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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	-189.295723
Energy at 298.15K	-189.298459
HF Energy	-188.780436
Nuclear repulsion energy	69.928979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3780	3626	55.03
2	A'	3104	2978	55.39
3	A'	1865	1790	313.94
4	A'	1426	1368	5.81
5	A'	1345	1290	9.98
6	A'	1161	1114	235.01
7	A'	637	611	48.75
8	A"	1069	1025	0.63
9	A"	690	662	143.93

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.036	-0.442
O3	1.164	0.109
H4	-0.387	1.461
H5	-0.635	-1.329

	C1	O2	O3	H4	H5
C1		1.3494	1.2055	1.1092	1.8622
O2	1.3494		2.2687	2.0113	0.9733
O3	1.2055	2.2687		2.0578	2.3032
H4	1.1092	2.0113	2.0578		2.8011
H5	1.8622	0.9733	2.3032	2.8011

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

using model chemistry: QCISD/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	-189.287458
Energy at 298.15K
HF Energy	-188.771336
Nuclear repulsion energy	69.695487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3845	3689	55.07
2	A'	3004	2882	97.83
3	A'	1905	1827	260.22
4	A'	1440	1381	1.59
5	A'	1325	1271	309.58
6	A'	1140	1093	38.57
7	A'	664	637	11.52
8	A"	1050	1008	1.23
9	A"	509	488	87.21

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-0.902	-0.627
O3	1.185	0.195
H4	-0.470	1.396
H5	-1.787	-0.235

	C1	O2	O3	H4	H5
C1		1.3550	1.1995	1.1169	1.8907
O2	1.3550		2.2431	2.0694	0.9677
O3	1.1995	2.2431		2.0451	3.0023
H4	1.1169	2.0694	2.0451		2.0961
H5	1.8907	0.9677	3.0023	2.0961

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	105.450		O2	C1	O3	125.152
O2	C1	H4	109.398		O3	C1	H4	125.450

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.816		O2	C1	O3	122.714
O2	C1	H4	113.336		O3	C1	H4	123.949