CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	H out	¹A^'
1	2	yes	H in	¹A^'

Conformer 1 (H out)

Jump to S1C2

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-356.544857
Energy at 298.15K	-356.550122
HF Energy	-356.544857
Nuclear repulsion energy	235.094608

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4050	3639	135.94
2	A'	3976	3572	103.32
3	A'	3843	3453	89.00
4	A'	2047	1839	7.90
5	A'	2008	1804	852.23
6	A'	1786	1605	133.95
7	A'	1589	1428	20.08
8	A'	1445	1298	101.54
9	A'	1332	1197	373.57
10	A'	1212	1089	6.03
11	A'	861	774	11.27
12	A'	671	603	99.92
13	A'	580	521	0.10
14	A'	453	407	3.21
15	A'	297	267	16.31
16	A"	918	825	4.24
17	A"	714	642	208.90
18	A"	654	588	29.43
19	A"	479	430	13.95
20	A"	333	299	306.60
21	A"	53	48	1.99

Unscaled Zero Point Vibrational Energy (zpe) 14650.0 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 13163.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G*

A	B	C
0.20217	0.12261	0.07632

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.753
C2	-0.055	-0.783
O3	-1.087	-1.376
O4	1.024	1.356
O5	-1.189	1.303
N6	1.171	-1.324
H7	1.259	-2.315
H8	1.983	-0.752
H9	-1.086	2.251

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5372	2.3909	1.1881	1.3104	2.3848	3.3164	2.4894	1.8497
C2	1.5372		1.1907	2.3953	2.3747	1.3399	2.0182	2.0382	3.2039
O3	2.3909	1.1907		3.4525	2.6813	2.2587	2.5270	3.1332	3.6265
O4	1.1881	2.3953	3.4525		2.2140	2.6840	3.6782	2.3153	2.2920
O5	1.3104	2.3747	2.6813	2.2140		3.5320	4.3687	3.7798	0.9528
N6	2.3848	1.3399	2.2587	2.6840	3.5320		0.9945	0.9938	4.2277
H7	3.3164	2.0182	2.5270	3.6782	4.3687	0.9945		1.7229	5.1325
H8	2.4894	2.0382	3.1332	2.3153	3.7798	0.9938	1.7229		4.2934
H9	1.8497	3.2039	3.6265	2.2920	0.9528	4.2277	5.1325	4.2934

picture of Oxamic acid state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	121.923	C1	C2	N6	111.788
C1	O5	H9	108.601	C2	C1	O4	122.513
C2	C1	O5	112.773	C2	N6	H7	118.912
C2	N6	H8	120.981	O3	C2	N6	126.289
O4	C1	O5	124.714	H7	N6	H8	120.107

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.694
2	C	0.682
3	O	-0.557
4	O	-0.556
5	O	-0.658
6	N	-0.914
7	H	0.407
8	H	0.427
9	H	0.475

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.222	0.752	0.000	2.346
CHELPG	0.217	2.334	0.002	2.345
AIM
ESP	2.230	0.737	0.000	2.348

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.781	-10.419	0.000
y	-10.419	-28.325	0.004
z	0.000	0.004	-33.092

Traceless
	x	y	z
x	-5.072	-10.419	0.000
y	-10.419	6.111	0.004
z	0.000	0.004	-1.039

Polar
3z²-r²	-2.078
x²-y²	-7.456
xy	-10.419
xz	0.000
yz	0.004

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.892	0.091	0.001
y	0.091	5.058	0.000
z	0.001	0.000	2.388

<r²> (average value of r²) Å²

<r²>	139.497
(<r²>)^1/2	11.811

Conformer 2 (H in)

Jump to S1C1

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-356.549331
Energy at 298.15K	-356.554852
HF Energy	-356.549331
Nuclear repulsion energy	236.343580

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3981	3577	192.68
2	A'	3965	3562	99.02
3	A'	3833	3444	97.97
4	A'	2081	1870	247.67
5	A'	1982	1781	564.58
6	A'	1789	1607	93.54
7	A'	1608	1445	172.37
8	A'	1468	1319	551.69
9	A'	1335	1200	12.18
10	A'	1216	1093	0.76
11	A'	890	800	9.93
12	A'	688	618	25.93
13	A'	595	535	3.47
14	A'	449	404	6.67
15	A'	304	273	40.13
16	A"	903	812	0.03
17	A"	726	653	165.12
18	A"	693	623	12.21
19	A"	518	465	171.97
20	A"	404	363	200.83
21	A"	107	96	6.15

Unscaled Zero Point Vibrational Energy (zpe) 14767.8 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 13268.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G*

A	B	C
0.19686	0.12765	0.07744

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.004	-0.791
C2	0.000	0.746
O3	-1.052	1.326
O4	1.004	-1.422
O5	-1.203	-1.298
N6	1.213	1.289
H7	1.309	2.280
H8	2.021	0.709
H9	-1.841	-0.586

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5371	2.3654	1.1828	1.3085	2.4064	3.3367	2.5137	1.8558
C2	1.5371		1.2008	2.3895	2.3715	1.3291	2.0164	2.0213	2.2718
O3	2.3654	1.2008		3.4319	2.6281	2.2648	2.5459	3.1339	2.0679
O4	1.1828	2.3895	3.4319		2.2101	2.7198	3.7147	2.3613	2.9651
O5	1.3085	2.3715	2.6281	2.2101		3.5396	4.3712	3.7971	0.9563
N6	2.4064	1.3291	2.2648	2.7198	3.5396		0.9950	0.9951	3.5833
H7	3.3367	2.0164	2.5459	3.7147	4.3712	0.9950		1.7249	4.2580
H8	2.5137	2.0213	3.1339	2.3613	3.7971	0.9951	1.7249		4.0728
H9	1.8558	2.2718	2.0679	2.9651	0.9563	3.5833	4.2580	4.0728

picture of Oxamic acid state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.014	C1	C2	N6	113.993
C1	O5	H9	109.063	C2	C1	O4	122.396
C2	C1	O5	112.649	C2	N6	H7	119.668
C2	N6	H8	120.166	O3	C2	N6	126.993
O4	C1	O5	124.955	H7	N6	H8	120.166

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.729
2	C	0.661
3	O	-0.612
4	O	-0.536
5	O	-0.691
6	N	-0.904
7	H	0.412
8	H	0.434
9	H	0.505

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.355	2.565	0.000	2.901
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.388	7.536	0.000
y	7.536	-38.165	0.000
z	0.000	0.000	-33.057

Traceless
	x	y	z
x	5.223	7.536	0.000
y	7.536	-6.443	0.000
z	0.000	0.000	1.220

Polar
3z²-r²	2.439
x²-y²	7.777
xy	7.536
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.148	-0.225	0.000
y	-0.225	4.704	0.000
z	0.000	0.000	2.380

<r²> (average value of r²) Å²

<r²>	137.617
(<r²>)^1/2	11.731

All results from a given calculation for C₂H₃NO₃ (Oxamic acid)

using model chemistry: HF/6-31G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H3NO3 (Oxamic acid)

using model chemistry: HF/6-31G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

All results from a given calculation for C₂H₃NO₃ (Oxamic acid)