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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	-114.261905
Energy at 298.15K	-114.263317
HF Energy	-113.837131
Nuclear repulsion energy	30.554982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3719	3619
2	A'	2869	2792
3	A'	1503	1462
4	A'	1294	1260
5	A'	1202	1170
6	A"	1094	1065

Atom	x (Å)	y (Å)
C1	0.010	0.748
O2	0.010	-0.575
H3	-1.080	0.977
H4	0.935	-0.864

	C1	O2	H3	H4
C1		1.3228	1.1137	1.8585
O2	1.3228		1.8961	0.9693
H3	1.1137	1.8961		2.7292
H4	1.8585	0.9693	2.7292

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP4/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-114.254103
Energy at 298.15K	-114.255505
HF Energy	-113.828896
Nuclear repulsion energy	30.467563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3620	3523
2	A'	2778	2704
3	A'	1467	1428
4	A'	1304	1269
5	A'	1217	1185
6	A"	1019	992

Atom	x (Å)	y (Å)
C1	0.123	0.748
O2	0.123	-0.573
H3	-0.952	1.064
H4	-0.767	-0.968

	C1	O2	H3	H4
C1		1.3214	1.1207	1.9329
O2	1.3214		1.9588	0.9735
H3	1.1207	1.9588		2.0400
H4	1.9329	0.9735	2.0400