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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	-189.478004
Energy at 298.15K	-189.480739
HF Energy	-188.841433
Nuclear repulsion energy	70.362531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3807	3637	66.33
2	A'	3113	2974	40.00
3	A'	1850	1768	327.91
4	A'	1431	1368	3.57
5	A'	1341	1281	11.49
6	A'	1156	1105	248.95
7	A'	639	611	46.52
8	A"	1081	1033	1.07
9	A"	677	647	141.58

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-1.029	-0.440
O3	1.159	0.115
H4	-0.378	1.442
H5	-0.658	-1.330

	C1	O2	O3	H4	H5
C1		1.3387	1.1971	1.0938	1.8650
O2	1.3387		2.2574	1.9920	0.9640
O3	1.1971	2.2574		2.0303	2.3207
H4	1.0938	1.9920	2.0303		2.7859
H5	1.8650	0.9640	2.3207	2.7859

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

using model chemistry: QCISD/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	-189.470868
Energy at 298.15K
HF Energy	-188.833489
Nuclear repulsion energy	70.125070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3871	3699	66.65
2	A'	3029	2894	72.19
3	A'	1893	1809	266.46
4	A'	1448	1384	0.50
5	A'	1314	1255	310.27
6	A'	1141	1090	46.51
7	A'	670	641	10.29
8	A"	1060	1013	0.20
9	A"	516	493	85.62

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-0.897	-0.625
O3	1.177	0.196
H4	-0.461	1.381
H5	-1.782	-0.253

	C1	O2	O3	H4	H5
C1		1.3490	1.1918	1.0989	1.8924
O2	1.3490		2.2303	2.0519	0.9606
O3	1.1918	2.2303		2.0216	2.9933
H4	1.0989	2.0519	2.0216		2.1006
H5	1.8924	0.9606	2.9933	2.1006

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.054		O2	C1	O3	125.711
O2	C1	H4	109.546		O3	C1	H4	124.742

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.885		O2	C1	O3	122.638
O2	C1	H4	113.514		O3	C1	H4	123.848