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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	-189.723405
Energy at 298.15K	-189.726134
HF Energy	-189.505069
Nuclear repulsion energy	70.272171

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'	3749	3584	63.25	67.28	0.24	0.38
2	A'	3093	2956	43.95	113.58	0.26	0.41
3	A'	1816	1735	320.45	7.73	0.21	0.35
4	A'	1417	1354	2.15	7.46	0.53	0.70
5	A'	1315	1257	9.63	0.99	0.31	0.47
6	A'	1131	1081	249.27	2.30	0.18	0.31
7	A'	631	603	43.75	3.86	0.47	0.64
8	A"	1066	1019	1.90	1.05	0.75	0.86
9	A"	688	658	138.93	1.11	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.030	-0.442
O3	1.159	0.113
H4	-0.380	1.444
H5	-0.651	-1.334

	C1	O2	O3	H4	H5
C1		1.3438	1.1992	1.0918	1.8715
O2	1.3438		2.2584	1.9954	0.9686
O3	1.1992	2.2584		2.0351	2.3172
H4	1.0918	1.9954	2.0351		2.7912
H5	1.8715	0.9686	2.3172	2.7912

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

using model chemistry: B2PLYP=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	-189.716281
Energy at 298.15K
HF Energy	-189.497735
Nuclear repulsion energy	70.065099

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'	3818	3649	61.90	91.49	0.25	0.39
2	A'	3002	2870	82.45	107.21	0.25	0.40
3	A'	1860	1778	261.16	9.85	0.22	0.36
4	A'	1433	1369	0.28	6.83	0.54	0.70
5	A'	1284	1227	306.84	2.49	0.73	0.84
6	A'	1121	1071	48.44	7.51	0.37	0.54
7	A'	663	634	9.83	0.85	0.55	0.71
8	A"	1046	1000	0.05	1.31	0.75	0.86
9	A"	533	509	84.77	1.42	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.384
O2	-0.896	-0.626
O3	1.178	0.197
H4	-0.465	1.380
H5	-1.788	-0.260

	C1	O2	O3	H4	H5
C1		1.3501	1.1925	1.0986	1.9002
O2	1.3501		2.2314	2.0510	0.9632
O3	1.1925	2.2314		2.0238	3.0005
H4	1.0986	2.0510	2.0238		2.1069
H5	1.9002	0.9632	3.0005	2.1069

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.935		O2	C1	O3	125.161
O2	C1	H4	109.584		O3	C1	H4	125.256

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.317		O2	C1	O3	122.588
O2	C1	H4	113.373		O3	C1	H4	124.039