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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	-114.134807
Energy at 298.15K	-114.136224
HF Energy	-113.798519
Nuclear repulsion energy	30.402987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3737	3613
2	A'	2842	2748
3	A'	1518	1468
4	A'	1323	1279
5	A'	1213	1173
6	A"	1116	1079

Atom	x (Å)	y (Å)
C1	0.011	0.750
O2	0.011	-0.578
H3	-1.100	0.971
H4	0.947	-0.845

	C1	O2	H3	H4
C1		1.3284	1.1331	1.8499
O2	1.3284		1.9064	0.9736
H3	1.1331	1.9064		2.7369
H4	1.8499	0.9736	2.7369

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP4/cc-pVDZ

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	-114.127082
Energy at 298.15K	-114.128486
HF Energy	-113.790772
Nuclear repulsion energy	30.364465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3636	3516
2	A'	2742	2651
3	A'	1480	1431
4	A'	1331	1287
5	A'	1221	1180
6	A"	1033	999

Atom	x (Å)	y (Å)
C1	0.125	0.748
O2	0.125	-0.575
H3	-0.972	1.065
H4	-0.774	-0.959

	C1	O2	H3	H4
C1		1.3230	1.1410	1.9295
O2	1.3230		1.9724	0.9776
H3	1.1410	1.9724		2.0337
H4	1.9295	0.9776	2.0337