Å)	y (Å)
C1	0.116	0.736
O2	0.116	-0.574
H3	-0.860	1.149
H4	-0.770	-0.969

	C1	O2	H3	H4
C1		1.3101	1.0600	1.9217
O2	1.3101		1.9804	0.9701
H3	1.0600	1.9804		2.1201
H4	1.9217	0.9701	2.1201