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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	-113.861654
Energy at 298.15K	-113.863062
HF Energy	-113.861654
Nuclear repulsion energy	30.814002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3567	3528	68.09
2	A'	2744	2714	139.97
3	A'	1453	1437	12.40
4	A'	1354	1340	58.57
5	A'	1161	1149	125.34
6	A"	1089	1077	116.15

Atom	x (Å)	y (Å)
C1	0.011	0.736
O2	0.011	-0.564
H3	-1.093	0.969
H4	0.941	-0.872

	C1	O2	H3	H4
C1		1.3000	1.1280	1.8582
O2	1.3000		1.8889	0.9803
H3	1.1280	1.8889		2.7438
H4	1.8582	0.9803	2.7438

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: LSDA/cc-pVTZ

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	-113.854708
Energy at 298.15K	-113.856106
HF Energy	-113.854708
Nuclear repulsion energy	30.761388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3261	76.33
2	A'	2662	2633	209.76
3	A'	1416	1400	65.57
4	A'	1372	1357	26.88
5	A'	1157	1144	13.35
6	A"	1021	1010	25.39

Atom	x (Å)	y (Å)
C1	0.123	0.733
O2	0.123	-0.559
H3	-0.957	1.077
H4	-0.764	-1.005

	C1	O2	H3	H4
C1		1.2924	1.1331	1.9511
O2	1.2924		1.9602	0.9924
H3	1.1331	1.9602		2.0904
H4	1.9511	0.9924	2.0904

Number	Element	Mulliken
1	C	-0.242
2	O	-0.086
3	H	0.082
4	H	0.246

	x	y	z	Total
	0.214	-1.840	0.000	1.853
CHELPG
AIM
ESP

	x	y	z
x	3.011	-0.502	0.000
y	-0.502	2.898	0.000
z	0.000	0.000	1.945

<r²>	17.325
(<r²>)^1/2	4.162