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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	CS	¹A^'

	hartrees
Energy at 0K	-189.468808
Energy at 298.15K	-189.471550
HF Energy	-188.841516
Nuclear repulsion energy	70.755855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3880	3880	77.99
2	A'	3137	3137	31.21
3	A'	1899	1899	390.48
4	A'	1445	1445	5.74
5	A'	1346	1346	17.32
6	A'	1181	1181	267.55
7	A'	650	650	49.46
8	A"	1090	1090	1.08
9	A"	675	675	147.00

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.022	-0.439
O3	1.150	0.110
H4	-0.370	1.447
H5	-0.653	-1.327

	C1	O2	O3	H4	H5
C1		1.3341	1.1903	1.0925	1.8635
O2	1.3341		2.2396	1.9951	0.9614
O3	1.1903	2.2396		2.0238	2.3048
H4	1.0925	1.9951	2.0238		2.7877
H5	1.8635	0.9614	2.3048	2.7877

All results from a given calculation for HCOOH (Formic acid)

using model chemistry: MP3/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

	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	-189.462058
Energy at 298.15K
HF Energy	-188.833867
Nuclear repulsion energy	70.518405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3946	3946	86.40
2	A'	3059	3059	56.74
3	A'	1939	1939	325.98
4	A'	1461	1461	1.39
5	A'	1325	1325	346.17
6	A'	1157	1157	38.60
7	A'	681	681	10.23
8	A"	1069	1069	0.04
9	A"	522	522	90.44

Atom	x (Å)	y (Å)
C1	0.000	0.382
O2	-0.890	-0.621
O3	1.169	0.195
H4	-0.457	1.381
H5	-1.778	-0.267

	C1	O2	O3	H4	H5
C1		1.3410	1.1840	1.0984	1.8932
O2	1.3410		2.2148	2.0481	0.9565
O3	1.1840	2.2148		2.0129	2.9836
H4	1.0984	2.0481	2.0129		2.1122
H5	1.8932	0.9565	2.9836	2.1122

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.434		O2	C1	O3	124.953
O2	C1	H4	110.211		O3	C1	H4	124.836

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.854		O2	C1	O3	122.477
O2	C1	H4	113.824		O3	C1	H4	123.699