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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	-189.007716
Energy at 298.15K	-189.010391
HF Energy	-188.659542
Nuclear repulsion energy	68.005935

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'	3588	3433	40.33	84.26	0.29	0.45
2	A'	3195	3057	34.88	107.32	0.27	0.42
3	A'	1670	1597	210.09	7.39	0.28	0.44
4	A'	1428	1366	3.65	13.73	0.56	0.72
5	A'	1304	1248	7.82	1.30	0.75	0.86
6	A'	1052	1006	289.32	3.85	0.15	0.26
7	A'	598	572	44.07	6.25	0.64	0.78
8	A"	1042	997	9.27	1.73	0.75	0.86
9	A"	668	639	224.36	3.37	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.062	-0.460
O3	1.203	0.122
H4	-0.393	1.457
H5	-0.735	-1.390

	C1	O2	O3	H4	H5
C1		1.3913	1.2439	1.0910	1.9716
O2	1.3913		2.3379	2.0303	0.9858
O3	1.2439	2.3379		2.0806	2.4580
H4	1.0910	2.0303	2.0806		2.8677
H5	1.9716	0.9858	2.4580	2.8677

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

using model chemistry: MP2/6-31G

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	-188.997667
Energy at 298.15K
HF Energy	-188.648779
Nuclear repulsion energy	67.890335

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'	3643	3485	43.03	116.83	0.30	0.46
2	A'	3067	2934	77.13	99.24	0.28	0.43
3	A'	1717	1643	157.61	5.89	0.14	0.24
4	A'	1457	1394	0.97	13.79	0.60	0.75
5	A'	1215	1163	269.30	8.04	0.74	0.85
6	A'	1065	1019	111.97	7.24	0.28	0.44
7	A'	629	602	13.15	2.34	0.67	0.80
8	A"	1015	971	0.02	2.21	0.75	0.86
9	A"	488	467	150.71	3.22	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.406
O2	-0.930	-0.636
O3	1.218	0.194
H4	-0.449	1.411
H5	-1.856	-0.312

	C1	O2	O3	H4	H5
C1		1.3966	1.2367	1.1005	1.9900
O2	1.3966		2.3031	2.1025	0.9805
O3	1.2367	2.3031		2.0641	3.1156
H4	1.1005	2.1025	2.0641		2.2248
H5	1.9900	0.9805	3.1156	2.2248

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	110.926		O2	C1	O3	124.954
O2	C1	H4	109.157		O3	C1	H4	125.890

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	112.509		O2	C1	O3	121.883
O2	C1	H4	114.177		O3	C1	H4	123.940