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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	-22.194344
Energy at 298.15K	-22.195765
HF Energy	-22.194344
Nuclear repulsion energy	17.657855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4034	3681	92.67
2	A'	3079	2810	129.29
3	A'	1583	1444	59.13
4	A'	1306	1192	216.83
5	A'	1261	1151	126.17
6	A"	1093	998	215.55

Atom	x (Å)	y (Å)
C1	0.013	0.763
O2	0.013	-0.578
H3	-1.061	1.017
H4	0.883	-0.965

	C1	O2	H3	H4
C1		1.3411	1.1034	1.9348
O2	1.3411		1.9231	0.9524
H3	1.1034	1.9231		2.7765
H4	1.9348	0.9524	2.7765

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: HF/CEP-121G

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	-22.181688
Energy at 298.15K	-22.183091
HF Energy	-22.181688
Nuclear repulsion energy	17.557311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3922	3579	18.34
2	A'	2921	2665	244.35
3	A'	1541	1406	87.51
4	A'	1292	1179	150.00
5	A'	1278	1166	116.73
6	A"	989	902	76.37

Atom	x (Å)	y (Å)
C1	0.118	0.766
O2	0.118	-0.577
H3	-0.952	1.092
H4	-0.700	-1.075

	C1	O2	H3	H4
C1		1.3432	1.1183	2.0149
O2	1.3432		1.9820	0.9579
H3	1.1183	1.9820		2.1809
H4	2.0149	0.9579	2.1809

Number	Element	Mulliken
1	C	0.010
2	O	-0.499
3	H	0.071
4	H	0.418

	x	y	z	Total
	0.215	-1.100	0.000	1.121
CHELPG
AIM
ESP

	x	y	z
x	2.342	-0.559	0.000
y	-0.559	2.465	0.000
z	0.000	0.000	1.600

<r²>	15.954
(<r²>)^1/2	3.994