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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	-114.107981
Energy at 298.15K	-114.109405
HF Energy	-113.799277
Nuclear repulsion energy	30.589757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3759	3573	101.26
2	A'	2927	2781	173.85
3	A'	1530	1454	18.35
4	A'	1376	1308	70.25
5	A'	1223	1163	125.99
6	A"	1136	1079	118.92

Atom	x (Å)	y (Å)
C1	0.010	0.744
O2	0.010	-0.574
H3	-1.091	0.971
H4	0.944	-0.844

	C1	O2	H3	H4
C1		1.3185	1.1245	1.8430
O2	1.3185		1.8975	0.9723
H3	1.1245	1.8975		2.7274
H4	1.8430	0.9723	2.7274

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP2=FULL/cc-pVDZ

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	-114.099975
Energy at 298.15K	-114.101388
HF Energy	-113.791458
Nuclear repulsion energy	30.551718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3654	3473	24.54
2	A'	2829	2689	241.83
3	A'	1495	1421	37.23
4	A'	1382	1313	86.49
5	A'	1236	1175	29.38
6	A"	1055	1002	33.03

Atom	x (Å)	y (Å)
C1	0.124	0.743
O2	0.124	-0.570
H3	-0.961	1.066
H4	-0.772	-0.958

	C1	O2	H3	H4
C1		1.3130	1.1321	1.9227
O2	1.3130		1.9634	0.9766
H3	1.1321	1.9634		2.0332
H4	1.9227	0.9766	2.0332