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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	-189.511452
Energy at 298.15K	-189.514207
HF Energy	-188.842707
Nuclear repulsion energy	70.862415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3880	3619	74.45
2	A'	3154	2941	37.01
3	A'	1919	1789	359.55
4	A'	1462	1364	6.18
5	A'	1360	1269	16.78
6	A'	1186	1106	258.10
7	A'	655	611	50.46
8	A"	1113	1038	0.81
9	A"	682	636	146.16

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-1.021	-0.439
O3	1.148	0.111
H4	-0.370	1.439
H5	-0.646	-1.323

	C1	O2	O3	H4	H5
C1		1.3329	1.1886	1.0860	1.8574
O2	1.3329		2.2378	1.9877	0.9607
O3	1.1886	2.2378		2.0171	2.2971
H4	1.0860	1.9877	2.0171		2.7763
H5	1.8574	0.9607	2.2971	2.7763

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

using model chemistry: MP3=FULL/cc-pVTZ

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	-189.504448
Energy at 298.15K
HF Energy	-188.834736
Nuclear repulsion energy	70.623010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3947	3681	81.68
2	A'	3075	2868	66.29
3	A'	1960	1828	298.79
4	A'	1484	1384	1.31
5	A'	1335	1245	339.74
6	A'	1171	1092	38.00
7	A'	690	643	10.51
8	A"	1092	1019	0.18
9	A"	521	486	88.77

Atom	x (Å)	y (Å)
C1	0.000	0.380
O2	-0.890	-0.621
O3	1.168	0.197
H4	-0.456	1.372
H5	-1.773	-0.258

	C1	O2	O3	H4	H5
C1		1.3393	1.1826	1.0918	1.8845
O2	1.3393		2.2144	2.0396	0.9556
O3	1.1826	2.2144		2.0052	2.9764
H4	1.0918	2.0396	2.0052		2.0951
H5	1.8845	0.9556	2.9764	2.0951

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.037		O2	C1	O3	125.021
O2	C1	H4	110.101		O3	C1	H4	124.879

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.258		O2	C1	O3	122.702
O2	C1	H4	113.669		O3	C1	H4	123.629