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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	-189.367811
Energy at 298.15K	-189.370555
HF Energy	-188.836285
Nuclear repulsion energy	70.575261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3870	3619	65.08
2	A'	3160	2956	38.63
3	A'	1905	1782	378.91
4	A'	1478	1382	6.03
5	A'	1360	1272	11.47
6	A'	1180	1104	281.22
7	A'	658	615	50.73
8	A"	1086	1016	0.90
9	A"	666	623	165.72

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.024	-0.443
O3	1.152	0.112
H4	-0.373	1.446
H5	-0.647	-1.330

	C1	O2	O3	H4	H5
C1		1.3396	1.1925	1.0915	1.8661
O2	1.3396		2.2459	1.9981	0.9642
O3	1.1925	2.2459		2.0264	2.3053
H4	1.0915	1.9981	2.0264		2.7896
H5	1.8661	0.9642	2.3053	2.7896

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

using model chemistry: MP3/TZVP

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	-189.360283
Energy at 298.15K
HF Energy	-188.827521
Nuclear repulsion energy	70.328911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3928	3674	71.26
2	A'	3070	2871	70.66
3	A'	1945	1819	311.54
4	A'	1497	1400	1.37
5	A'	1334	1248	334.67
6	A'	1154	1079	57.36
7	A'	685	641	12.40
8	A"	1067	997	0.52
9	A"	492	460	102.48

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-0.892	-0.626
O3	1.172	0.198
H4	-0.459	1.382
H5	-1.778	-0.258

	C1	O2	O3	H4	H5
C1		1.3469	1.1862	1.0985	1.8906
O2	1.3469		2.2218	2.0536	0.9595
O3	1.1862	2.2218		2.0148	2.9849
H4	1.0985	2.0536	2.0148		2.1049
H5	1.8906	0.9595	2.9849	2.1049

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.060		O2	C1	O3	124.891
O2	C1	H4	110.123		O3	C1	H4	124.986

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.951		O2	C1	O3	122.461
O2	C1	H4	113.846		O3	C1	H4	123.694