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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	-114.342569
Energy at 298.15K	-114.343986
HF Energy	-114.342569
Nuclear repulsion energy	30.872405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3744	3601	79.76
2	A'	2864	2755	131.53
3	A'	1504	1447	21.82
4	A'	1358	1306	85.28
5	A'	1218	1171	135.34
6	A"	1097	1055	114.74

Atom	x (Å)	y (Å)
C1	0.011	0.737
O2	0.011	-0.566
H3	-1.077	0.978
H4	0.925	-0.877

	C1	O2	H3	H4
C1		1.3030	1.1142	1.8550
O2	1.3030		1.8888	0.9660
H3	1.1142	1.8888		2.7296
H4	1.8550	0.9660	2.7296

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: HSEh1PBE/aug-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	-114.334947
Energy at 298.15K	-114.336353
HF Energy	-114.334947
Nuclear repulsion energy	30.776058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3593	3456	18.60
2	A'	2777	2671	192.80
3	A'	1469	1413	50.92
4	A'	1359	1308	72.22
5	A'	1225	1178	31.75
6	A"	1024	985	26.60

Atom	x (Å)	y (Å)
C1	0.122	0.737
O2	0.122	-0.564
H3	-0.948	1.071
H4	-0.755	-0.986

	C1	O2	H3	H4
C1		1.3010	1.1205	1.9329
O2	1.3010		1.9536	0.9725
H3	1.1205	1.9536		2.0657
H4	1.9329	0.9725	2.0657

Number	Element	Mulliken
1	C	-0.408
2	O	-0.145
3	H	0.324
4	H	0.229

	x	y	z	Total
	0.127	-1.690	0.000	1.695
CHELPG
AIM
ESP

	x	y	z
x	3.241	-0.254	0.000
y	-0.254	3.377	0.000
z	0.000	0.000	2.508

<r²>	17.399
(<r²>)^1/2	4.171