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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	-189.538849
Energy at 298.15K	-189.541574
HF Energy	-188.840223
Nuclear repulsion energy	70.359787

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'	3783	3566	81.52	61.93	0.16	0.27
2	A'	3138	2958	32.27	106.75	0.25	0.40
3	A'	1816	1712	339.02	16.77	0.14	0.24
4	A'	1420	1339	1.39	5.70	0.49	0.66
5	A'	1308	1233	19.30	2.02	0.20	0.33
6	A'	1142	1077	261.79	2.79	0.15	0.26
7	A'	630	594	43.06	3.22	0.34	0.51
8	A"	1066	1005	3.03	0.89	0.75	0.86
9	A"	686	646	139.06	0.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.030	-0.437
O3	1.158	0.107
H4	-0.373	1.445
H5	-0.653	-1.328

	C1	O2	O3	H4	H5
C1		1.3397	1.1999	1.0916	1.8654
O2	1.3397		2.2552	1.9934	0.9675
O3	1.1999	2.2552		2.0342	2.3109
H4	1.0916	1.9934	2.0342		2.7872
H5	1.8654	0.9675	2.3109	2.7872

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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	-189.532023
Energy at 298.15K
HF Energy	-188.832646
Nuclear repulsion energy	70.140958

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'	3852	3632	84.89	86.02	0.19	0.32
2	A'	3050	2875	62.41	106.22	0.24	0.38
3	A'	1854	1748	279.83	17.68	0.17	0.29
4	A'	1433	1351	0.02	5.30	0.46	0.63
5	A'	1280	1207	326.89	1.38	0.74	0.85
6	A'	1127	1062	38.56	8.50	0.28	0.44
7	A'	662	624	10.66	0.93	0.41	0.58
8	A"	1044	984	0.05	1.14	0.75	0.86
9	A"	540	509	87.82	0.39	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.384
O2	-0.897	-0.620
O3	1.178	0.191
H4	-0.459	1.382
H5	-1.787	-0.253

	C1	O2	O3	H4	H5
C1		1.3463	1.1934	1.0982	1.8966
O2	1.3463		2.2275	2.0490	0.9623
O3	1.1934	2.2275		2.0240	2.9972
H4	1.0982	2.0490	2.0240		2.1056
H5	1.8966	0.9623	2.9972	2.1056

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.794		O2	C1	O3	125.164
O2	C1	H4	109.733		O3	C1	H4	125.103

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.348		O2	C1	O3	122.470
O2	C1	H4	113.516		O3	C1	H4	124.014