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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	-189.701611
Energy at 298.15K	-189.704343
HF Energy	-189.701611
Nuclear repulsion energy	70.170674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3713	3583	54.21
2	A'	3052	2945	55.45
3	A'	1862	1797	333.91
4	A'	1396	1347	4.89
5	A'	1318	1272	16.09
6	A'	1151	1111	221.22
7	A'	629	607	48.82
8	A"	1051	1015	1.30
9	A"	705	680	138.54

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.031	-0.438
O3	1.160	0.107
H4	-0.389	1.459
H5	-0.639	-1.331

	C1	O2	O3	H4	H5
C1		1.3419	1.2015	1.1091	1.8648
O2	1.3419		2.2582	2.0030	0.9755
O3	1.2015	2.2582		2.0559	2.3036
H4	1.1091	2.0030	2.0559		2.8016
H5	1.8648	0.9755	2.3036	2.8016

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

using model chemistry: B3PW91/cc-pVDZ

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	-189.693669
Energy at 298.15K
HF Energy	-189.693669
Nuclear repulsion energy	69.938655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3654	54.46
2	A'	2949	2846	101.31
3	A'	1905	1838	283.60
4	A'	1409	1359	1.55
5	A'	1291	1246	323.44
6	A'	1129	1090	21.85
7	A'	662	639	9.73
8	A"	1036	1000	0.52
9	A"	535	516	84.53

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-0.897	-0.623
O3	1.180	0.192
H4	-0.470	1.396
H5	-1.790	-0.245

	C1	O2	O3	H4	H5
C1		1.3483	1.1951	1.1167	1.8967
O2	1.3483		2.2317	2.0640	0.9693
O3	1.1951	2.2317		2.0422	3.0016
H4	1.1167	2.0640	2.0422		2.1057
H5	1.8967	0.9693	3.0016	2.1057

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.079		O2	C1	O3	125.111
O2	C1	H4	109.247		O3	C1	H4	125.642

Number	Element	Mulliken
1	C	0.216
2	O	-0.176
3	O	-0.248
4	H	0.044
5	H	0.164

	x	y	z	Total
	-1.397	-0.409	0.000	1.456
CHELPG
AIM
ESP

	x	y	z
x	3.067	0.041	0.000
y	0.041	2.896	-0.000
z	0.000	-0.000	1.370