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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	-189.287898
Energy at 298.15K	-189.290644
HF Energy	-188.781220
Nuclear repulsion energy	70.140366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3813	3648	59.79
2	A'	3113	2978	52.66
3	A'	1911	1828	331.80
4	A'	1440	1378	9.01
5	A'	1358	1300	13.23
6	A'	1180	1129	246.34
7	A'	647	619	50.13
8	A"	1082	1035	0.54
9	A"	688	658	147.11

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.032	-0.443
O3	1.160	0.111
H4	-0.386	1.460
H5	-0.635	-1.330

	C1	O2	O3	H4	H5
C1		1.3455	1.2004	1.1089	1.8616
O2	1.3455		2.2612	2.0092	0.9715
O3	1.2004	2.2612		2.0515	2.3020
H4	1.1089	2.0092	2.0515		2.8003
H5	1.8616	0.9715	2.3020	2.8003

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

using model chemistry: CCD/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	-189.279697
Energy at 298.15K
HF Energy	-188.772084
Nuclear repulsion energy	69.890708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3880	3712	66.09
2	A'	3018	2887	91.34
3	A'	1946	1862	279.03
4	A'	1455	1392	3.47
5	A'	1338	1280	325.47
6	A'	1155	1105	38.60
7	A'	674	644	11.96
8	A"	1062	1016	1.13
9	A"	502	480	89.89

Atom	x (Å)	y (Å)
C1	0.000	0.382
O2	-0.899	-0.628
O3	1.180	0.197
H4	-0.469	1.395
H5	-1.784	-0.242

	C1	O2	O3	H4	H5
C1		1.3518	1.1947	1.1161	1.8901
O2	1.3518		2.2366	2.0676	0.9658
O3	1.1947	2.2366		2.0384	2.9967
H4	1.1161	2.0676	2.0384		2.0994
H5	1.8901	0.9658	2.9967	2.0994

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	105.782		O2	C1	O3	125.191
O2	C1	H4	109.513		O3	C1	H4	125.296

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.120		O2	C1	O3	122.758
O2	C1	H4	113.473		O3	C1	H4	123.769