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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	-114.387233
Energy at 298.15K	-114.388652
HF Energy	-114.387233
Nuclear repulsion energy	30.751662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3821	3640	98.45
2	A'	2898	2761	139.78
3	A'	1518	1446	38.06
4	A'	1370	1305	116.84
5	A'	1231	1172	121.58
6	A"	1099	1047	136.15

Atom	x (Å)	y (Å)
C1	-0.004	0.727
O2	-0.004	-0.578
H3	0.970	1.127
H4	-0.915	-0.869

	C1	O2	H3	H4
C1		1.3048	1.0531	1.8380
O2	1.3048		1.9635	0.9567
H3	1.0531	1.9635		2.7459
H4	1.8380	0.9567	2.7459

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: wB97X-D/cc-pVDZ

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	-114.377092
Energy at 298.15K	-114.378496
HF Energy	-114.377092
Nuclear repulsion energy	30.646466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3679	3505	16.37
2	A'	2783	2651	223.44
3	A'	1472	1402	66.38
4	A'	1365	1300	112.34
5	A'	1233	1174	29.08
6	A"	1007	959	38.22

Atom	x (Å)	y (Å)
C1	0.116	0.734
O2	0.116	-0.573
H3	-0.860	1.147
H4	-0.766	-0.968

	C1	O2	H3	H4
C1		1.3077	1.0601	1.9177
O2	1.3077		1.9783	0.9669
H3	1.0601	1.9783		2.1175
H4	1.9177	0.9669	2.1175

Number	Element	Mulliken
1	C	-0.101
2	O	-0.409
3	H	0.103
4	H	0.407

	x	y	z	Total
	-0.149	-1.662	0.000	1.669
CHELPG
AIM
ESP

	x	y	z
x	2.786	0.321	0.000
y	0.321	3.069	0.000
z	0.000	0.000	2.008

<r²>	17.489
(<r²>)^1/2	4.182