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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	-189.639911
Energy at 298.15K	-189.642623
HF Energy	-189.460806
Nuclear repulsion energy	69.794300

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'	3733	3590	64.73	72.62	0.16	0.27
2	A'	3107	2989	35.72	120.05	0.24	0.39
3	A'	1784	1716	350.90	13.79	0.13	0.23
4	A'	1394	1340	1.90	5.39	0.57	0.73
5	A'	1300	1250	6.72	2.15	0.16	0.28
6	A'	1122	1080	258.19	3.49	0.19	0.32
7	A'	621	597	40.52	3.51	0.33	0.50
8	A"	1049	1009	3.28	1.02	0.75	0.86
9	A"	678	652	136.93	0.39	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.424
O2	-1.038	-0.443
O3	1.167	0.110
H4	-0.379	1.458
H5	-0.660	-1.339

	C1	O2	O3	H4	H5
C1		1.3519	1.2088	1.1012	1.8827
O2	1.3519		2.2732	2.0116	0.9725
O3	1.2088	2.2732		2.0512	2.3327
H4	1.1012	2.0116	2.0512		2.8112
H5	1.8827	0.9725	2.3327	2.8112

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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	-189.633236
Energy at 298.15K
HF Energy	-189.453825
Nuclear repulsion energy	69.601542

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'	3795	3650	61.66	105.15	0.19	0.32
2	A'	3020	2904	67.86	116.82	0.23	0.38
3	A'	1825	1755	284.08	16.84	0.19	0.32
4	A'	1404	1350	0.30	4.72	0.48	0.65
5	A'	1279	1230	299.30	1.88	0.72	0.84
6	A'	1101	1059	58.20	10.49	0.31	0.47
7	A'	649	624	9.44	0.63	0.43	0.60
8	A"	1024	985	0.12	1.19	0.75	0.86
9	A"	531	511	82.82	0.82	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.389
O2	-0.903	-0.625
O3	1.186	0.191
H4	-0.461	1.397
H5	-1.799	-0.260

	C1	O2	O3	H4	H5
C1		1.3585	1.2020	1.1077	1.9126
O2	1.3585		2.2428	2.0700	0.9675
O3	1.2020	2.2428		2.0404	3.0186
H4	1.1077	2.0700	2.0404		2.1297
H5	1.9126	0.9675	3.0186	2.1297

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.060		O2	C1	O3	125.083
O2	C1	H4	109.754		O3	C1	H4	125.163

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.472		O2	C1	O3	122.188
O2	C1	H4	113.755		O3	C1	H4	124.056