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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	-189.405321
Energy at 298.15K	-189.408092
HF Energy	-188.843056
Nuclear repulsion energy	71.031600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3946	3656	88.75
2	A'	3195	2961	39.32
3	A'	1939	1796	390.77
4	A'	1479	1370	6.78
5	A'	1379	1277	20.58
6	A'	1210	1121	264.46
7	A'	665	616	52.59
8	A"	1134	1050	0.23
9	A"	690	639	154.42

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-1.018	-0.437
O3	1.146	0.109
H4	-0.368	1.439
H5	-0.653	-1.321

	C1	O2	O3	H4	H5
C1		1.3287	1.1861	1.0865	1.8571
O2	1.3287		2.2314	1.9856	0.9566
O3	1.1861	2.2314		2.0150	2.2983
H4	1.0865	1.9856	2.0150		2.7753
H5	1.8571	0.9566	2.2983	2.7753

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

using model chemistry: CID/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-189.397860
Energy at 298.15K
HF Energy	-188.835104
Nuclear repulsion energy	70.789874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4018	3723	96.07
2	A'	3118	2889	69.41
3	A'	1981	1835	329.86
4	A'	1499	1389	1.79
5	A'	1355	1256	360.04
6	A'	1188	1100	32.64
7	A'	699	647	10.72
8	A"	1113	1032	0.76
9	A"	520	482	91.99

Atom	x (Å)	y (Å)
C1	0.000	0.379
O2	-0.887	-0.619
O3	1.166	0.197
H4	-0.457	1.371
H5	-1.771	-0.266

	C1	O2	O3	H4	H5
C1		1.3353	1.1799	1.0922	1.8847
O2	1.3353		2.2094	2.0359	0.9513
O3	1.1799	2.2094		2.0027	2.9730
H4	1.0922	2.0359	2.0027		2.0994
H5	1.8847	0.9513	2.9730	2.0994

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.584		O2	C1	O3	124.968
O2	C1	H4	110.186		O3	C1	H4	124.847

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.889		O2	C1	O3	122.786
O2	C1	H4	113.631		O3	C1	H4	123.583