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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	-188.700013
Energy at 298.15K	-188.702703
HF Energy	-188.700013
Nuclear repulsion energy	68.564133

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'	3438	3330	10.45	99.42	0.33	0.49
2	A'	3091	2994	51.82	111.26	0.29	0.45
3	A'	1736	1682	207.09	3.44	0.22	0.36
4	A'	1418	1374	1.35	12.90	0.69	0.82
5	A'	1317	1276	7.58	1.29	0.44	0.61
6	A'	1046	1014	214.08	3.02	0.17	0.30
7	A'	593	574	48.52	5.23	0.64	0.78
8	A"	1062	1029	9.95	1.71	0.75	0.86
9	A"	692	671	176.27	4.56	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.051	-0.463
O3	1.188	0.131
H4	-0.424	1.442
H5	-0.673	-1.392

	C1	O2	O3	H4	H5
C1		1.3826	1.2262	1.0923	1.9469
O2	1.3826		2.3161	2.0058	1.0025
O3	1.2262	2.3161		2.0777	2.4041
H4	1.0923	2.0058	2.0777		2.8447
H5	1.9469	1.0025	2.4041	2.8447

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

using model chemistry: TPSSh/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	-188.689527
Energy at 298.15K
HF Energy	-188.689527
Nuclear repulsion energy	68.431447

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'	3467	3359	10.55	129.73	0.31	0.47
2	A'	2955	2863	104.03	88.75	0.32	0.48
3	A'	1798	1742	167.70	5.22	0.16	0.27
4	A'	1447	1402	0.26	11.42	0.69	0.82
5	A'	1210	1173	234.20	9.63	0.75	0.86
6	A'	1078	1045	86.29	8.65	0.26	0.41
7	A'	630	610	8.60	0.91	0.74	0.85
8	A"	1048	1016	0.00	2.25	0.75	0.86
9	A"	497	481	112.30	4.74	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.401
O2	-0.913	-0.643
O3	1.204	0.204
H4	-0.477	1.394
H5	-1.846	-0.289

	C1	O2	O3	H4	H5
C1		1.3868	1.2197	1.1022	1.9705
O2	1.3868		2.2802	2.0832	0.9977
O3	1.2197	2.2802		2.0597	3.0893
H4	1.1022	2.0832	2.0597		2.1691
H5	1.9705	0.9977	3.0893	2.1691

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.380		O2	C1	O3	125.086
O2	C1	H4	107.704		O3	C1	H4	127.210

Number	Element	Mulliken
1	C	0.395
2	O	-0.532
3	O	-0.455
4	H	0.224
5	H	0.368

	x	y	z	Total
	-1.165	-0.522	0.000	1.277
CHELPG
AIM
ESP

	x	y	z
x	2.812	0.107	0.000
y	0.107	2.664	0.000
z	0.000	0.000	0.888