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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	-189.532521
Energy at 298.15K	-189.535270
HF Energy	-188.845931
Nuclear repulsion energy	70.839945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3868	77.71
2	A'	3144	3144	30.41
3	A'	1903	1903	389.21
4	A'	1447	1447	4.72
5	A'	1351	1351	16.37
6	A'	1184	1184	269.92
7	A'	654	654	48.37
8	A"	1106	1106	1.34
9	A"	674	674	144.36

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-1.021	-0.439
O3	1.149	0.112
H4	-0.372	1.439
H5	-0.653	-1.326

	C1	O2	O3	H4	H5
C1		1.3326	1.1890	1.0870	1.8619
O2	1.3326		2.2386	1.9871	0.9607
O3	1.1890	2.2386		2.0185	2.3049
H4	1.0870	1.9871	2.0185		2.7795
H5	1.8619	0.9607	2.3049	2.7795

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

using model chemistry: MP3=FULL/aug-cc-pVTZ

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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	hartrees
Energy at 0K	-189.525726
Energy at 298.15K
HF Energy	-188.838326
Nuclear repulsion energy	70.603429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3932	3932	85.66
2	A'	3071	3071	54.50
3	A'	1942	1942	325.44
4	A'	1458	1458	1.10
5	A'	1327	1327	343.56
6	A'	1161	1161	42.78
7	A'	681	681	10.18
8	A"	1079	1079	0.00
9	A"	516	516	87.40

Atom	x (Å)	y (Å)
C1	0.000	0.381
O2	-0.889	-0.621
O3	1.168	0.196
H4	-0.456	1.374
H5	-1.776	-0.264

	C1	O2	O3	H4	H5
C1		1.3398	1.1829	1.0924	1.8896
O2	1.3398		2.2137	2.0412	0.9559
O3	1.1829	2.2137		2.0065	2.9799
H4	1.0924	2.0412	2.0065		2.1035
H5	1.8896	0.9559	2.9799	2.1035

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.453		O2	C1	O3	125.085
O2	C1	H4	110.006		O3	C1	H4	124.909

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.661		O2	C1	O3	122.567
O2	C1	H4	113.738		O3	C1	H4	123.695