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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	-114.332060
Energy at 298.15K	-114.333464
HF Energy	-114.332060
Nuclear repulsion energy	30.511775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3559	3519	56.21
2	A'	2744	2713	148.38
3	A'	1462	1446	19.03
4	A'	1280	1266	52.95
5	A'	1167	1154	136.43
6	A"	1074	1062	106.21

Atom	x (Å)	y (Å)
C1	0.011	0.747
O2	0.011	-0.573
H3	-1.092	0.976
H4	0.941	-0.877

	C1	O2	H3	H4
C1		1.3194	1.1261	1.8713
O2	1.3194		1.9009	0.9790
H3	1.1261	1.9009		2.7506
H4	1.8713	0.9790	2.7506

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: PBEPBEultrafine/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	-114.325194
Energy at 298.15K	-114.326584
HF Energy	-114.325194
Nuclear repulsion energy	30.440442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3286	58.81
2	A'	2659	2630	213.30
3	A'	1420	1404	49.23
4	A'	1296	1282	37.17
5	A'	1150	1138	21.62
6	A"	1005	994	23.62

Atom	x (Å)	y (Å)
C1	0.123	0.745
O2	0.123	-0.569
H3	-0.957	1.082
H4	-0.766	-1.002

	C1	O2	H3	H4
C1		1.3135	1.1317	1.9606
O2	1.3135		1.9725	0.9896
H3	1.1317	1.9725		2.0929
H4	1.9606	0.9896	2.0929

Number	Element	Mulliken
1	C	-0.384
2	O	-0.120
3	H	0.284
4	H	0.220

	x	y	z	Total
	0.158	-1.761	0.000	1.768
CHELPG
AIM
ESP

	x	y	z
x	3.522	-0.250	0.000
y	-0.250	3.626	0.000
z	0.000	0.000	2.636

<r²>	17.723
(<r²>)^1/2	4.210