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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	-189.252313
Energy at 298.15K	-189.255044
HF Energy	-188.759390
Nuclear repulsion energy	69.900094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3701	3495	54.18
2	A'	3142	2967	43.92
3	A'	1880	1775	308.37
4	A'	1446	1366	5.76
5	A'	1358	1283	10.00
6	A'	1172	1107	257.22
7	A'	636	601	53.89
8	A"	1071	1011	0.64
9	A"	699	660	171.40

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-1.037	-0.440
O3	1.167	0.113
H4	-0.379	1.451
H5	-0.666	-1.343

	C1	O2	O3	H4	H5
C1		1.3457	1.2065	1.1001	1.8828
O2	1.3457		2.2720	2.0017	0.9758
O3	1.2065	2.2720		2.0451	2.3410
H4	1.1001	2.0017	2.0451		2.8083
H5	1.8828	0.9758	2.3410	2.8083

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

using model chemistry: CCSD/6-31G*

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	-189.243114
Energy at 298.15K
HF Energy	-188.749607
Nuclear repulsion energy	69.656580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3549	53.35
2	A'	3042	2873	80.19
3	A'	1922	1815	245.16
4	A'	1475	1392	1.91
5	A'	1332	1257	336.02
6	A'	1156	1091	42.56
7	A'	664	627	10.55
8	A"	1056	997	1.27
9	A"	511	482	106.10

Atom	x (Å)	y (Å)
C1	0.000	0.386
O2	-0.903	-0.624
O3	1.185	0.192
H4	-0.454	1.394
H5	-1.803	-0.253

	C1	O2	O3	H4	H5
C1		1.3554	1.2011	1.1052	1.9126
O2	1.3554		2.2420	2.0676	0.9731
O3	1.2011	2.2420		2.0331	3.0206
H4	1.1052	2.0676	2.0331		2.1285
H5	1.9126	0.9731	3.0206	2.1285

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.322		O2	C1	O3	125.710
O2	C1	H4	109.451		O3	C1	H4	124.840

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.347		O2	C1	O3	122.448
O2	C1	H4	113.952		O3	C1	H4	123.600