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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	-114.332132
Energy at 298.15K	-114.333550
HF Energy	-114.332132
Nuclear repulsion energy	30.875318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3750	3606	80.34
2	A'	2864	2754	131.08
3	A'	1504	1446	21.78
4	A'	1363	1310	86.70
5	A'	1217	1170	133.87
6	A"	1097	1055	114.52

Atom	x (Å)	y (Å)
C1	0.011	0.737
O2	0.011	-0.566
H3	-1.078	0.978
H4	0.926	-0.875

	C1	O2	H3	H4
C1		1.3028	1.1148	1.8541
O2	1.3028		1.8887	0.9661
H3	1.1148	1.8887		2.7293
H4	1.8541	0.9661	2.7293

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: PBE1PBE/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	-114.324494
Energy at 298.15K	-114.325901
HF Energy	-114.324494
Nuclear repulsion energy	30.779247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3603	3464	18.33
2	A'	2777	2670	192.48
3	A'	1469	1412	50.00
4	A'	1364	1311	73.86
5	A'	1225	1178	31.55
6	A"	1024	985	26.68

Atom	x (Å)	y (Å)
C1	0.122	0.737
O2	0.122	-0.564
H3	-0.949	1.070
H4	-0.755	-0.984

	C1	O2	H3	H4
C1		1.3008	1.1211	1.9319
O2	1.3008		1.9534	0.9724
H3	1.1211	1.9534		2.0637
H4	1.9319	0.9724	2.0637

Number	Element	Mulliken
1	C	-0.417
2	O	-0.139
3	H	0.328
4	H	0.228

	x	y	z	Total
	0.128	-1.694	0.000	1.699
CHELPG
AIM
ESP

	x	y	z
x	3.246	-0.250	0.000
y	-0.250	3.377	-0.000
z	0.000	-0.000	2.508

<r²>	17.395
(<r²>)^1/2	4.171