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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	-189.512769
Energy at 298.15K	-189.515506
HF Energy	-188.841177
Nuclear repulsion energy	70.341383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3780	3589	76.00	58.63	0.22	0.36
2	A'	3141	2982	39.52	105.99	0.25	0.40
3	A'	1829	1737	300.60	9.89	0.23	0.37
4	A'	1432	1360	1.68	7.68	0.48	0.64
5	A'	1322	1255	16.07	1.07	0.35	0.51
6	A'	1143	1085	251.13	2.25	0.15	0.26
7	A'	634	602	44.12	3.64	0.47	0.64
8	A"	1084	1029	2.53	0.95	0.75	0.86
9	A"	692	657	137.73	0.88	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.031	-0.438
O3	1.159	0.108
H4	-0.375	1.441
H5	-0.644	-1.325

	C1	O2	O3	H4	H5
C1		1.3417	1.2001	1.0874	1.8601
O2	1.3417		2.2573	1.9899	0.9679
O3	1.2001	2.2573		2.0320	2.3030
H4	1.0874	1.9899	2.0320		2.7787
H5	1.8601	0.9679	2.3030	2.7787

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

using model chemistry: MP2=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	-189.505575
Energy at 298.15K
HF Energy	-188.833284
Nuclear repulsion energy	70.117772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3853	3658	78.85	77.97	0.23	0.38
2	A'	3054	2899	74.67	102.42	0.24	0.39
3	A'	1869	1774	246.43	10.32	0.22	0.36
4	A'	1450	1377	0.04	7.41	0.50	0.67
5	A'	1290	1225	313.06	2.37	0.70	0.83
6	A'	1138	1080	41.37	6.66	0.34	0.50
7	A'	667	634	10.87	1.09	0.51	0.68
8	A"	1062	1008	0.00	1.16	0.75	0.86
9	A"	537	510	85.59	1.08	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-0.898	-0.622
O3	1.179	0.193
H4	-0.460	1.375
H5	-1.782	-0.242

	C1	O2	O3	H4	H5
C1		1.3478	1.1938	1.0937	1.8886
O2	1.3478		2.2313	2.0446	0.9623
O3	1.1938	2.2313		2.0204	2.9928
H4	1.0937	2.0446	2.0204		2.0886
H5	1.8886	0.9623	2.9928	2.0886

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.167		O2	C1	O3	125.174
O2	C1	H4	109.572		O3	C1	H4	125.254

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.520		O2	C1	O3	122.670
O2	C1	H4	113.326		O3	C1	H4	124.004