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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	-114.339388
Energy at 298.15K	-114.340807
HF Energy	-114.339388
Nuclear repulsion energy	30.854228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3749	3603	75.52
2	A'	2850	2739	149.91
3	A'	1510	1452	20.24
4	A'	1363	1310	74.25
5	A'	1221	1173	134.43
6	A"	1102	1060	118.31

Atom	x (Å)	y (Å)
C1	0.011	0.738
O2	0.011	-0.566
H3	-1.080	0.975
H4	0.927	-0.872

	C1	O2	H3	H4
C1		1.3042	1.1160	1.8520
O2	1.3042		1.8882	0.9658
H3	1.1160	1.8882		2.7272
H4	1.8520	0.9658	2.7272

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: HSEh1PBE/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	-114.332104
Energy at 298.15K	-114.333512
HF Energy	-114.332104
Nuclear repulsion energy	30.779508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3598	3458	19.79
2	A'	2765	2657	212.75
3	A'	1476	1419	51.51
4	A'	1367	1314	67.22
5	A'	1230	1182	28.84
6	A"	1029	989	28.51

Atom	x (Å)	y (Å)
C1	0.122	0.737
O2	0.122	-0.564
H3	-0.950	1.068
H4	-0.755	-0.984

	C1	O2	H3	H4
C1		1.3008	1.1221	1.9314
O2	1.3008		1.9524	0.9723
H3	1.1221	1.9524		2.0610
H4	1.9314	0.9723	2.0610

Number	Element	Mulliken
1	C	-0.187
2	O	-0.126
3	H	0.071
4	H	0.242

	x	y	z	Total
	0.179	-1.674	0.000	1.683
CHELPG
AIM
ESP

	x	y	z
x	2.832	-0.459	0.000
y	-0.459	2.804	0.000
z	0.000	0.000	1.899

<r²>	17.229
(<r²>)^1/2	4.151