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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	-113.637363
Energy at 298.15K	-113.638770
HF Energy	-113.637363
Nuclear repulsion energy	29.910386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3344	29.14
2	A'	2755	2646	164.98
3	A'	1512	1452	32.06
4	A'	1264	1214	2.08
5	A'	1188	1141	189.29
6	A"	1094	1051	151.37

Atom	x (Å)	y (Å)
C1	0.011	0.768
O2	0.011	-0.583
H3	-1.099	0.980
H4	0.947	-0.919

	C1	O2	H3	H4
C1		1.3511	1.1299	1.9293
O2	1.3511		1.9175	0.9943
H3	1.1299	1.9175		2.7916
H4	1.9293	0.9943	2.7916

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: PBE1PBE/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	-113.628381
Energy at 298.15K	-113.629776
HF Energy	-113.628381
Nuclear repulsion energy	29.941026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3086	47.62
2	A'	2604	2501	250.22
3	A'	1459	1402	81.23
4	A'	1300	1248	20.82
5	A'	1181	1134	46.56
6	A"	1020	980	46.15

Atom	x (Å)	y (Å)
C1	0.123	0.760
O2	0.123	-0.574
H3	-0.967	1.100
H4	-0.755	-1.067

	C1	O2	H3	H4
C1		1.3348	1.1417	2.0278
O2	1.3348		1.9979	1.0071
H3	1.1417	1.9979		2.1775
H4	2.0278	1.0071	2.1775

Number	Element	Mulliken
1	C	-0.045
2	O	-0.528
3	H	0.168
4	H	0.405

	x	y	z	Total
	0.440	-1.569	0.000	1.630
CHELPG
AIM
ESP

	x	y	z
x	2.256	-0.717	0.000
y	-0.717	2.226	0.000
z	0.000	0.000	1.142

<r²>	17.675
(<r²>)^1/2	4.204