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/cc-pVTZ

	hartrees
Energy at 0K	-356.803549
Energy at 298.15K	-356.808624
Nuclear repulsion energy	233.913277

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3624	3585	113.65
2	A'	3622	3582	68.26
3	A'	3469	3432	57.28
4	A'	1810	1790	220.63
5	A'	1789	1770	306.21
6	A'	1510	1494	125.65
7	A'	1402	1386	70.20
8	A'	1295	1281	40.85
9	A'	1155	1142	200.17
10	A'	1061	1050	6.69
11	A'	769	761	12.32
12	A'	590	584	69.91
13	A'	519	513	0.33
14	A'	402	398	5.75
15	A'	260	257	17.20
16	A"	821	812	5.85
17	A"	683	675	97.28
18	A"	649	642	38.28
19	A"	453	448	66.96
20	A"	365	361	108.98
21	A"	82	81	5.77

Unscaled Zero Point Vibrational Energy (zpe) 13164.1 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 13020.6 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/cc-pVTZ

A	B	C
0.19691	0.12404	0.07610

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.740
C2	-0.063	-0.785
O3	-1.103	-1.405
O4	1.041	1.355
O5	-1.200	1.290
N6	1.180	-1.285
H7	1.321	-2.289
H8	1.956	-0.625
H9	-1.059	2.261

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5260	2.4120	1.2089	1.3202	2.3434	3.3045	2.3858	1.8535
C2	1.5260		1.2106	2.4076	2.3659	1.3400	2.0442	2.0261	3.2045
O3	2.4120	1.2106		3.4946	2.6971	2.2860	2.5799	3.1573	3.6665
O4	1.2089	2.4076	3.4946		2.2420	2.6430	3.6545	2.1814	2.2872
O5	1.3202	2.3659	2.6971	2.2420		3.5064	4.3779	3.6923	0.9811
N6	2.3434	1.3400	2.2860	2.6430	3.5064		1.0142	1.0189	4.1935
H7	3.3045	2.0442	2.5799	3.6545	4.3779	1.0142		1.7812	5.1349
H8	2.3858	2.0261	3.1573	2.1814	3.6923	1.0189	1.7812		4.1742
H9	1.8535	3.2045	3.6665	2.2872	0.9811	4.1935	5.1349	4.1742

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	123.204	C1	C2	N6	109.531
C1	O5	H9	106.360	C2	C1	O4	122.941
C2	C1	O5	112.255	C2	N6	H7	119.892
C2	N6	H8	117.755	O3	C2	N6	127.266
O4	C1	O5	124.804	H7	N6	H8	122.353

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.183
2	C	0.095
3	O	-0.245
4	O	-0.267
5	O	-0.156
6	N	-0.178
7	H	0.172
8	H	0.176
9	H	0.220

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

	x	y	z	Total
	2.133	0.721	0.000	2.251
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.962	-10.207	0.000
y	-10.207	-28.396	0.000
z	0.000	0.000	-33.680

Traceless
	x	y	z
x	-3.924	-10.207	0.000
y	-10.207	5.925	0.000
z	0.000	0.000	-2.001

Polar
3z²-r²	-4.002
x²-y²	-6.566
xy	-10.207
xz	0.000
yz	0.000

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

	x	y	z
x	7.405	-0.291	0.000
y	-0.291	6.995	0.000
z	0.000	0.000	3.524

<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/cc-pVTZ

	hartrees
Energy at 0K	-356.814352
Energy at 298.15K	-356.819761
Nuclear repulsion energy	236.172526

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3609	3570	109.53
2	A'	3453	3415	71.93
3	A'	3190	3156	243.73
4	A'	1849	1828	305.73
5	A'	1786	1766	191.36
6	A'	1527	1510	36.12
7	A'	1433	1417	436.68
8	A'	1337	1322	146.94
9	A'	1217	1204	2.04
10	A'	1068	1056	9.92
11	A'	809	800	7.93
12	A'	625	619	8.22
13	A'	541	535	1.23
14	A'	395	391	16.60
15	A'	267	264	50.58
16	A"	880	870	79.46
17	A"	819	810	1.81
18	A"	685	677	0.25
19	A"	508	503	172.20
20	A"	400	395	30.24
21	A"	141	140	6.95

Unscaled Zero Point Vibrational Energy (zpe) 13268.2 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 13123.5 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/cc-pVTZ

A	B	C
0.19041	0.13245	0.07811

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.018	-0.789
C2	0.000	0.734
O3	-1.087	1.299
O4	1.030	-1.441
O5	-1.216	-1.238
N6	1.211	1.268
H7	1.350	2.273
H8	1.993	0.610
H9	-1.751	-0.385

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5227	2.3627	1.2039	1.3129	2.3779	3.3392	2.4203	1.8149
C2	1.5227		1.2254	2.4063	2.3165	1.3240	2.0476	1.9965	2.0777
O3	2.3627	1.2254		3.4629	2.5409	2.2987	2.6244	3.1558	1.8101
O4	1.2039	2.4063	3.4629		2.2547	2.7149	3.7279	2.2662	2.9751
O5	1.3129	2.3165	2.5409	2.2547		3.4887	4.3489	3.7029	1.0079
N6	2.3779	1.3240	2.2987	2.7149	3.4887		1.0148	1.0210	3.3922
H7	3.3392	2.0476	2.6244	3.7279	4.3489	1.0148		1.7824	4.0842
H8	2.4203	1.9965	3.1558	2.2662	3.7029	1.0210	1.7824		3.8739
H9	1.8149	2.0777	1.8101	2.9751	1.0079	3.3922	4.0842	3.8739

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	118.172	C1	C2	N6	113.112
C1	O5	H9	102.085	C2	C1	O4	123.476
C2	C1	O5	109.336	C2	N6	H7	121.645
C2	N6	H8	116.136	O3	C2	N6	128.717
O4	C1	O5	127.188	H7	N6	H8	122.219

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.181
2	C	0.109
3	O	-0.287
4	O	-0.253
5	O	-0.166
6	N	-0.166
7	H	0.176
8	H	0.185
9	H	0.221

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

	x	y	z	Total
	1.714	2.833	0.000	3.311
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.950	7.136	0.000
y	7.136	-36.622	0.000
z	0.000	0.000	-33.576

Traceless
	x	y	z
x	4.149	7.136	0.000
y	7.136	-4.359	0.000
z	0.000	0.000	0.210

Polar
3z²-r²	0.420
x²-y²	5.672
xy	7.136
xz	0.000
yz	0.000

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

	x	y	z
x	7.619	0.165	0.000
y	0.165	6.510	0.000
z	0.000	0.000	3.491

<r²> (average value of r²) Å²

<r²>	136.245
(<r²>)^1/2	11.672

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

using model chemistry: LSDA/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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