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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	-114.318904
Energy at 298.15K	-114.320328
HF Energy	-114.318904
Nuclear repulsion energy	30.836309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3735	3584	48.70
2	A'	2873	2757	164.03
3	A'	1549	1486	30.03
4	A'	1367	1312	74.40
5	A'	1252	1201	125.45
6	A"	1137	1091	134.14

Atom	x (Å)	y (Å)
C1	0.011	0.740
O2	0.011	-0.565
H3	-1.082	0.966
H4	0.924	-0.882

	C1	O2	H3	H4
C1		1.3053	1.1169	1.8606
O2	1.3053		1.8818	0.9656
H3	1.1169	1.8818		2.7273
H4	1.8606	0.9656	2.7273

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: HSEh1PBE/6-311G*

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	-114.309724
Energy at 298.15K	-114.311137
HF Energy	-114.309724
Nuclear repulsion energy	30.759055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3381	30.83
2	A'	2760	2648	253.67
3	A'	1503	1442	66.50
4	A'	1372	1316	64.92
5	A'	1269	1218	21.64
6	A"	1047	1005	43.90

Atom	x (Å)	y (Å)
C1	0.122	0.738
O2	0.122	-0.562
H3	-0.955	1.067
H4	-0.747	-1.004

	C1	O2	H3	H4
C1		1.2998	1.1253	1.9467
O2	1.2998		1.9518	0.9751
H3	1.1253	1.9518		2.0808
H4	1.9467	0.9751	2.0808

Number	Element	Mulliken
1	C	-0.203
2	O	-0.394
3	H	0.173
4	H	0.424

	x	y	z	Total
	0.307	-1.675	0.000	1.703
CHELPG
AIM
ESP

	x	y	z
x	2.487	-0.551	0.000
y	-0.551	2.488	0.000
z	0.000	0.000	1.527

<r²>	17.193
(<r²>)^1/2	4.146