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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	-114.462189
Energy at 298.15K	-114.463602
HF Energy	-114.462189
Nuclear repulsion energy	30.627104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3553	58.84
2	A'	2823	2734	158.59
3	A'	1512	1464	20.62
4	A'	1307	1266	56.49
5	A'	1206	1168	145.22
6	A"	1099	1064	115.43

Atom	x (Å)	y (Å)
C1	-0.004	0.729
O2	-0.004	-0.579
H3	0.969	1.127
H4	-0.918	-0.865

	C1	O2	H3	H4
C1		1.3082	1.0510	1.8373
O2	1.3082		1.9645	0.9579
H3	1.0510	1.9645		2.7440
H4	1.8373	0.9579	2.7440

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: TPSSh/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	-114.455140
Energy at 298.15K	-114.456544
HF Energy	-114.455140
Nuclear repulsion energy	30.571635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3491	3380	22.51
2	A'	2734	2647	224.67
3	A'	1476	1429	49.61
4	A'	1321	1279	51.53
5	A'	1208	1170	34.71
6	A"	1031	998	27.33

Atom	x (Å)	y (Å)
C1	0.116	0.736
O2	0.116	-0.574
H3	-0.860	1.147
H4	-0.770	-0.968

	C1	O2	H3	H4
C1		1.3097	1.0591	1.9206
O2	1.3097		1.9787	0.9698
H3	1.0591	1.9787		2.1175
H4	1.9206	0.9698	2.1175

Number	Element	Mulliken
1	C	-0.160
2	O	-0.144
3	H	0.056
4	H	0.249

	x	y	z	Total
	0.191	-1.662	0.000	1.673
CHELPG
AIM
ESP

	x	y	z
x	2.881	-0.468	0.000
y	-0.468	2.876	0.000
z	0.000	0.000	1.903

<r²>	17.356
(<r²>)^1/2	4.166