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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	-189.254693
Energy at 298.15K	-189.257421
HF Energy	-188.759050
Nuclear repulsion energy	69.813036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3694	3518	53.27
2	A'	3136	2987	45.71
3	A'	1860	1772	300.93
4	A'	1441	1372	4.79
5	A'	1353	1288	8.75
6	A'	1165	1109	253.62
7	A'	632	602	52.97
8	A"	1066	1015	0.65
9	A"	700	666	170.42

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-1.038	-0.440
O3	1.169	0.113
H4	-0.380	1.451
H5	-0.667	-1.343

	C1	O2	O3	H4	H5
C1		1.3468	1.2081	1.1005	1.8835
O2	1.3468		2.2747	2.0022	0.9760
O3	1.2081	2.2747		2.0472	2.3430
H4	1.1005	2.0022	2.0472		2.8088
H5	1.8835	0.9760	2.3430	2.8088

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

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

	hartrees
Energy at 0K	-189.245536
Energy at 298.15K
HF Energy	-188.749277
Nuclear repulsion energy	69.573140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3750	3571	49.93
2	A'	3034	2890	83.61
3	A'	1904	1813	236.45
4	A'	1468	1398	1.37
5	A'	1326	1263	328.79
6	A'	1148	1093	43.39
7	A'	660	629	10.41
8	A"	1051	1001	1.39
9	A"	514	490	105.18

Atom	x (Å)	y (Å)
C1	0.000	0.387
O2	-0.905	-0.624
O3	1.187	0.191
H4	-0.455	1.395
H5	-1.804	-0.251

	C1	O2	O3	H4	H5
C1		1.3569	1.2031	1.1059	1.9135
O2	1.3569		2.2448	2.0687	0.9736
O3	1.2031	2.2448		2.0361	3.0234
H4	1.1059	2.0687	2.0361		2.1283
H5	1.9135	0.9736	3.0234	2.1283

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.287		O2	C1	O3	125.741
O2	C1	H4	109.383		O3	C1	H4	124.876

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.281		O2	C1	O3	122.430
O2	C1	H4	113.894		O3	C1	H4	123.676