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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	-114.286205
Energy at 298.15K	-114.287623
HF Energy	-114.286205
Nuclear repulsion energy	30.676854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3693	3512	51.66
2	A'	2853	2713	170.88
3	A'	1541	1466	32.26
4	A'	1369	1302	73.59
5	A'	1232	1172	124.57
6	A"	1112	1058	122.62

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		1.3128	1.1218	1.8595
O2	1.3128		1.8865	0.9727
H3	1.1218	1.8865		2.7314
H4	1.8595	0.9727	2.7314

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: HSEh1PBE/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	-114.277870
Energy at 298.15K	-114.279276
HF Energy	-114.277870
Nuclear repulsion energy	30.625941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3327	25.83
2	A'	2756	2621	248.91
3	A'	1497	1424	55.60
4	A'	1379	1311	63.69
5	A'	1250	1189	27.02
6	A"	1031	981	40.78

Atom	x (Å)	y (Å)
C1	0.122	0.742
O2	0.122	-0.564
H3	-0.959	1.065
H4	-0.755	-1.004

	C1	O2	H3	H4
C1		1.3059	1.1283	1.9533
O2	1.3059		1.9549	0.9810
H3	1.1283	1.9549		2.0783
H4	1.9533	0.9810	2.0783

Number	Element	Mulliken
1	C	-0.104
2	O	-0.470
3	H	0.128
4	H	0.447

	x	y	z	Total
	0.389	-1.629	0.000	1.675
CHELPG
AIM
ESP

	x	y	z
x	2.405	-0.610	0.000
y	-0.610	2.346	0.000
z	0.000	0.000	1.349

<r²>	17.137
(<r²>)^1/2	4.140