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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	-114.290165
Energy at 298.15K	-114.291578
HF Energy	-113.845057
Nuclear repulsion energy	30.703938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3753	3608
2	A'	2870	2759
3	A'	1507	1448
4	A'	1321	1270
5	A'	1215	1168
6	A"	1085	1043

Atom	x (Å)	y (Å)
C1	0.011	0.743
O2	0.011	-0.571
H3	-1.077	0.979
H4	0.929	-0.868

	C1	O2	H3	H4
C1		1.3146	1.1124	1.8543
O2	1.3146		1.8934	0.9653
H3	1.1124	1.8934		2.7263
H4	1.8543	0.9653	2.7263

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCSD(T)/aug-cc-pVQZ

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	-114.282553
Energy at 298.15K	-114.283954
HF Energy	-113.836720
Nuclear repulsion energy	30.607322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3646	3505
2	A'	2780	2673
3	A'	1475	1418
4	A'	1323	1272
5	A'	1232	1184
6	A"	1007	968

Atom	x (Å)	y (Å)
C1	0.122	0.744
O2	0.122	-0.570
H3	-0.950	1.065
H4	-0.762	-0.968

	C1	O2	H3	H4
C1		1.3138	1.1193	1.9271
O2	1.3138		1.9553	0.9698
H3	1.1193	1.9553		2.0421
H4	1.9271	0.9698	2.0421