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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	-189.534416
Energy at 298.15K	-189.537143
HF Energy	-188.844342
Nuclear repulsion energy	70.291212

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'	3764	3581	79.30	65.34	0.14	0.24
2	A'	3134	2982	31.70	108.42	0.24	0.38
3	A'	1808	1720	335.58	18.00	0.12	0.21
4	A'	1417	1348	1.15	5.41	0.48	0.65
5	A'	1308	1244	15.71	2.28	0.16	0.28
6	A'	1139	1083	266.18	3.01	0.15	0.26
7	A'	631	601	41.03	3.25	0.31	0.47
8	A"	1075	1023	3.54	0.86	0.75	0.86
9	A"	681	648	134.88	0.29	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.032	-0.438
O3	1.160	0.109
H4	-0.377	1.441
H5	-0.652	-1.329

	C1	O2	O3	H4	H5
C1		1.3419	1.2010	1.0880	1.8663
O2	1.3419		2.2591	1.9897	0.9681
O3	1.2010	2.2591		2.0334	2.3132
H4	1.0880	1.9897	2.0334		2.7830
H5	1.8663	0.9681	2.3132	2.7830

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

using model chemistry: MP2=FULL/aug-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	-189.527571
Energy at 298.15K
HF Energy	-188.836803
Nuclear repulsion energy	70.074594

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'	3830	3644	81.35	89.92	0.17	0.29
2	A'	3053	2905	60.16	108.30	0.22	0.37
3	A'	1845	1756	277.15	18.31	0.16	0.27
4	A'	1424	1354	0.02	5.09	0.43	0.60
5	A'	1279	1217	316.51	1.21	0.74	0.85
6	A'	1123	1069	49.96	9.31	0.25	0.40
7	A'	657	626	10.62	0.82	0.39	0.56
8	A"	1047	996	0.22	0.99	0.75	0.86
9	A"	532	506	83.62	0.45	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.385
O2	-0.898	-0.622
O3	1.179	0.192
H4	-0.459	1.378
H5	-1.786	-0.249

	C1	O2	O3	H4	H5
C1		1.3489	1.1946	1.0940	1.8954
O2	1.3489		2.2307	2.0471	0.9632
O3	1.1946	2.2307		2.0221	2.9978
H4	1.0940	2.0471	2.0221		2.0995
H5	1.8954	0.9632	2.9978	2.0995

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.659		O2	C1	O3	125.249
O2	C1	H4	109.489		O3	C1	H4	125.262

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.985		O2	C1	O3	122.458
O2	C1	H4	113.442		O3	C1	H4	124.100