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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	-114.099662
Energy at 298.15K	-114.101075
HF Energy	-113.781411
Nuclear repulsion energy	30.378277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3640	3502
2	A'	2839	2731
3	A'	1536	1478
4	A'	1329	1279
5	A'	1227	1181
6	A"	1100	1058

Atom	x (Å)	y (Å)
C1	0.010	0.752
O2	0.010	-0.577
H3	-1.091	0.970
H4	0.945	-0.870

	C1	O2	H3	H4
C1		1.3293	1.1228	1.8721
O2	1.3293		1.8993	0.9792
H3	1.1228	1.8993		2.7443
H4	1.8721	0.9792	2.7443

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCSD(T)/6-31G*

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	-114.091279
Energy at 298.15K	-114.092681
HF Energy	-113.772513
Nuclear repulsion energy	30.322924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3490	3358
2	A'	2732	2629
3	A'	1493	1437
4	A'	1337	1287
5	A'	1256	1208
6	A"	1016	978

Atom	x (Å)	y (Å)
C1	0.123	0.751
O2	0.123	-0.572
H3	-0.961	1.070
H4	-0.766	-0.996

	C1	O2	H3	H4
C1		1.3234	1.1307	1.9608
O2	1.3234		1.9681	0.9854
H3	1.1307	1.9681		2.0752
H4	1.9608	0.9854	2.0752