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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	-114.301597
Energy at 298.15K	-114.303015
HF Energy	-114.301597
Nuclear repulsion energy	30.694634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3717	3575	78.00
2	A'	2836	2728	171.28
3	A'	1512	1454	22.50
4	A'	1371	1319	76.69
5	A'	1218	1172	118.37
6	A"	1103	1061	116.70

Atom	x (Å)	y (Å)
C1	0.011	0.741
O2	0.011	-0.569
H3	-1.095	0.968
H4	0.938	-0.862

	C1	O2	H3	H4
C1		1.3104	1.1293	1.8520
O2	1.3104		1.8936	0.9718
H3	1.1293	1.8936		2.7352
H4	1.8520	0.9718	2.7352

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: HSEh1PBE/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	-114.294291
Energy at 298.15K	-114.295696
HF Energy	-114.294291
Nuclear repulsion energy	30.650478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3421	24.68
2	A'	2748	2644	243.21
3	A'	1471	1415	48.56
4	A'	1376	1323	69.15
5	A'	1211	1165	18.76
6	A"	1025	986	31.42

Atom	x (Å)	y (Å)
C1	0.123	0.739
O2	0.123	-0.565
H3	-0.963	1.070
H4	-0.762	-0.982

	C1	O2	H3	H4
C1		1.3044	1.1355	1.9351
O2	1.3044		1.9633	0.9784
H3	1.1355	1.9633		2.0617
H4	1.9351	0.9784	2.0617

Number	Element	Mulliken
1	C	-0.154
2	O	-0.083
3	H	0.050
4	H	0.188

	x	y	z	Total
	0.264	-1.672	0.000	1.692
CHELPG
AIM
ESP

	x	y	z
x	2.517	-0.573	0.000
y	-0.573	2.432	0.000
z	0.000	0.000	1.456

<r²>	17.155
(<r²>)^1/2	4.142