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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	-114.278631
Energy at 298.15K	-114.280048
HF Energy	-113.835182
Nuclear repulsion energy	30.697918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3759	3620
2	A'	2888	2781
3	A'	1517	1461
4	A'	1325	1276
5	A'	1211	1166
6	A"	1115	1073

Atom	x (Å)	y (Å)
C1	0.010	0.744
O2	0.010	-0.573
H3	-1.072	0.974
H4	0.934	-0.855

	C1	O2	H3	H4
C1		1.3168	1.1066	1.8464
O2	1.3168		1.8883	0.9660
H3	1.1066	1.8883		2.7149
H4	1.8464	0.9660	2.7149

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP4=FULL/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	-114.271059
Energy at 298.15K	-114.272468
HF Energy	-113.827295
Nuclear repulsion energy	30.637182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3658	3522
2	A'	2799	2695
3	A'	1488	1433
4	A'	1337	1287
5	A'	1230	1184
6	A"	1043	1004

Atom	x (Å)	y (Å)
C1	0.122	0.743
O2	0.122	-0.570
H3	-0.945	1.060
H4	-0.767	-0.959

	C1	O2	H3	H4
C1		1.3136	1.1135	1.9209
O2	1.3136		1.9486	0.9704
H3	1.1135	1.9486		2.0272
H4	1.9209	0.9704	2.0272