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 PBEPBE/6-31G*

	hartrees
Energy at 0K	-358.079901
Energy at 298.15K	-358.084737
Nuclear repulsion energy	230.355404

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3643	3591	64.95
2	A'	3562	3511	42.87
3	A'	3505	3455	44.47
4	A'	1785	1760	107.54
5	A'	1763	1738	349.23
6	A'	1559	1537	129.01
7	A'	1385	1366	11.21
8	A'	1291	1272	41.06
9	A'	1158	1142	257.41
10	A'	1066	1051	2.37
11	A'	752	741	7.90
12	A'	586	578	64.74
13	A'	508	501	0.50
14	A'	399	394	4.79
15	A'	258	255	14.48
16	A"	787	775	5.72
17	A"	686	676	128.10
18	A"	638	629	8.98
19	A"	414	408	11.85
20	A"	285	281	235.63
21	A"	69	68	0.74

Unscaled Zero Point Vibrational Energy (zpe) 13050.4 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 12863.8 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 PBEPBE/6-31G*

A	B	C
0.19144	0.11973	0.07366

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.754
C2	-0.057	-0.794
O3	-1.104	-1.433
O4	1.043	1.398
O5	-1.233	1.296
N6	1.206	-1.305
H7	1.339	-2.313
H8	2.004	-0.672
H9	-1.088	2.272

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5489	2.4498	1.2253	1.3473	2.3867	3.3466	2.4595	1.8670
C2	1.5489		1.2270	2.4516	2.3986	1.3623	2.0629	2.0638	3.2341
O3	2.4498	1.2270		3.5524	2.7321	2.3136	2.5968	3.1994	3.7044
O4	1.2253	2.4516	3.5524		2.2785	2.7078	3.7222	2.2819	2.3028
O5	1.3473	2.3986	2.7321	2.2785		3.5664	4.4321	3.7886	0.9861
N6	2.3867	1.3623	2.3136	2.7078	3.5664		1.0163	1.0183	4.2492
H7	3.3466	2.0629	2.5968	3.7222	4.4321	1.0163		1.7702	5.1871
H8	2.4595	2.0638	3.1994	2.2819	3.7886	1.0183	1.7702		4.2688
H9	1.8670	3.2341	3.7044	2.3028	0.9861	4.2492	5.1871	4.2688

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	123.479	C1	C2	N6	109.964
C1	O5	H9	105.228	C2	C1	O4	123.767
C2	C1	O5	111.632	C2	N6	H7	119.575
C2	N6	H8	119.501	O3	C2	N6	126.557
O4	C1	O5	124.601	H7	N6	H8	120.925

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.476
2	C	0.508
3	O	-0.448
4	O	-0.442
5	O	-0.495
6	N	-0.718
7	H	0.350
8	H	0.361
9	H	0.408

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

	x	y	z	Total
	2.148	0.654	0.000	2.245
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.001	-9.869	0.000
y	-9.869	-27.765	0.000
z	0.000	0.000	-33.120

Traceless
	x	y	z
x	-3.558	-9.869	0.000
y	-9.869	5.795	0.000
z	0.000	0.000	-2.237

Polar
3z²-r²	-4.473
x²-y²	-6.236
xy	-9.869
xz	0.000
yz	0.000

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

	x	y	z
x	6.870	-0.274	0.000
y	-0.274	6.315	0.000
z	0.000	0.000	2.507

<r²> (average value of r²) Å²

<r²>	143.140
(<r²>)^1/2	11.964

Conformer 2 (H in)

Jump to S1C1

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-358.087473
Energy at 298.15K	-358.092609
Nuclear repulsion energy	232.079422

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3632	3580	72.60
2	A'	3498	3448	54.65
3	A'	3297	3250	139.81
4	A'	1819	1793	201.33
5	A'	1758	1733	211.79
6	A'	1564	1541	72.71
7	A'	1424	1403	307.33
8	A'	1330	1311	226.41
9	A'	1187	1170	7.82
10	A'	1072	1057	6.53
11	A'	780	769	8.90
12	A'	609	601	9.04
13	A'	528	520	1.21
14	A'	394	389	9.34
15	A'	267	263	40.90
16	A"	803	792	73.71
17	A"	760	749	23.40
18	A"	663	654	1.42
19	A"	444	438	111.49
20	A"	347	342	154.67
21	A"	124	122	3.20

Unscaled Zero Point Vibrational Energy (zpe) 13149.5 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 12961.4 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 PBEPBE/6-31G*

A	B	C
0.18621	0.12589	0.07511

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.015	-0.800
C2	0.000	0.749
O3	-1.087	1.346
O4	1.033	-1.470
O5	-1.237	-1.279
N6	1.235	1.289
H7	1.364	2.298
H8	2.035	0.658
H9	-1.802	-0.452

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5485	2.4123	1.2199	1.3406	2.4192	3.3787	2.4916	1.8492
C2	1.5485		1.2405	2.4480	2.3755	1.3478	2.0641	2.0373	2.1649
O3	2.4123	1.2405		3.5258	2.6297	2.3224	2.6294	3.1973	1.9348
O4	1.2199	2.4480	3.5258		2.2790	2.7671	3.7828	2.3524	3.0126
O5	1.3406	2.3755	2.6297	2.2790		3.5647	4.4229	3.8030	1.0014
N6	2.4192	1.3478	2.3224	2.7671	3.5647		1.0168	1.0195	3.5000
H7	3.3787	2.0641	2.6294	3.7828	4.4229	1.0168		1.7718	4.1931
H8	2.4916	2.0373	3.1973	2.3524	3.8030	1.0195	1.7718		3.9941
H9	1.8492	2.1649	1.9348	3.0126	1.0014	3.5000	4.1931	3.9941

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	119.343	C1	C2	N6	113.105
C1	O5	H9	103.340	C2	C1	O4	123.897
C2	C1	O5	110.410	C2	N6	H7	120.961
C2	N6	H8	118.101	O3	C2	N6	127.552
O4	C1	O5	125.693	H7	N6	H8	120.938

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.518
2	C	0.493
3	O	-0.490
4	O	-0.434
5	O	-0.526
6	N	-0.714
7	H	0.357
8	H	0.371
9	H	0.424

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

	x	y	z	Total
	1.613	2.694	0.000	3.140
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.797	6.922	0.000
y	6.922	-36.276	0.000
z	0.000	0.000	-33.076

Traceless
	x	y	z
x	4.879	6.922	0.000
y	6.922	-4.839	0.000
z	0.000	0.000	-0.040

Polar
3z²-r²	-0.079
x²-y²	6.479
xy	6.922
xz	0.000
yz	0.000

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

	x	y	z
x	7.206	0.136	0.000
y	0.136	5.794	0.000
z	0.000	0.000	2.492

<r²> (average value of r²) Å²

<r²>	140.453
(<r²>)^1/2	11.851

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

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

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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