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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	-114.240911
Energy at 298.15K	-114.242316
HF Energy	-114.240911
Nuclear repulsion energy	30.061482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3637	3479	45.41
2	A'	2831	2708	169.80
3	A'	1508	1442	34.47
4	A'	1251	1197	33.71
5	A'	1192	1140	200.64
6	A"	1091	1044	173.43

Atom	x (Å)	y (Å)
C1	0.012	0.766
O2	0.012	-0.581
H3	-1.090	0.990
H4	0.921	-0.940

	C1	O2	H3	H4
C1		1.3463	1.1247	1.9325
O2	1.3463		1.9185	0.9771
H3	1.1247	1.9185		2.7869
H4	1.9325	0.9771	2.7869

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	-114.230917
Energy at 298.15K	-114.232309
HF Energy	-114.230917
Nuclear repulsion energy	30.025403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3356	3210	40.09
2	A'	2664	2549	269.65
3	A'	1449	1386	86.30
4	A'	1284	1229	34.68
5	A'	1185	1134	61.50
6	A"	1013	969	59.56

Atom	x (Å)	y (Å)
C1	0.121	0.762
O2	0.121	-0.573
H3	-0.968	1.094
H4	-0.726	-1.086

	C1	O2	H3	H4
C1		1.3347	1.1386	2.0324
O2	1.3347		1.9912	0.9900
H3	1.1386	1.9912		2.1933
H4	2.0324	0.9900	2.1933

Number	Element	Mulliken
1	C	-0.007
2	O	-0.540
3	H	0.126
4	H	0.421

	x	y	z	Total
	0.436	-1.449	0.000	1.513
CHELPG
AIM
ESP

	x	y	z
x	2.351	-0.668	0.000
y	-0.668	2.415	0.000
z	0.000	0.000	1.261

<r²>	17.680
(<r²>)^1/2	4.205