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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	-189.489927
Energy at 298.15K	-189.492657
HF Energy	-188.844785
Nuclear repulsion energy	70.382567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3797	3629	70.79
2	A'	3116	2978	31.34
3	A'	1849	1767	366.05
4	A'	1427	1364	3.67
5	A'	1334	1275	13.51
6	A'	1159	1108	261.91
7	A'	640	612	45.22
8	A"	1077	1029	1.50
9	A"	666	636	140.35

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-1.028	-0.440
O3	1.158	0.114
H4	-0.375	1.444
H5	-0.663	-1.334

	C1	O2	O3	H4	H5
C1		1.3383	1.1967	1.0939	1.8715
O2	1.3383		2.2553	1.9946	0.9649
O3	1.1967	2.2553		2.0291	2.3266
H4	1.0939	1.9946	2.0291		2.7927
H5	1.8715	0.9649	2.3266	2.7927

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

using model chemistry: CCSD/aug-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	-189.483141
Energy at 298.15K
HF Energy	-188.837201
Nuclear repulsion energy	70.147509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3859	3689	73.25
2	A'	3038	2904	56.43
3	A'	1890	1806	302.98
4	A'	1440	1376	0.74
5	A'	1310	1252	319.85
6	A'	1138	1088	50.69
7	A'	669	640	10.02
8	A"	1056	1009	0.00
9	A"	510	488	84.84

Atom	x (Å)	y (Å)
C1	0.000	0.385
O2	-0.896	-0.624
O3	1.176	0.195
H4	-0.458	1.383
H5	-1.786	-0.261

	C1	O2	O3	H4	H5
C1		1.3487	1.1912	1.0984	1.8990
O2	1.3487		2.2273	2.0542	0.9614
O3	1.1912	2.2273		2.0202	2.9966
H4	1.0984	2.0542	2.0202		2.1137
H5	1.8990	0.9614	2.9966	2.1137

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.588		O2	C1	O3	125.567
O2	C1	H4	109.779		O3	C1	H4	124.654

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.438		O2	C1	O3	122.425
O2	C1	H4	113.774		O3	C1	H4	123.801