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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	-187.203634
Energy at 298.15K	-187.206153
HF Energy	-187.203634
Nuclear repulsion energy	67.089415

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'	3651	3651	20.51	49.69	0.30	0.47
2	A'	3243	3243	11.61	50.46	0.37	0.54
3	A'	1864	1864	87.75	2.63	0.09	0.17
4	A'	1477	1477	0.90	15.85	0.74	0.85
5	A'	1391	1391	7.82	3.42	0.12	0.22
6	A'	1106	1106	83.77	2.20	0.13	0.23
7	A'	546	546	27.10	3.66	0.60	0.75
8	A"	970	970	12.42	0.15	0.75	0.86
9	A"	670	670	65.97	4.71	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.449
O2	-1.081	-0.473
O3	1.208	0.122
H4	-0.433	1.485
H5	-0.584	-1.379

	C1	O2	O3	H4	H5
C1		1.4211	1.2519	1.1228	1.9190
O2	1.4211		2.3659	2.0625	1.0335
O3	1.2519	2.3659		2.1335	2.3380
H4	1.1228	2.0625	2.1335		2.8679
H5	1.9190	1.0335	2.3380	2.8679

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

using model chemistry: TPSSh/STO-3G

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	-187.196198
Energy at 298.15K
HF Energy	-187.196198
Nuclear repulsion energy	66.779397

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'	3674	3674	20.66	60.98	0.30	0.46
2	A'	3136	3136	30.81	37.32	0.40	0.57
3	A'	1895	1895	73.99	1.91	0.18	0.31
4	A'	1445	1445	2.00	8.35	0.66	0.79
5	A'	1386	1386	102.27	12.32	0.62	0.77
6	A'	1126	1126	44.68	7.70	0.22	0.36
7	A'	582	582	5.72	0.75	0.69	0.82
8	A"	914	914	0.51	0.70	0.75	0.86
9	A"	510	510	44.88	5.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.411
O2	-0.937	-0.667
O3	1.231	0.204
H4	-0.500	1.424
H5	-1.847	-0.183

	C1	O2	O3	H4	H5
C1		1.4286	1.2481	1.1299	1.9406
O2	1.4286		2.3362	2.1367	1.0307
O3	1.2481	2.3362		2.1179	3.1022
H4	1.1299	2.1367	2.1179		2.0975
H5	1.9406	1.0307	3.1022	2.0975

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	101.684		O2	C1	O3	124.413
O2	C1	H4	107.765		O3	C1	H4	127.822

Number	Element	Mulliken
1	C	0.133
2	O	-0.199
3	O	-0.201
4	H	0.071
5	H	0.196

	x	y	z	Total
	-0.730	-0.501	0.000	0.885
CHELPG
AIM
ESP

	x	y	z
x	1.984	0.100	0.000
y	0.100	1.899	0.000
z	0.000	0.000	0.402