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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	-189.336765
Energy at 298.15K	-189.339480
HF Energy	-188.795958
Nuclear repulsion energy	69.736695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3771	3633	62.95
2	A'	3123	3008	33.20
3	A'	1819	1752	359.52
4	A'	1409	1357	3.36
5	A'	1323	1275	7.07
6	A'	1138	1096	262.87
7	A'	629	606	42.88
8	A"	1059	1020	1.91
9	A"	662	638	139.35

Atom	x (Å)	y (Å)
C1	0.000	0.425
O2	-1.038	-0.446
O3	1.168	0.112
H4	-0.378	1.462
H5	-0.656	-1.339

	C1	O2	O3	H4	H5
C1		1.3546	1.2087	1.1042	1.8813
O2	1.3546		2.2751	2.0185	0.9715
O3	1.2087	2.2751		2.0524	2.3301
H4	1.1042	2.0185	2.0524		2.8143
H5	1.8813	0.9715	2.3301	2.8143

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

using model chemistry: CCSD/aug-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	-189.329997
Energy at 298.15K
HF Energy	-188.788209
Nuclear repulsion energy	69.520357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3829	3688	64.03
2	A'	3043	2932	59.71
3	A'	1858	1790	292.39
4	A'	1419	1367	0.50
5	A'	1306	1258	298.48
6	A'	1114	1073	65.19
7	A'	654	630	10.03
8	A"	1035	997	0.02
9	A"	506	487	84.23

Atom	x (Å)	y (Å)
C1	0.000	0.390
O2	-0.904	-0.629
O3	1.186	0.194
H4	-0.461	1.400
H5	-1.798	-0.260

	C1	O2	O3	H4	H5
C1		1.3618	1.2022	1.1101	1.9112
O2	1.3618		2.2465	2.0764	0.9668
O3	1.2022	2.2465		2.0409	3.0181
H4	1.1101	2.0764	2.0409		2.1309
H5	1.9112	0.9668	3.0181	2.1309

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.792		O2	C1	O3	125.040
O2	C1	H4	109.934		O3	C1	H4	125.025

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.144		O2	C1	O3	122.242
O2	C1	H4	113.892		O3	C1	H4	123.867