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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	-188.808244
Energy at 298.15K	-188.810952
HF Energy	-188.808244
Nuclear repulsion energy	70.174674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3608	3541	37.72
2	A'	2980	2924	46.52
3	A'	1846	1811	278.81
4	A'	1350	1325	3.86
5	A'	1296	1272	25.03
6	A'	1130	1109	191.10
7	A'	605	594	57.96
8	A"	1014	995	3.11
9	A"	726	712	143.71

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.034	-0.424
O3	1.160	0.090
H4	-0.376	1.467
H5	-0.634	-1.324

	C1	O2	O3	H4	H5
C1		1.3350	1.2065	1.1120	1.8563
O2	1.3350		2.2541	2.0021	0.9854
O3	1.2065	2.2541		2.0628	2.2851
H4	1.1120	2.0021	2.0628		2.8032
H5	1.8563	0.9854	2.2851	2.8032

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

using model chemistry: LSDA/6-31G**

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	-188.800021
Energy at 298.15K
HF Energy	-188.800021
Nuclear repulsion energy	69.930751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3616	34.93
2	A'	2863	2809	94.70
3	A'	1896	1860	229.09
4	A'	1382	1356	1.88
5	A'	1255	1232	323.88
6	A'	1121	1100	2.13
7	A'	648	636	8.12
8	A"	1003	985	0.19
9	A"	553	543	92.15

Atom	x (Å)	y (Å)
C1	0.000	0.381
O2	-0.900	-0.613
O3	1.182	0.181
H4	-0.462	1.402
H5	-1.800	-0.229

	C1	O2	O3	H4	H5
C1		1.3406	1.1993	1.1211	1.9005
O2	1.3406		2.2284	2.0620	0.9786
O3	1.1993	2.2284		2.0487	3.0105
H4	1.1211	2.0620	2.0487		2.1095
H5	1.9005	0.9786	3.0105	2.1095

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	105.264		O2	C1	O3	124.903
O2	C1	H4	109.470		O3	C1	H4	125.627

Number	Element	Mulliken
1	C	0.298
2	O	-0.401
3	O	-0.366
4	H	0.132
5	H	0.336

	x	y	z	Total
	-1.369	-0.509	0.000	1.461
CHELPG
AIM
ESP

	x	y	z
x	3.169	0.068	0.000
y	0.068	3.055	0.000
z	0.000	0.000	1.363