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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	-113.167903
Energy at 298.15K	-113.169297
HF Energy	-113.167903
Nuclear repulsion energy	29.829203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3226	14.02
2	A'	2609	2562	167.93
3	A'	1460	1434	28.07
4	A'	1239	1217	4.22
5	A'	1133	1112	155.15
6	A"	1083	1064	141.61

Atom	x (Å)	y (Å)
C1	0.011	0.767
O2	0.011	-0.582
H3	-1.118	0.971
H4	0.964	-0.914

	C1	O2	H3	H4
C1		1.3487	1.1478	1.9322
O2	1.3487		1.9206	1.0095
H3	1.1478	1.9206		2.8094
H4	1.9322	1.0095	2.8094

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: LSDA/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	-113.160265
Energy at 298.15K	-113.161645
HF Energy	-113.160265
Nuclear repulsion energy	29.927161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2759	2709	290.95
2	A'	2455	2411	319.71
3	A'	1386	1361	113.46
4	A'	1296	1272	2.13
5	A'	1096	1076	18.32
6	A"	1019	1000	34.82

Atom	x (Å)	y (Å)
C1	0.124	0.753
O2	0.124	-0.568
H3	-0.972	1.123
H4	-0.768	-1.100

	C1	O2	H3	H4
C1		1.3213	1.1566	2.0569
O2	1.3213		2.0149	1.0387
H3	1.1566	2.0149		2.2322
H4	2.0569	1.0387	2.2322

Number	Element	Mulliken
1	C	-0.101
2	O	-0.464
3	H	0.165
4	H	0.400

	x	y	z	Total
	0.500	-1.828	0.000	1.895
CHELPG
AIM
ESP

	x	y	z
x	2.406	-0.751	0.000
y	-0.751	2.263	0.000
z	0.000	0.000	1.150

<r²>	17.731
(<r²>)^1/2	4.211