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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	-189.386747
Energy at 298.15K	-189.389496
HF Energy	-188.808981
Nuclear repulsion energy	70.144427

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'	3771	3571	51.50	64.95	0.29	0.45
2	A'	3137	2971	49.44	106.13	0.28	0.44
3	A'	1840	1743	308.12	8.47	0.26	0.41
4	A'	1438	1362	2.72	10.76	0.56	0.72
5	A'	1338	1267	6.49	0.39	0.66	0.80
6	A'	1165	1103	274.35	2.42	0.15	0.26
7	A'	638	604	49.59	4.54	0.58	0.73
8	A"	1071	1014	3.75	1.42	0.75	0.86
9	A"	727	688	175.10	1.71	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.032	-0.441
O3	1.163	0.111
H4	-0.385	1.446
H5	-0.658	-1.333

	C1	O2	O3	H4	H5
C1		1.3441	1.2031	1.0960	1.8723
O2	1.3441		2.2634	1.9948	0.9676
O3	1.2031	2.2634		2.0441	2.3237
H4	1.0960	1.9948	2.0441		2.7925
H5	1.8723	0.9676	2.3237	2.7925

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

using model chemistry: MP2=FULL/6-311G*

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	-189.377207
Energy at 298.15K
HF Energy	-188.799125
Nuclear repulsion energy	69.916888

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'	3836	3633	51.78	82.54	0.30	0.46
2	A'	3025	2865	97.67	104.33	0.27	0.43
3	A'	1879	1779	240.17	9.35	0.20	0.33
4	A'	1464	1386	0.66	9.29	0.61	0.76
5	A'	1315	1245	344.17	4.11	0.67	0.80
6	A'	1135	1075	43.01	6.27	0.41	0.58
7	A'	668	633	12.07	1.37	0.64	0.78
8	A"	1049	993	0.28	1.91	0.75	0.86
9	A"	537	509	117.34	1.64	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-0.900	-0.624
O3	1.182	0.197
H4	-0.462	1.386
H5	-1.791	-0.260

	C1	O2	O3	H4	H5
C1		1.3508	1.1962	1.1046	1.9027
O2	1.3508		2.2376	2.0579	0.9624
O3	1.1962	2.2376		2.0290	3.0072
H4	1.1046	2.0579	2.0290		2.1158
H5	1.9027	0.9624	3.0072	2.1158

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.048		O2	C1	O3	125.298
O2	C1	H4	109.250		O3	C1	H4	125.452

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.533		O2	C1	O3	122.817
O2	C1	H4	113.501		O3	C1	H4	123.683