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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	-188.821889
Energy at 298.15K	-188.824583
HF Energy	-188.821889
Nuclear repulsion energy	70.085022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3607	3553	53.81
2	A'	2998	2953	35.37
3	A'	1815	1788	363.19
4	A'	1335	1315	1.89
5	A'	1271	1252	42.35
6	A'	1121	1104	202.14
7	A'	605	595	53.42
8	A"	1005	990	5.58
9	A"	702	692	153.12

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.034	-0.424
O3	1.162	0.090
H4	-0.367	1.470
H5	-0.654	-1.334

	C1	O2	O3	H4	H5
C1		1.3359	1.2083	1.1105	1.8737
O2	1.3359		2.2552	2.0078	0.9860
O3	1.2083	2.2552		2.0598	2.3077
H4	1.1105	2.0078	2.0598		2.8184
H5	1.8737	0.9860	2.3077	2.8184

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

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

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	-188.814320
Energy at 298.15K
HF Energy	-188.814320
Nuclear repulsion energy	69.863635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3683	3627	49.35
2	A'	2890	2847	83.43
3	A'	1864	1836	294.87
4	A'	1362	1342	1.26
5	A'	1239	1221	340.08
6	A'	1102	1085	1.10
7	A'	642	633	8.93
8	A"	989	974	0.23
9	A"	552	544	101.86

Atom	x (Å)	y (Å)
C1	0.000	0.384
O2	-0.900	-0.612
O3	1.183	0.179
H4	-0.455	1.406
H5	-1.808	-0.243

	C1	O2	O3	H4	H5
C1		1.3421	1.2008	1.1187	1.9131
O2	1.3421		2.2285	2.0661	0.9795
O3	1.2008	2.2285		2.0465	3.0205
H4	1.1187	2.0661	2.0465		2.1327
H5	1.9131	0.9795	3.0205	2.1327

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.632		O2	C1	O3	124.769
O2	C1	H4	109.966		O3	C1	H4	125.265

Number	Element	Mulliken
1	C	0.204
2	O	-0.342
3	O	-0.392
4	H	0.164
5	H	0.367

	x	y	z	Total
	-1.494	-0.383	0.000	1.543
CHELPG
AIM
ESP

	x	y	z
x	4.062	0.069	0.000
y	0.069	3.419	0.000
z	0.000	0.000	1.997