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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	-114.377959
Energy at 298.15K	-114.379375
HF Energy	-114.377959
Nuclear repulsion energy	30.735450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3727	3584	56.35
2	A'	2815	2707	147.86
3	A'	1518	1459	19.72
4	A'	1355	1302	58.00
5	A'	1217	1170	126.92
6	A"	1102	1060	107.05

Atom	x (Å)	y (Å)
C1	0.011	0.742
O2	0.011	-0.568
H3	-1.090	0.966
H4	0.932	-0.868

	C1	O2	H3	H4
C1		1.3099	1.1243	1.8546
O2	1.3099		1.8887	0.9681
H3	1.1243	1.8887		2.7301
H4	1.8546	0.9681	2.7301

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: B3PW91/6-31G(2df,p)

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	-114.371102
Energy at 298.15K	-114.372507
HF Energy	-114.371102
Nuclear repulsion energy	30.692017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3569	3431	18.22
2	A'	2739	2633	207.74
3	A'	1482	1424	47.41
4	A'	1366	1313	55.12
5	A'	1222	1175	29.91
6	A"	1028	988	32.25

Atom	x (Å)	y (Å)
C1	0.122	0.740
O2	0.122	-0.564
H3	-0.959	1.065
H4	-0.754	-0.991

	C1	O2	H3	H4
C1		1.3041	1.1288	1.9398
O2	1.3041		1.9554	0.9747
H3	1.1288	1.9554		2.0661
H4	1.9398	0.9747	2.0661

Number	Element	Mulliken
1	C	-0.223
2	O	-0.243
3	H	0.123
4	H	0.343

	x	y	z	Total
	0.328	-1.670	0.000	1.702
CHELPG
AIM
ESP

	x	y	z
x	2.539	-0.567	0.000
y	-0.567	2.522	0.000
z	0.000	0.000	1.612

<r²>	17.080
(<r²>)^1/2	4.133