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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	-189.312895
Energy at 298.15K	-189.315600
HF Energy	-188.773854
Nuclear repulsion energy	69.659898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3785	3785
2	A'	3158	3158
3	A'	1807	1807
4	A'	1425	1425
5	A'	1310	1310
6	A'	1133	1133
7	A'	619	619
8	A"	1049	1049
9	A"	673	673

Atom	x (Å)	y (Å)
C1	0.000	0.426
O2	-1.042	-0.439
O3	1.171	0.105
H4	-0.370	1.454
H5	-0.667	-1.336

	C1	O2	O3	H4	H5
C1		1.3541	1.2143	1.0927	1.8839
O2	1.3541		2.2788	2.0090	0.9722
O3	1.2143	2.2788		2.0480	2.3354
H4	1.0927	2.0090	2.0480		2.8060
H5	1.8839	0.9722	2.3354	2.8060

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

using model chemistry: QCISD(T)=FULL/6-31+G**

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	-189.304904
Energy at 298.15K
HF Energy	-188.764746
Nuclear repulsion energy	69.440264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3838	3838
2	A'	3064	3064
3	A'	1849	1849
4	A'	1448	1448
5	A'	1288	1288
6	A'	1115	1115
7	A'	646	646
8	A"	1028	1028
9	A"	514	514

Atom	x (Å)	y (Å)
C1	0.000	0.390
O2	-0.909	-0.623
O3	1.191	0.188
H4	-0.450	1.393
H5	-1.803	-0.253

	C1	O2	O3	H4	H5
C1		1.3610	1.2076	1.0994	1.9142
O2	1.3610		2.2508	2.0677	0.9677
O3	1.2076	2.2508		2.0354	3.0260
H4	1.0994	2.0677	2.0354		2.1308
H5	1.9142	0.9677	3.0260	2.1308

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.016		O2	C1	O3	124.967
O2	C1	H4	109.931		O3	C1	H4	125.102

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.411		O2	C1	O3	122.288
O2	C1	H4	113.946		O3	C1	H4	123.765