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 LSDA/6-31G**

	hartrees
Energy at 0K	-356.653674
Energy at 298.15K	-356.658741
Nuclear repulsion energy	233.141156

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3656	3587	100.82
2	A'	3640	3572	64.52
3	A'	3489	3424	58.84
4	A'	1842	1807	165.67
5	A'	1814	1780	297.82
6	A'	1526	1497	129.29
7	A'	1420	1394	86.47
8	A'	1301	1276	35.19
9	A'	1165	1143	195.23
10	A'	1066	1046	10.59
11	A'	774	759	14.21
12	A'	587	576	70.98
13	A'	522	512	0.37
14	A'	404	397	7.06
15	A'	261	257	16.48
16	A"	802	787	6.07
17	A"	696	683	127.55
18	A"	658	646	26.23
19	A"	453	445	95.71
20	A"	363	356	132.55
21	A"	88	87	3.84

Unscaled Zero Point Vibrational Energy (zpe) 13263.2 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 13015.2 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 LSDA/6-31G**

A	B	C
0.19486	0.12375	0.07568

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.739
C2	-0.066	-0.786
O3	-1.112	-1.410
O4	1.048	1.357
O5	-1.203	1.292
N6	1.184	-1.284
H7	1.328	-2.290
H8	1.959	-0.618
H9	-1.049	2.264

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5262	2.4194	1.2174	1.3242	2.3436	3.3068	2.3827	1.8506
C2	1.5262		1.2180	2.4159	2.3689	1.3456	2.0506	2.0318	3.2040
O3	2.4194	1.2180		3.5109	2.7037	2.2997	2.5941	3.1714	3.6742
O4	1.2174	2.4159	3.5109		2.2523	2.6446	3.6578	2.1751	2.2844
O5	1.3242	2.3689	2.7037	2.2523		3.5119	4.3859	3.6939	0.9836
N6	2.3436	1.3456	2.2997	2.6446	3.5119		1.0162	1.0214	4.1914
H7	3.3068	2.0506	2.5941	3.6578	4.3859	1.0162		1.7866	5.1363
H8	2.3827	2.0318	3.1714	2.1751	3.6939	1.0214	1.7866		4.1650
H9	1.8506	3.2040	3.6742	2.2844	0.9836	4.1914	5.1363	4.1650

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	123.294	C1	C2	N6	109.227
C1	O5	H9	105.674	C2	C1	O4	123.026
C2	C1	O5	112.229	C2	N6	H7	119.862
C2	N6	H8	117.617	O3	C2	N6	127.479
O4	C1	O5	124.746	H7	N6	H8	122.521

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.430
2	C	0.456
3	O	-0.419
4	O	-0.421
5	O	-0.409
6	N	-0.608
7	H	0.308
8	H	0.314
9	H	0.348

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

	x	y	z	Total
	2.122	0.796	0.000	2.267
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.220	-9.953	0.000
y	-9.953	-27.380	0.000
z	0.000	0.000	-33.075

Traceless
	x	y	z
x	-3.993	-9.953	0.000
y	-9.953	6.267	0.000
z	0.000	0.000	-2.275

Polar
3z²-r²	-4.550
x²-y²	-6.840
xy	-9.953
xz	0.000
yz	0.000

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

	x	y	z
x	6.749	-0.290	0.000
y	-0.290	6.195	0.000
z	0.000	0.000	2.511

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (H in)

Jump to S1C1

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-356.664664
Energy at 298.15K	-356.670041
Nuclear repulsion energy	235.446457

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3640	3572	110.59
2	A'	3470	3406	74.02
3	A'	3170	3111	235.35
4	A'	1874	1839	251.44
5	A'	1817	1783	175.28
6	A'	1541	1512	31.45
7	A'	1448	1421	488.24
8	A'	1344	1318	116.07
9	A'	1229	1206	9.54
10	A'	1071	1051	12.51
11	A'	814	798	8.13
12	A'	623	611	7.47
13	A'	544	534	0.93
14	A'	392	385	15.25
15	A'	269	264	52.24
16	A"	889	873	90.93
17	A"	777	763	2.67
18	A"	693	680	1.09
19	A"	506	497	221.62
20	A"	395	388	35.11
21	A"	146	143	4.94

Unscaled Zero Point Vibrational Energy (zpe) 13326.0 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 13076.8 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 LSDA/6-31G**

A	B	C
0.18812	0.13247	0.07773

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.017	-0.790
C2	0.000	0.735
O3	-1.096	1.301
O4	1.038	-1.444
O5	-1.222	-1.236
N6	1.218	1.265
H7	1.364	2.272
H8	1.993	0.596
H9	-1.745	-0.370

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5249	2.3688	1.2125	1.3160	2.3807	3.3452	2.4139	1.8115
C2	1.5249		1.2335	2.4132	2.3185	1.3284	2.0551	1.9974	2.0655
O3	2.3688	1.2335		3.4768	2.5404	2.3137	2.6443	3.1677	1.7930
O4	1.2125	2.4132	3.4768		2.2688	2.7154	3.7299	2.2528	2.9833
O5	1.3160	2.3185	2.5404	2.2688		3.4938	4.3576	3.6998	1.0123
N6	2.3807	1.3284	2.3137	2.7154	3.4938		1.0168	1.0237	3.3844
H7	3.3452	2.0551	2.6443	3.7299	4.3576	1.0168		1.7892	4.0800
H8	2.4139	1.9974	3.1677	2.2528	3.6998	1.0237	1.7892		3.8609
H9	1.8115	2.0655	1.7930	2.9833	1.0123	3.3844	4.0800	3.8609

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	117.975	C1	C2	N6	112.923
C1	O5	H9	101.367	C2	C1	O4	123.259
C2	C1	O5	109.175	C2	N6	H7	121.828
C2	N6	H8	115.643	O3	C2	N6	129.102
O4	C1	O5	127.566	H7	N6	H8	122.529

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.471
2	C	0.456
3	O	-0.471
4	O	-0.413
5	O	-0.435
6	N	-0.605
7	H	0.317
8	H	0.326
9	H	0.355

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

	x	y	z	Total
	1.726	2.887	0.000	3.364
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.227	6.870	0.000
y	6.870	-35.914	0.000
z	0.000	0.000	-33.018

Traceless
	x	y	z
x	4.239	6.870	0.000
y	6.870	-4.291	0.000
z	0.000	0.000	0.053

Polar
3z²-r²	0.105
x²-y²	5.687
xy	6.870
xz	0.000
yz	0.000

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

	x	y	z
x	7.074	0.174	0.000
y	0.174	5.646	0.000
z	0.000	0.000	2.492

<r²> (average value of r²) Å²

<r²>	136.354
(<r²>)^1/2	11.677

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

using model chemistry: LSDA/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: LSDA/6-31G**

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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