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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	-113.756425
Energy at 298.15K	-113.757840
HF Energy	-113.756425
Nuclear repulsion energy	30.367241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4063	3656	110.53
2	A'	3145	2831	140.30
3	A'	1581	1422	60.43
4	A'	1316	1184	211.75
5	A'	1264	1138	147.25
6	A"	1087	979	228.40

Atom	x (Å)	y (Å)
C1	0.012	0.760
O2	0.012	-0.577
H3	-1.054	1.023
H4	0.880	-0.970

	C1	O2	H3	H4
C1		1.3369	1.0982	1.9358
O2	1.3369		1.9227	0.9527
H3	1.0982	1.9227		2.7775
H4	1.9358	0.9527	2.7775

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: HF/LANL2DZ

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	-113.744297
Energy at 298.15K	-113.745697
HF Energy	-113.744297
Nuclear repulsion energy	30.230403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3958	3562	27.95
2	A'	2984	2685	238.62
3	A'	1542	1388	95.59
4	A'	1309	1178	189.40
5	A'	1280	1152	74.75
6	A"	991	892	73.58

Atom	x (Å)	y (Å)
C1	0.117	0.762
O2	0.117	-0.575
H3	-0.943	1.098
H4	-0.698	-1.077

	C1	O2	H3	H4
C1		1.3371	1.1123	2.0116
O2	1.3371		1.9807	0.9575
H3	1.1123	1.9807		2.1887
H4	2.0116	0.9575	2.1887

Number	Element	Mulliken
1	C	0.007
2	O	-0.555
3	H	0.111
4	H	0.438

	x	y	z	Total
	0.247	-1.106	0.000	1.133
CHELPG
AIM
ESP

	x	y	z
x	2.061	-0.561	0.000
y	-0.561	2.295	0.000
z	0.000	0.000	1.400

<r²>	17.712
(<r²>)^1/2	4.209