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 mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-358.402649
Energy at 298.15K	-358.407726
Nuclear repulsion energy	233.434015

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3810	3638	80.10
2	A'	3792	3620	85.66
3	A'	3645	3480	60.69
4	A'	1870	1786	61.82
5	A'	1853	1769	490.77
6	A'	1603	1530	127.51
7	A'	1451	1385	27.00
8	A'	1336	1275	59.89
9	A'	1207	1153	260.04
10	A'	1103	1053	2.08
11	A'	790	755	10.00
12	A'	613	585	72.18
13	A'	532	508	0.17
14	A'	415	397	4.09
15	A'	268	256	15.62
16	A"	855	816	4.36
17	A"	692	661	117.36
18	A"	647	618	23.59
19	A"	446	426	13.02
20	A"	324	310	188.93
21	A"	73	70	3.15

Unscaled Zero Point Vibrational Energy (zpe) 13663.8 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 13044.8 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.19715	0.12238	0.07551

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.750
C2	-0.058	-0.788
O3	-1.093	-1.406
O4	1.031	1.372
O5	-1.210	1.291
N6	1.188	-1.300
H7	1.314	-2.295
H8	1.975	-0.676
H9	-1.083	2.249

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5391	2.4178	1.2039	1.3254	2.3697	3.3170	2.4356	1.8488
C2	1.5391		1.2062	2.4183	2.3769	1.3468	2.0382	2.0353	3.2049
O3	2.4178	1.2062		3.4971	2.7001	2.2834	2.5659	3.1535	3.6552
O4	1.2039	2.4183	3.4971		2.2426	2.6764	3.6779	2.2542	2.2886
O5	1.3254	2.3769	2.7001	2.2426		3.5305	4.3856	3.7430	0.9661
N6	2.3697	1.3468	2.2834	2.6764	3.5305		1.0032	1.0046	4.2132
H7	3.3170	2.0382	2.5659	3.6779	4.3856	1.0032		1.7494	5.1375
H8	2.4356	2.0353	3.1535	2.2542	3.7430	1.0046	1.7494		4.2308
H9	1.8488	3.2049	3.6552	2.2886	0.9661	4.2132	5.1375	4.2308

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	123.001	C1	C2	N6	110.220
C1	O5	H9	106.512	C2	C1	O4	123.219
C2	C1	O5	111.941	C2	N6	H7	119.584
C2	N6	H8	119.190	O3	C2	N6	126.779
O4	C1	O5	124.841	H7	N6	H8	121.226

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.400
2	C	0.349
3	O	-0.360
4	O	-0.376
5	O	-0.372
6	N	-0.573
7	H	0.296
8	H	0.307
9	H	0.327

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

	x	y	z	Total
	2.065	0.663	0.000	2.169
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.992	-9.810	0.000
y	-9.810	-27.694	0.000
z	0.000	0.000	-32.638

Traceless
	x	y	z
x	-3.826	-9.810	0.000
y	-9.810	5.620	0.000
z	0.000	0.000	-1.795

Polar
3z²-r²	-3.589
x²-y²	-6.298
xy	-9.810
xz	0.000
yz	0.000

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

	x	y	z
x	6.689	-0.212	0.000
y	-0.212	6.226	0.000
z	0.000	0.000	3.101

<r²> (average value of r²) Å²

<r²>	140.037
(<r²>)^1/2	11.834

Conformer 2 (H in)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-358.410633
Energy at 298.15K	-358.415995
Nuclear repulsion energy	235.144725

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3779	3608	94.40
2	A'	3634	3470	75.58
3	A'	3602	3438	147.94
4	A'	1910	1823	231.40
5	A'	1839	1756	285.93
6	A'	1610	1537	76.07
7	A'	1473	1406	248.78
8	A'	1369	1307	314.24
9	A'	1243	1187	3.14
10	A'	1109	1059	4.78
11	A'	821	784	8.56
12	A'	636	607	12.32
13	A'	552	527	1.90
14	A'	406	388	8.93
15	A'	273	261	44.23
16	A"	852	814	0.12
17	A"	796	760	90.03
18	A"	680	650	1.45
19	A"	485	463	116.86
20	A"	383	366	112.63
21	A"	126	120	5.69

Unscaled Zero Point Vibrational Energy (zpe) 13788.9 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 13164.3 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.19178	0.12860	0.07698

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.009	-0.793
C2	0.000	0.745
O3	-1.067	1.332
O4	1.014	-1.448
O5	-1.222	-1.268
N6	1.224	1.275
H7	1.354	2.270
H8	2.010	0.647
H9	-1.792	-0.474

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5376	2.3817	1.1990	1.3196	2.3980	3.3449	2.4649	1.8294
C2	1.5376		1.2178	2.4156	2.3546	1.3341	2.0394	2.0127	2.1672
O3	2.3817	1.2178		3.4721	2.6046	2.2920	2.5963	3.1526	1.9460
O4	1.1990	2.4156	3.4721		2.2424	2.7307	3.7334	2.3196	2.9698
O5	1.3196	2.3546	2.6046	2.2424		3.5283	4.3762	3.7566	0.9777
N6	2.3980	1.3341	2.2920	2.7307	3.5283		1.0037	1.0061	3.4867
H7	3.3449	2.0394	2.5963	3.7334	4.3762	1.0037		1.7510	4.1745
H8	2.4649	2.0127	3.1526	2.3196	3.7566	1.0061	1.7510		3.9641
H9	1.8294	2.1672	1.9460	2.9698	0.9777	3.4867	4.1745	3.9641

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	119.170	C1	C2	N6	113.055
C1	O5	H9	104.578	C2	C1	O4	123.470
C2	C1	O5	110.765	C2	N6	H7	120.820
C2	N6	H8	117.969	O3	C2	N6	127.775
O4	C1	O5	125.766	H7	N6	H8	121.211

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.417
2	C	0.354
3	O	-0.409
4	O	-0.365
5	O	-0.387
6	N	-0.570
7	H	0.302
8	H	0.315
9	H	0.343

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

	x	y	z	Total
	1.512	2.528	0.000	2.946
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.791	6.978	0.000
y	6.978	-35.952	0.000
z	0.000	0.000	-32.601

Traceless
	x	y	z
x	4.485	6.978	0.000
y	6.978	-4.756	0.000
z	0.000	0.000	0.271

Polar
3z²-r²	0.541
x²-y²	6.161
xy	6.978
xz	0.000
yz	0.000

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

	x	y	z
x	6.973	0.066	0.000
y	0.066	5.812	0.000
z	0.000	0.000	3.091

<r²> (average value of r²) Å²

<r²>	137.414
(<r²>)^1/2	11.722

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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