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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	-186.381022
Energy at 298.15K	-186.383564
HF Energy	-186.212520
Nuclear repulsion energy	67.342496

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'	3856	3362	23.91	44.20	0.28	0.44
2	A'	3366	2935	14.14	45.48	0.35	0.52
3	A'	1840	1604	81.98	2.44	0.32	0.48
4	A'	1534	1338	0.41	12.10	0.73	0.85
5	A'	1452	1266	11.16	4.30	0.30	0.46
6	A'	1153	1005	93.96	0.69	0.15	0.27
7	A'	572	499	29.10	3.04	0.61	0.76
8	A"	992	865	4.46	0.37	0.75	0.86
9	A"	645	562	74.60	4.36	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.450
O2	-1.081	-0.456
O3	1.206	0.101
H4	-0.401	1.496
H5	-0.600	-1.354

	C1	O2	O3	H4	H5
C1		1.4103	1.2555	1.1198	1.9015
O2	1.4103		2.3534	2.0668	1.0188
O3	1.2555	2.3534		2.1277	2.3192
H4	1.1198	2.0668	2.1277		2.8570
H5	1.9015	1.0188	2.3192	2.8570

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

using model chemistry: MP2/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	-186.372834
Energy at 298.15K
HF Energy	-186.205618
Nuclear repulsion energy	66.970054

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'	3899	3399	19.08	55.18	0.30	0.46
2	A'	3267	2849	33.98	36.37	0.36	0.53
3	A'	1860	1621	62.46	0.73	0.59	0.74
4	A'	1494	1303	13.50	8.15	0.67	0.80
5	A'	1458	1271	102.15	12.50	0.61	0.76
6	A'	1169	1019	51.26	3.67	0.28	0.44
7	A'	605	528	8.60	0.76	0.68	0.81
8	A"	937	817	0.10	0.99	0.75	0.86
9	A"	436	380	49.78	4.74	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.409
O2	-0.944	-0.650
O3	1.232	0.185
H4	-0.473	1.432
H5	-1.834	-0.164

	C1	O2	O3	H4	H5
C1		1.4187	1.2524	1.1269	1.9214
O2	1.4187		2.3309	2.1344	1.0146
O3	1.2524	2.3309		2.1125	3.0860
H4	1.1269	2.1344	2.1125		2.0967
H5	1.9214	1.0146	3.0860	2.0967

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	101.827		O2	C1	O3	123.867
O2	C1	H4	109.011		O3	C1	H4	127.122

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	103.038		O2	C1	O3	121.408
O2	C1	H4	113.457		O3	C1	H4	125.135