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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	-189.400626
Energy at 298.15K	-189.403381
HF Energy	-188.785012
Nuclear repulsion energy	70.771990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3875	3875	68.21
2	A'	3147	3147	36.67
3	A'	1931	1931	330.85
4	A'	1462	1462	6.14
5	A'	1368	1368	14.26
6	A'	1190	1190	243.04
7	A'	651	651	51.98
8	A"	1114	1114	0.27
9	A"	694	694	144.56

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-1.023	-0.440
O3	1.151	0.114
H4	-0.380	1.441
H5	-0.645	-1.325

	C1	O2	O3	H4	H5
C1		1.3330	1.1896	1.0935	1.8553
O2	1.3330		2.2431	1.9873	0.9623
O3	1.1896	2.2431		2.0253	2.3008
H4	1.0935	1.9873	2.0253		2.7778
H5	1.8553	0.9623	2.3008	2.7778

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

using model chemistry: MP3=FULL/6-31G(2df,p)

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	-189.393180
Energy at 298.15K
HF Energy	-188.776804
Nuclear repulsion energy	70.543640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3943	3943	76.90
2	A'	3064	3064	63.00
3	A'	1968	1968	276.35
4	A'	1484	1484	2.00
5	A'	1342	1342	330.62
6	A'	1178	1178	30.89
7	A'	682	682	9.59
8	A"	1094	1094	0.81
9	A"	519	519	89.71

Atom	x (Å)	y (Å)
C1	0.000	0.379
O2	-0.890	-0.621
O3	1.170	0.197
H4	-0.463	1.377
H5	-1.775	-0.257

	C1	O2	O3	H4	H5
C1		1.3389	1.1840	1.0999	1.8851
O2	1.3389		2.2171	2.0432	0.9568
O3	1.1840	2.2171		2.0138	2.9797
H4	1.0999	2.0432	2.0138		2.0951
H5	1.8851	0.9568	2.9797	2.0951

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.750		O2	C1	O3	125.452
O2	C1	H4	109.577		O3	C1	H4	124.971

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.274		O2	C1	O3	122.878
O2	C1	H4	113.451		O3	C1	H4	123.671