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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	-114.096893
Energy at 298.15K	-114.098316
HF Energy	-113.790282
Nuclear repulsion energy	30.620999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3799	3550	75.14
2	A'	2971	2776	161.96
3	A'	1547	1445	25.39
4	A'	1374	1284	69.98
5	A'	1227	1146	136.39
6	A"	1144	1069	124.04

Atom	x (Å)	y (Å)
C1	0.010	0.747
O2	0.010	-0.573
H3	-1.078	0.964
H4	0.936	-0.860

	C1	O2	H3	H4
C1		1.3202	1.1098	1.8545
O2	1.3202		1.8839	0.9695
H3	1.1098	1.8839		2.7177
H4	1.8545	0.9695	2.7177

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP2=FULL/6-31G**

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	-114.088224
Energy at 298.15K	-114.089638
HF Energy	-113.781750
Nuclear repulsion energy	30.574356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3685	3443	13.95
2	A'	2870	2682	229.16
3	A'	1515	1415	44.01
4	A'	1381	1290	83.52
5	A'	1260	1178	41.41
6	A"	1062	992	42.94

Atom	x (Å)	y (Å)
C1	0.122	0.746
O2	0.122	-0.569
H3	-0.951	1.058
H4	-0.760	-0.983

	C1	O2	H3	H4
C1		1.3147	1.1171	1.9405
O2	1.3147		1.9486	0.9742
H3	1.1171	1.9486		2.0494
H4	1.9405	0.9742	2.0494