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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	-113.858854
Energy at 298.15K	-113.860264
HF Energy	-113.858854
Nuclear repulsion energy	30.816621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3514	61.37
2	A'	2761	2729	134.72
3	A'	1451	1434	18.58
4	A'	1355	1339	73.46
5	A'	1156	1143	101.92
6	A"	1105	1092	123.37

Atom	x (Å)	y (Å)
C1	0.011	0.737
O2	0.011	-0.563
H3	-1.093	0.966
H4	0.938	-0.885

	C1	O2	H3	H4
C1		1.2991	1.1277	1.8682
O2	1.2991		1.8858	0.9818
H3	1.1277	1.8858		2.7485
H4	1.8682	0.9818	2.7485

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: LSDA/TZVP

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	-113.849483
Energy at 298.15K	-113.850876
HF Energy	-113.849483
Nuclear repulsion energy	30.744178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3202	110.42
2	A'	2657	2626	221.17
3	A'	1411	1395	76.54
4	A'	1362	1346	22.63
5	A'	1131	1118	14.98
6	A"	1019	1007	35.62

Atom	x (Å)	y (Å)
C1	0.122	0.734
O2	0.122	-0.557
H3	-0.959	1.076
H4	-0.755	-1.027

	C1	O2	H3	H4
C1		1.2914	1.1343	1.9682
O2	1.2914		1.9586	0.9957
H3	1.1343	1.9586		2.1127
H4	1.9682	0.9957	2.1127

Number	Element	Mulliken
1	C	-0.231
2	O	-0.219
3	H	0.111
4	H	0.340

	x	y	z	Total
	0.231	-1.899	0.000	1.913
CHELPG
AIM
ESP

	x	y	z
x	3.019	-0.508	0.000
y	-0.508	2.969	0.000
z	0.000	0.000	1.941

<r²>	17.475
(<r²>)^1/2	4.180