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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	-188.895509
Energy at 298.15K	-188.898211
HF Energy	-188.895509
Nuclear repulsion energy	70.425322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3592	3558	54.47
2	A'	2956	2928	35.34
3	A'	1807	1790	343.34
4	A'	1329	1317	1.48
5	A'	1271	1259	27.96
6	A'	1116	1105	209.57
7	A'	610	605	48.33
8	A"	1004	994	3.88
9	A"	698	691	130.52

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.027	-0.429
O3	1.155	0.098
H4	-0.374	1.464
H5	-0.644	-1.334

	C1	O2	O3	H4	H5
C1		1.3323	1.1986	1.1092	1.8680
O2	1.3323		2.2446	2.0020	0.9828
O3	1.1986	2.2446		2.0499	2.2991
H4	1.1092	2.0020	2.0499		2.8105
H5	1.8680	0.9828	2.2991	2.8105

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

using model chemistry: LSDA/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	-188.889088
Energy at 298.15K
HF Energy	-188.889088
Nuclear repulsion energy	70.195437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3673	3638	51.91
2	A'	2861	2834	75.25
3	A'	1854	1837	283.48
4	A'	1345	1332	0.20
5	A'	1234	1222	327.77
6	A'	1103	1093	4.26
7	A'	647	641	8.47
8	A"	987	978	0.20
9	A"	551	546	80.66

Atom	x (Å)	y (Å)
C1	0.000	0.382
O2	-0.892	-0.617
O3	1.175	0.187
H4	-0.466	1.396
H5	-1.797	-0.250

	C1	O2	O3	H4	H5
C1		1.3391	1.1914	1.1166	1.9050
O2	1.3391		2.2184	2.0576	0.9761
O3	1.1914	2.2184		2.0390	3.0044
H4	1.1166	2.0576	2.0390		2.1171
H5	1.9050	0.9761	3.0044	2.1171

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.607		O2	C1	O3	124.891
O2	C1	H4	109.834		O3	C1	H4	125.275

Number	Element	Mulliken
1	C	0.066
2	O	-0.204
3	O	-0.456
4	H	0.413
5	H	0.181

	x	y	z	Total
	-1.515	-0.342	0.000	1.553
CHELPG
AIM
ESP

	x	y	z
x	4.231	0.096	0.000
y	0.096	3.848	0.000
z	0.000	0.000	2.491