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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	-113.343897
Energy at 298.15K	-113.345310
HF Energy	-113.144655
Nuclear repulsion energy	29.776328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3327	47.56
2	A'	2822	2695	170.12
3	A'	1526	1457	28.30
4	A'	1272	1215	0.00
5	A'	1190	1136	192.59
6	A"	1129	1078	146.44

Atom	x (Å)	y (Å)
C1	0.010	0.772
O2	0.010	-0.589
H3	-1.088	1.001
H4	0.948	-0.917

	C1	O2	H3	H4
C1		1.3611	1.1216	1.9320
O2	1.3611		1.9327	0.9937
H3	1.1216	1.9327		2.7974
H4	1.9320	0.9937	2.7974

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP2=FULL/3-21G

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	-113.334556
Energy at 298.15K	-113.335961
HF Energy	-113.134825
Nuclear repulsion energy	29.784747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3162	2.31
2	A'	2658	2538	246.56
3	A'	1491	1424	70.02
4	A'	1293	1235	17.30
5	A'	1210	1155	85.32
6	A"	1057	1009	52.42

Atom	x (Å)	y (Å)
C1	0.123	0.767
O2	0.123	-0.582
H3	-0.960	1.107
H4	-0.762	-1.053

	C1	O2	H3	H4
C1		1.3482	1.1355	2.0228
O2	1.3482		2.0060	1.0023
H3	1.1355	2.0060		2.1683
H4	2.0228	1.0023	2.1683