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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	-113.839087
Energy at 298.15K	-113.840520
HF Energy	-113.839087
Nuclear repulsion energy	31.214668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4092	3725	125.55
2	A'	3060	2786	124.73
3	A'	1606	1462	43.78
4	A'	1437	1308	143.13
5	A'	1315	1197	145.01
6	A"	1111	1012	137.78

Atom	x (Å)	y (Å)
C1	0.011	0.730
O2	0.011	-0.561
H3	-1.054	0.995
H4	0.898	-0.886

	C1	O2	H3	H4
C1		1.2911	1.0973	1.8431
O2	1.2911		1.8857	0.9441
H3	1.0973	1.8857		2.7104
H4	1.8431	0.9441	2.7104

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: HF/aug-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	-113.830628
Energy at 298.15K	-113.832049
HF Energy	-113.830628
Nuclear repulsion energy	31.099768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4031	3670	54.15
2	A'	2968	2702	183.01
3	A'	1580	1438	52.11
4	A'	1428	1300	193.03
5	A'	1344	1224	20.67
6	A"	1029	937	32.29

Atom	x (Å)	y (Å)
C1	0.119	0.732
O2	0.119	-0.561
H3	-0.933	1.069
H4	-0.735	-0.970

	C1	O2	H3	H4
C1		1.2930	1.1044	1.9041
O2	1.2930		1.9398	0.9466
H3	1.1044	1.9398		2.0484
H4	1.9041	0.9466	2.0484

Number	Element	Mulliken
1	C	-0.470
2	O	-0.218
3	H	0.437
4	H	0.251

	x	y	z	Total
	0.063	-1.415	0.000	1.417
CHELPG
AIM
ESP

	x	y	z
x	2.850	-0.246	0.000
y	-0.246	2.986	0.000
z	0.000	0.000	2.328

<r²>	17.151
(<r²>)^1/2	4.141