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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	-113.734049
Energy at 298.15K	-113.735457
HF Energy	-113.734049
Nuclear repulsion energy	29.979999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3374	41.81
2	A'	2785	2639	162.81
3	A'	1521	1442	32.31
4	A'	1275	1208	2.03
5	A'	1206	1143	204.24
6	A"	1094	1037	157.44

Atom	x (Å)	y (Å)
C1	-0.004	0.738
O2	-0.004	-0.584
H3	0.973	1.138
H4	-0.919	-0.898

	C1	O2	H3	H4
C1		1.3216	1.0555	1.8749
O2	1.3216		1.9794	0.9677
H3	1.0555	1.9794		2.7796
H4	1.8749	0.9677	2.7796

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: wB97X-D/3-21G*

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	-113.724385
Energy at 298.15K	-113.725781
HF Energy	-113.724385
Nuclear repulsion energy	29.973413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3346	3171	15.07
2	A'	2625	2488	248.66
3	A'	1470	1394	79.75
4	A'	1301	1233	20.89
5	A'	1208	1145	76.05
6	A"	1019	966	48.61

Atom	x (Å)	y (Å)
C1	0.115	0.746
O2	0.115	-0.579
H3	-0.853	1.182
H4	-0.759	-1.025

	C1	O2	H3	H4
C1		1.3245	1.0618	1.9742
O2	1.3245		2.0091	0.9811
H3	1.0618	2.0091		2.2081
H4	1.9742	0.9811	2.2081

Number	Element	Mulliken
1	C	-0.038
2	O	-0.535
3	H	0.166
4	H	0.408

	x	y	z	Total
	-0.420	-1.551	0.000	1.607
CHELPG
AIM
ESP

	x	y	z
x	2.205	0.706	0.000
y	0.706	2.197	0.000
z	0.000	0.000	1.140

<r²>	17.602
(<r²>)^1/2	4.196