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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	-189.420652
Energy at 298.15K	-189.423397
HF Energy	-188.836374
Nuclear repulsion energy	70.614967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3872	3615	65.43
2	A'	3160	2950	38.51
3	A'	1907	1781	379.36
4	A'	1479	1381	6.01
5	A'	1360	1270	11.78
6	A'	1181	1103	281.31
7	A'	659	615	50.88
8	A"	1088	1016	0.88
9	A"	667	622	165.99

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.024	-0.442
O3	1.151	0.112
H4	-0.373	1.446
H5	-0.647	-1.329

	C1	O2	O3	H4	H5
C1		1.3388	1.1918	1.0909	1.8656
O2	1.3388		2.2446	1.9969	0.9641
O3	1.1918	2.2446		2.0251	2.3046
H4	1.0909	1.9969	2.0251		2.7886
H5	1.8656	0.9641	2.3046	2.7886

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

using model chemistry: MP3=FULL/TZVP

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	-189.413119
Energy at 298.15K
HF Energy	-188.827613
Nuclear repulsion energy	70.368293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3930	3670	71.82
2	A'	3069	2866	70.54
3	A'	1947	1817	312.27
4	A'	1498	1399	1.38
5	A'	1334	1245	336.51
6	A'	1155	1078	55.78
7	A'	686	641	12.40
8	A"	1068	998	0.53
9	A"	493	460	102.68

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-0.891	-0.625
O3	1.171	0.198
H4	-0.459	1.381
H5	-1.778	-0.259

	C1	O2	O3	H4	H5
C1		1.3461	1.1855	1.0978	1.8901
O2	1.3461		2.2206	2.0523	0.9593
O3	1.1855	2.2206		2.0135	2.9839
H4	1.0978	2.0523	2.0135		2.1043
H5	1.8901	0.9593	2.9839	2.1043

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.094		O2	C1	O3	124.895
O2	C1	H4	110.129		O3	C1	H4	124.976

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.991		O2	C1	O3	122.474
O2	C1	H4	113.843		O3	C1	H4	123.684