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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	-189.517558
Energy at 298.15K	-189.520305
HF Energy	-188.842195
Nuclear repulsion energy	70.641515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3832	3633	68.82
2	A'	3133	2970	38.54
3	A'	1879	1782	339.01
4	A'	1450	1374	4.33
5	A'	1350	1280	14.19
6	A'	1170	1109	251.64
7	A'	647	614	48.09
8	A"	1102	1045	0.90
9	A"	682	647	143.40

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-1.025	-0.439
O3	1.154	0.114
H4	-0.374	1.436
H5	-0.656	-1.327

	C1	O2	O3	H4	H5
C1		1.3340	1.1927	1.0881	1.8607
O2	1.3340		2.2487	1.9847	0.9622
O3	1.1927	2.2487		2.0211	2.3133
H4	1.0881	1.9847	2.0211		2.7773
H5	1.8607	0.9622	2.3133	2.7773

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

using model chemistry: CCSD=FULL/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	-189.510427
Energy at 298.15K
HF Energy	-188.834242
Nuclear repulsion energy	70.396777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3897	3695	72.25
2	A'	3056	2897	69.16
3	A'	1922	1822	278.74
4	A'	1470	1394	0.76
5	A'	1323	1254	322.62
6	A'	1155	1095	42.22
7	A'	681	645	10.41
8	A"	1081	1025	0.18
9	A"	522	495	86.91

Atom	x (Å)	y (Å)
C1	0.000	0.381
O2	-0.893	-0.623
O3	1.173	0.197
H4	-0.458	1.373
H5	-1.778	-0.255

	C1	O2	O3	H4	H5
C1		1.3435	1.1870	1.0929	1.8889
O2	1.3435		2.2224	2.0427	0.9585
O3	1.1870	2.2224		2.0107	2.9856
H4	1.0929	2.0427	2.0107		2.0967
H5	1.8889	0.9585	2.9856	2.0967

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.148		O2	C1	O3	125.647
O2	C1	H4	109.635		O3	C1	H4	124.718

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.142		O2	C1	O3	122.746
O2	C1	H4	113.555		O3	C1	H4	123.699