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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	-113.799529
Energy at 298.15K	-113.800962
HF Energy	-113.799529
Nuclear repulsion energy	31.116312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4127	3731	138.46
2	A'	3106	2809	129.85
3	A'	1618	1463	60.04
4	A'	1446	1307	169.14
5	A'	1319	1192	131.47
6	A"	1122	1015	157.68

Atom	x (Å)	y (Å)
C1	0.011	0.734
O2	0.011	-0.563
H3	-1.055	0.991
H4	0.899	-0.891

	C1	O2	H3	H4
C1		1.2963	1.0972	1.8511
O2	1.2963		1.8848	0.9467
H3	1.0972	1.8848		2.7133
H4	1.8511	0.9467	2.7133

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: HF/6-31+G**

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	-113.789156
Energy at 298.15K	-113.790575
HF Energy	-113.789156
Nuclear repulsion energy	31.003172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4055	3666	55.70
2	A'	2997	2710	209.45
3	A'	1585	1433	63.59
4	A'	1440	1302	224.84
5	A'	1336	1208	16.12
6	A"	1027	928	46.05

Atom	x (Å)	y (Å)
C1	0.119	0.736
O2	0.119	-0.562
H3	-0.936	1.064
H4	-0.732	-0.984

	C1	O2	H3	H4
C1		1.2976	1.1051	1.9182
O2	1.2976		1.9382	0.9495
H3	1.1051	1.9382		2.0575
H4	1.9182	0.9495	2.0575

Number	Element	Mulliken
1	C	0.024
2	O	-0.508
3	H	0.079
4	H	0.405

	x	y	z	Total
	0.114	-1.374	0.000	1.379
CHELPG
AIM
ESP

	x	y	z
x	2.490	-0.344	0.000
y	-0.344	2.681	0.000
z	0.000	0.000	1.844

<r²>	17.253
(<r²>)^1/2	4.154