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 B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-358.455896
Energy at 298.15K	-358.460862
Nuclear repulsion energy	231.733784

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3727	3570	71.45
2	A'	3681	3526	60.83
3	A'	3596	3445	58.05
4	A'	1841	1763	51.76
5	A'	1822	1746	487.51
6	A'	1621	1553	128.37
7	A'	1435	1375	12.52
8	A'	1331	1275	54.77
9	A'	1203	1152	291.89
10	A'	1105	1058	2.14
11	A'	778	746	8.43
12	A'	610	584	72.58
13	A'	527	505	0.42
14	A'	414	397	4.38
15	A'	269	258	14.84
16	A"	818	783	4.67
17	A"	689	660	147.45
18	A"	639	613	13.13
19	A"	432	414	13.63
20	A"	301	288	247.33
21	A"	67	64	1.36

Unscaled Zero Point Vibrational Energy (zpe) 13452.9 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 12887.9 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 B3LYPultrafine/6-31G*

A	B	C
0.19459	0.12053	0.07443

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.754
C2	-0.056	-0.790
O3	-1.099	-1.416
O4	1.037	1.385
O5	-1.220	1.299
N6	1.195	-1.312
H7	1.313	-2.314
H8	1.998	-0.699
H9	-1.090	2.267

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5447	2.4317	1.2141	1.3366	2.3867	3.3372	2.4708	1.8653
C2	1.5447		1.2165	2.4339	2.3921	1.3556	2.0486	2.0561	3.2276
O3	2.4317	1.2165		3.5221	2.7177	2.2968	2.5740	3.1792	3.6829
O4	1.2141	2.4339	3.5221		2.2589	2.7014	3.7094	2.2950	2.3032
O5	1.3366	2.3921	2.7177	2.2589		3.5574	4.4132	3.7887	0.9765
N6	2.3867	1.3556	2.2968	2.7014	3.5574		1.0092	1.0101	4.2468
H7	3.3372	2.0486	2.5740	3.7094	4.4132	1.0092		1.7545	5.1737
H8	2.4708	2.0561	3.1792	2.2950	3.7887	1.0101	1.7545		4.2826
H9	1.8653	3.2276	3.6829	2.3032	0.9765	4.2468	5.1737	4.2826

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	123.008	C1	C2	N6	110.582
C1	O5	H9	106.454	C2	C1	O4	123.382
C2	C1	O5	112.037	C2	N6	H7	119.333
C2	N6	H8	120.010	O3	C2	N6	126.410
O4	C1	O5	124.582	H7	N6	H8	120.657

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.530
2	C	0.550
3	O	-0.476
4	O	-0.471
5	O	-0.530
6	N	-0.740
7	H	0.353
8	H	0.367
9	H	0.419

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

	x	y	z	Total
	2.177	0.676	0.000	2.279
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.456	-10.014	0.000
y	-10.014	-27.886	0.000
z	0.000	0.000	-32.968

Traceless
	x	y	z
x	-4.029	-10.014	0.000
y	-10.014	5.826	0.000
z	0.000	0.000	-1.797

Polar
3z²-r²	-3.594
x²-y²	-6.570
xy	-10.014
xz	0.000
yz	0.000

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

	x	y	z
x	6.579	-0.173	0.000
y	-0.173	5.931	0.000
z	0.000	0.000	2.455

<r²> (average value of r²) Å²

<r²>	142.017
(<r²>)^1/2	11.917

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-358.462412
Energy at 298.15K	-358.467650
Nuclear repulsion energy	233.267764

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3716	3560	78.75
2	A'	3587	3437	68.62
3	A'	3510	3363	129.34
4	A'	1878	1799	209.45
5	A'	1809	1733	284.71
6	A'	1624	1556	76.45
7	A'	1464	1402	257.30
8	A'	1363	1306	325.26
9	A'	1225	1174	10.14
10	A'	1109	1063	4.10
11	A'	805	771	9.52
12	A'	630	603	12.58
13	A'	545	522	1.79
14	A'	408	391	7.71
15	A'	276	264	40.89
16	A"	806	772	11.40
17	A"	760	728	101.03
18	A"	667	639	3.57
19	A"	464	445	130.10
20	A"	364	348	159.02
21	A"	119	114	4.30

Unscaled Zero Point Vibrational Energy (zpe) 13563.8 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 12994.2 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 B3LYPultrafine/6-31G*

A	B	C
0.18939	0.12619	0.07573

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.011	-0.797
C2	0.000	0.748
O3	-1.075	1.342
O4	1.024	-1.456
O5	-1.227	-1.287
N6	1.228	1.290
H7	1.345	2.293
H8	2.033	0.677
H9	-1.819	-0.499

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5450	2.3989	1.2087	1.3316	2.4160	3.3657	2.5017	1.8541
C2	1.5450		1.2284	2.4306	2.3767	1.3426	2.0485	2.0338	2.2056
O3	2.3989	1.2284		3.4982	2.6338	2.3043	2.6008	3.1783	1.9857
O4	1.2087	2.4306	3.4982		2.2572	2.7539	3.7631	2.3596	2.9998
O5	1.3316	2.3767	2.6338	2.2572		3.5598	4.4086	3.8057	0.9859
N6	2.4160	1.3426	2.3043	2.7539	3.5598		1.0098	1.0113	3.5338
H7	3.3657	2.0485	2.6008	3.7631	4.4086	1.0098		1.7563	4.2201
H8	2.5017	2.0338	3.1783	2.3596	3.8057	1.0113	1.7563		4.0272
H9	1.8541	2.2056	1.9857	2.9998	0.9859	3.5338	4.2201	4.0272

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	119.316	C1	C2	N6	113.398
C1	O5	H9	105.292	C2	C1	O4	123.471
C2	C1	O5	111.212	C2	N6	H7	120.452
C2	N6	H8	118.872	O3	C2	N6	127.286
O4	C1	O5	125.317	H7	N6	H8	120.676

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.566
2	C	0.536
3	O	-0.521
4	O	-0.459
5	O	-0.560
6	N	-0.735
7	H	0.359
8	H	0.376
9	H	0.439

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

	x	y	z	Total
	1.532	2.643	0.000	3.055
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.884	7.095	0.000
y	7.095	-36.792	0.000
z	0.000	0.000	-32.927

Traceless
	x	y	z
x	4.976	7.095	0.000
y	7.095	-5.387	0.000
z	0.000	0.000	0.411

Polar
3z²-r²	0.822
x²-y²	6.908
xy	7.095
xz	0.000
yz	0.000

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

	x	y	z
x	6.907	0.027	0.000
y	0.027	5.452	0.000
z	0.000	0.000	2.444

<r²> (average value of r²) Å²

<r²>	139.648
(<r²>)^1/2	11.817

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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