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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	-114.276161
Energy at 298.15K	-114.277579
HF Energy	-114.276161
Nuclear repulsion energy	30.684302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3516	52.70
2	A'	2856	2714	168.75
3	A'	1542	1465	32.19
4	A'	1374	1306	74.34
5	A'	1232	1171	123.78
6	A"	1113	1058	122.89

Atom	x (Å)	y (Å)
C1	0.011	0.743
O2	0.011	-0.569
H3	-1.089	0.963
H4	0.936	-0.869

	C1	O2	H3	H4
C1		1.3123	1.1219	1.8587
O2	1.3123		1.8861	0.9727
H3	1.1219	1.8861		2.7308
H4	1.8587	0.9727	2.7308

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: PBE1PBE/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	-114.267793
Energy at 298.15K	-114.269199
HF Energy	-114.267793
Nuclear repulsion energy	30.632527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3335	24.43
2	A'	2758	2621	246.07
3	A'	1497	1423	55.02
4	A'	1383	1314	65.14
5	A'	1252	1189	26.80
6	A"	1032	980	40.82

Atom	x (Å)	y (Å)
C1	0.122	0.742
O2	0.122	-0.564
H3	-0.959	1.064
H4	-0.755	-1.003

	C1	O2	H3	H4
C1		1.3056	1.1284	1.9525
O2	1.3056		1.9546	0.9808
H3	1.1284	1.9546		2.0772
H4	1.9525	0.9808	2.0772

Number	Element	Mulliken
1	C	-0.106
2	O	-0.471
3	H	0.129
4	H	0.448

	x	y	z	Total
	0.386	-1.633	0.000	1.678
CHELPG
AIM
ESP

	x	y	z
x	2.402	-0.607	0.000
y	-0.607	2.344	0.000
z	0.000	0.000	1.348

<r²>	17.133
(<r²>)^1/2	4.139