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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	-114.308521
Energy at 298.15K	-114.309945
HF Energy	-114.308521
Nuclear repulsion energy	30.843515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3742	3587	49.22
2	A'	2875	2756	163.00
3	A'	1549	1485	30.25
4	A'	1372	1315	76.05
5	A'	1252	1200	123.73
6	A"	1137	1090	133.85

Atom	x (Å)	y (Å)
C1	0.011	0.740
O2	0.011	-0.565
H3	-1.083	0.965
H4	0.924	-0.881

	C1	O2	H3	H4
C1		1.3049	1.1173	1.8597
O2	1.3049		1.8814	0.9655
H3	1.1173	1.8814		2.7267
H4	1.8597	0.9655	2.7267

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: PBE1PBE/6-311G*

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	-114.299317
Energy at 298.15K	-114.300730
HF Energy	-114.299317
Nuclear repulsion energy	30.765522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3388	29.18
2	A'	2761	2647	251.96
3	A'	1503	1441	65.83
4	A'	1376	1319	66.37
5	A'	1271	1218	21.47
6	A"	1048	1004	44.24

Atom	x (Å)	y (Å)
C1	0.122	0.738
O2	0.122	-0.561
H3	-0.955	1.066
H4	-0.747	-1.003

	C1	O2	H3	H4
C1		1.2995	1.1257	1.9458
O2	1.2995		1.9515	0.9747
H3	1.1257	1.9515		2.0795
H4	1.9458	0.9747	2.0795

Number	Element	Mulliken
1	C	-0.202
2	O	-0.395
3	H	0.173
4	H	0.425

	x	y	z	Total
	0.310	-1.680	0.000	1.709
CHELPG
AIM
ESP

	x	y	z
x	2.488	-0.549	0.000
y	-0.549	2.485	0.000
z	0.000	0.000	1.525

<r²>	17.186
(<r²>)^1/2	4.146