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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	-114.293013
Energy at 298.15K	-114.294430
HF Energy	-114.293013
Nuclear repulsion energy	30.700789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3760	3589	56.22
2	A'	2833	2704	168.99
3	A'	1524	1454	29.74
4	A'	1371	1308	75.70
5	A'	1218	1162	126.22
6	A"	1106	1055	121.90

Atom	x (Å)	y (Å)
C1	0.011	0.743
O2	0.011	-0.569
H3	-1.090	0.965
H4	0.933	-0.868

	C1	O2	H3	H4
C1		1.3121	1.1232	1.8557
O2	1.3121		1.8884	0.9691
H3	1.1232	1.8884		2.7297
H4	1.8557	0.9691	2.7297

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: HSEh1PBE/6-31G**

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	-114.284898
Energy at 298.15K	-114.286302
HF Energy	-114.284898
Nuclear repulsion energy	30.653321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3585	3421	22.17
2	A'	2739	2614	243.45
3	A'	1483	1416	53.73
4	A'	1378	1315	68.48
5	A'	1229	1173	27.77
6	A"	1026	979	40.05

Atom	x (Å)	y (Å)
C1	0.122	0.741
O2	0.122	-0.564
H3	-0.960	1.065
H4	-0.752	-0.999

	C1	O2	H3	H4
C1		1.3055	1.1295	1.9474
O2	1.3055		1.9557	0.9763
H3	1.1295	1.9557		2.0741
H4	1.9474	0.9763	2.0741

Number	Element	Mulliken
1	C	-0.064
2	O	-0.388
3	H	0.091
4	H	0.360

	x	y	z	Total
	0.384	-1.627	0.000	1.672
CHELPG
AIM
ESP

	x	y	z
x	2.434	-0.612	0.000
y	-0.612	2.376	0.000
z	0.000	0.000	1.371

<r²>	17.116
(<r²>)^1/2	4.137