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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	-114.280287
Energy at 298.15K	-114.281688
HF Energy	-114.280287
Nuclear repulsion energy	30.317471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3566	3518	30.82
2	A'	2699	2662	180.97
3	A'	1481	1461	25.45
4	A'	1289	1272	43.94
5	A'	1162	1146	121.29
6	A"	1083	1068	109.49

Atom	x (Å)	y (Å)
C1	0.011	0.753
O2	0.011	-0.577
H3	-1.108	0.959
H4	0.951	-0.865

	C1	O2	H3	H4
C1		1.3299	1.1377	1.8707
O2	1.3299		1.9001	0.9825
H3	1.1377	1.9001		2.7500
H4	1.8707	0.9825	2.7500

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: PBEPBE/6-31G**

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	-114.272967
Energy at 298.15K	-114.274354
HF Energy	-114.272967
Nuclear repulsion energy	30.306697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3231	86.47
2	A'	2609	2573	263.08
3	A'	1434	1414	50.66
4	A'	1312	1294	29.96
5	A'	1150	1134	19.07
6	A"	1006	993	34.19

Atom	x (Å)	y (Å)
C1	0.124	0.749
O2	0.124	-0.569
H3	-0.971	1.077
H4	-0.763	-1.020

	C1	O2	H3	H4
C1		1.3177	1.1426	1.9785
O2	1.3177		1.9764	0.9951
H3	1.1426	1.9764		2.1066
H4	1.9785	0.9951	2.1066

Number	Element	Mulliken
1	C	-0.084
2	O	-0.345
3	H	0.083
4	H	0.346

	x	y	z	Total
	0.431	-1.716	0.000	1.769
CHELPG
AIM
ESP

	x	y	z
x	2.574	-0.636	0.000
y	-0.636	2.479	0.000
z	0.000	0.000	1.377

<r²>	17.375
(<r²>)^1/2	4.168