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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	-188.035459
Energy at 298.15K	-188.038159
HF Energy	-187.695415
Nuclear repulsion energy	68.299496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3492	3333	20.24	87.44	0.31	0.48
2	A'	3148	3005	50.45	101.05	0.28	0.44
3	A'	1704	1626	170.99	4.30	0.27	0.42
4	A'	1463	1396	1.28	14.28	0.61	0.76
5	A'	1344	1283	8.10	1.72	0.64	0.78
6	A'	1056	1008	246.78	3.15	0.15	0.26
7	A'	611	583	47.63	5.13	0.64	0.78
8	A"	1084	1035	6.45	2.03	0.75	0.86
9	A"	674	644	191.29	4.17	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.057	-0.463
O3	1.195	0.128
H4	-0.414	1.445
H5	-0.686	-1.388

	C1	O2	O3	H4	H5
C1		1.3880	1.2338	1.0900	1.9496
O2	1.3880		2.3280	2.0135	0.9972
O3	1.2338	2.3280		2.0787	2.4157
H4	1.0900	2.0135	2.0787		2.8464
H5	1.9496	0.9972	2.4157	2.8464

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

using model chemistry: MP2/3-21G

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	-188.024157
Energy at 298.15K
HF Energy	-187.684002
Nuclear repulsion energy	68.141831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3541	3380	26.33	114.71	0.30	0.47
2	A'	3010	2873	99.94	85.76	0.30	0.46
3	A'	1756	1676	134.24	2.83	0.10	0.18
4	A'	1494	1426	0.00	14.77	0.63	0.77
5	A'	1228	1172	245.48	8.81	0.75	0.86
6	A'	1088	1039	103.77	7.18	0.25	0.40
7	A'	647	617	12.15	1.54	0.65	0.79
8	A"	1064	1016	0.48	2.59	0.75	0.86
9	A"	459	438	126.72	4.02	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.401
O2	-0.922	-0.642
O3	1.212	0.203
H4	-0.471	1.395
H5	-1.848	-0.288

	C1	O2	O3	H4	H5
C1		1.3921	1.2281	1.1001	1.9720
O2	1.3921		2.2955	2.0865	0.9911
O3	1.2281	2.2955		2.0622	3.0991
H4	1.1001	2.0865	2.0622		2.1745
H5	1.9720	0.9911	3.0991	2.1745

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.537		O2	C1	O3	125.124
O2	C1	H4	108.090		O3	C1	H4	126.786

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	110.551		O2	C1	O3	122.228
O2	C1	H4	113.172		O3	C1	H4	124.600