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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	-189.664526
Energy at 298.15K	-189.667268
HF Energy	-189.475187
Nuclear repulsion energy	70.201652

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'	3740	3740	38.83	74.99	0.30	0.46
2	A'	3105	3105	54.81	113.02	0.29	0.44
3	A'	1831	1831	331.47	6.15	0.24	0.38
4	A'	1429	1429	3.61	10.26	0.60	0.75
5	A'	1329	1329	4.13	0.38	0.65	0.79
6	A'	1149	1149	262.96	2.44	0.18	0.31
7	A'	634	634	49.51	4.71	0.58	0.73
8	A"	1061	1061	2.50	1.45	0.75	0.86
9	A"	724	724	170.91	2.06	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.030	-0.444
O3	1.160	0.115
H4	-0.388	1.445
H5	-0.658	-1.338

	C1	O2	O3	H4	H5
C1		1.3446	1.2001	1.0956	1.8777
O2	1.3446		2.2604	1.9954	0.9686
O3	1.2001	2.2604		2.0415	2.3273
H4	1.0956	1.9954	2.0415		2.7966
H5	1.8777	0.9686	2.3273	2.7966

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

using model chemistry: B2PLYP=FULL/6-311G*

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	-189.655327
Energy at 298.15K
HF Energy	-189.465892
Nuclear repulsion energy	69.973531

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'	3800	3800	35.09	97.83	0.30	0.47
2	A'	2994	2994	105.93	106.84	0.28	0.44
3	A'	1876	1876	261.74	8.95	0.20	0.34
4	A'	1453	1453	1.07	8.39	0.63	0.78
5	A'	1304	1304	332.96	4.29	0.68	0.81
6	A'	1119	1119	48.09	7.25	0.43	0.60
7	A'	666	666	11.13	1.07	0.68	0.81
8	A"	1042	1042	0.59	1.97	0.75	0.86
9	A"	539	539	111.23	2.13	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-0.897	-0.628
O3	1.179	0.201
H4	-0.466	1.384
H5	-1.792	-0.272

	C1	O2	O3	H4	H5
C1		1.3515	1.1931	1.1039	1.9085
O2	1.3515		2.2352	2.0574	0.9635
O3	1.1931	2.2352		2.0263	3.0088
H4	1.1039	2.0574	2.0263		2.1218
H5	1.9085	0.9635	3.0088	2.1218

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.417		O2	C1	O3	125.215
O2	C1	H4	109.288		O3	C1	H4	125.497

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.918		O2	C1	O3	122.782
O2	C1	H4	113.453		O3	C1	H4	123.766