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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	-114.102647
Energy at 298.15K	-114.104067
HF Energy	-113.798131
Nuclear repulsion energy	30.594475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3569	109.87
2	A'	3019	2840	126.41
3	A'	1530	1439	32.49
4	A'	1349	1269	101.07
5	A'	1223	1150	131.14
6	A"	1134	1067	132.73

Atom	x (Å)	y (Å)
C1	0.010	0.748
O2	0.010	-0.573
H3	-1.072	0.972
H4	0.933	-0.875

	C1	O2	H3	H4
C1		1.3214	1.1054	1.8671
O2	1.3214		1.8868	0.9707
H3	1.1054	1.8868		2.7263
H4	1.8671	0.9707	2.7263

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP2/6-31+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	-114.092118
Energy at 298.15K	-114.093525
HF Energy	-113.787910
Nuclear repulsion energy	30.501753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3671	3453	21.90
2	A'	2908	2735	204.13
3	A'	1490	1402	55.98
4	A'	1347	1267	109.61
5	A'	1232	1159	38.86
6	A"	1041	980	39.67

Atom	x (Å)	y (Å)
C1	0.122	0.749
O2	0.122	-0.570
H3	-0.947	1.059
H4	-0.760	-0.989

	C1	O2	H3	H4
C1		1.3192	1.1134	1.9488
O2	1.3192		1.9492	0.9761
H3	1.1134	1.9492		2.0570
H4	1.9488	0.9761	2.0570