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 wB97X-D/3-21G*

	hartrees
Energy at 0K	-356.367442
Energy at 298.15K	-356.372893
HF Energy	-356.367442
Nuclear repulsion energy	231.304123

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3729	3535	79.89
2	A'	3615	3426	54.67
3	A'	3593	3406	66.78
4	A'	1836	1740	146.22
5	A'	1806	1712	233.29
6	A'	1666	1579	184.20
7	A'	1450	1374	13.86
8	A'	1354	1283	78.42
9	A'	1161	1101	275.13
10	A'	1136	1076	13.74
11	A'	764	725	7.41
12	A'	620	587	66.46
13	A'	547	518	2.91
14	A'	429	407	9.75
15	A'	272	257	14.34
16	A"	875	829	4.32
17	A"	710	673	548.67
18	A"	676	641	0.27
19	A"	640	606	1.03
20	A"	447	424	36.31
21	A"	119	112	7.23

Unscaled Zero Point Vibrational Energy (zpe) 13721.8 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 13005.5 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 wB97X-D/3-21G*

A	B	C
0.19118	0.12203	0.07448

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.739
C2	-0.054	-0.791
O3	-1.096	-1.440
O4	1.042	1.381
O5	-1.234	1.290
N6	1.209	-1.273
H7	1.366	-2.271
H8	1.986	-0.627
H9	-1.187	2.279

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5316	2.4394	1.2239	1.3514	2.3476	3.3050	2.4106	1.9445
C2	1.5316		1.2272	2.4336	2.3923	1.3521	2.0502	2.0472	3.2729
O3	2.4394	1.2272		3.5400	2.7334	2.3112	2.5976	3.1878	3.7205
O4	1.2239	2.4336	3.5400		2.2780	2.6596	3.6661	2.2189	2.4033
O5	1.3514	2.3923	2.7334	2.2780		3.5409	4.4083	3.7476	0.9906
N6	2.3476	1.3521	2.3112	2.6596	3.5409		1.0097	1.0108	4.2850
H7	3.3050	2.0502	2.5976	3.6661	4.4083	1.0097		1.7572	5.2169
H8	2.4106	2.0472	3.1878	2.2189	3.7476	1.0108	1.7572		4.3030
H9	1.9445	3.2729	3.7205	2.4033	0.9906	4.2850	5.2169	4.3030

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	123.946	C1	C2	N6	108.837
C1	O5	H9	111.322	C2	C1	O4	123.673
C2	C1	O5	112.007	C2	N6	H7	119.766
C2	N6	H8	119.382	O3	C2	N6	127.217
O4	C1	O5	124.320	H7	N6	H8	120.852

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.635
2	C	0.617
3	O	-0.492
4	O	-0.505
5	O	-0.563
6	N	-0.802
7	H	0.352
8	H	0.361
9	H	0.396

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

	x	y	z	Total
	2.264	0.980	0.000	2.467
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.823	-10.497	0.000
y	-10.497	-27.388	0.000
z	0.000	0.000	-32.866

Traceless
	x	y	z
x	-4.696	-10.497	0.000
y	-10.497	6.457	0.000
z	0.000	0.000	-1.760

Polar
3z²-r²	-3.520
x²-y²	-7.435
xy	-10.497
xz	0.000
yz	0.000

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

	x	y	z
x	5.906	-0.105	0.000
y	-0.105	5.035	0.000
z	0.000	0.000	1.621

<r²> (average value of r²) Å²

<r²>	141.860
(<r²>)^1/2	11.911

Conformer 2 (H in)

Jump to S1C1

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-356.375064
Energy at 298.15K	-356.380682
HF Energy	-356.375064
Nuclear repulsion energy	232.926899

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3713	3519	89.18
2	A'	3580	3393	80.09
3	A'	3376	3199	122.78
4	A'	1877	1779	172.92
5	A'	1808	1714	191.68
6	A'	1671	1584	112.69
7	A'	1438	1363	65.11
8	A'	1344	1274	537.54
9	A'	1214	1151	2.18
10	A'	1142	1082	4.12
11	A'	780	740	12.64
12	A'	642	608	8.19
13	A'	567	538	1.21
14	A'	406	385	5.88
15	A'	262	248	58.51
16	A"	865	820	39.43
17	A"	807	764	154.64
18	A"	736	698	320.23
19	A"	675	640	43.87
20	A"	464	440	0.41
21	A"	161	153	8.63

Unscaled Zero Point Vibrational Energy (zpe) 13763.2 cm^-1
Scaled (by 0.9478) 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 wB97X-D/3-21G*

A	B	C
0.18541	0.12858	0.07592

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.025	-0.787
C2	0.000	0.744
O3	-1.098	1.321
O4	1.049	-1.448
O5	-1.233	-1.264
N6	1.227	1.277
H7	1.354	2.280
H8	2.023	0.652
H9	-1.869	-0.490

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5317	2.3885	1.2187	1.3457	2.3886	3.3422	2.4622	1.9173
C2	1.5317		1.2398	2.4308	2.3563	1.3377	2.0471	2.0256	2.2396
O3	2.3885	1.2398		3.5039	2.5881	2.3249	2.6325	3.1919	1.9684
O4	1.2187	2.4308	3.5039		2.2898	2.7314	3.7404	2.3151	3.0712
O5	1.3457	2.3563	2.5881	2.2898		3.5367	4.3873	3.7781	1.0011
N6	2.3886	1.3377	2.3249	2.7314	3.5367		1.0103	1.0128	3.5647
H7	3.3422	2.0471	2.6325	3.7404	4.3873	1.0103		1.7600	4.2495
H8	2.4622	2.0256	3.1919	2.3151	3.7781	1.0128	1.7600		4.0562
H9	1.9173	2.2396	1.9684	3.0712	1.0011	3.5647	4.2495	4.0562

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	118.669	C1	C2	N6	112.525
C1	O5	H9	108.676	C2	C1	O4	123.810
C2	C1	O5	109.782	C2	N6	H7	120.713
C2	N6	H8	118.380	O3	C2	N6	128.807
O4	C1	O5	126.408	H7	N6	H8	120.907

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.676
2	C	0.599
3	O	-0.527
4	O	-0.494
5	O	-0.587
6	N	-0.805
7	H	0.361
8	H	0.372
9	H	0.405

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

	x	y	z	Total
	1.672	3.001	0.000	3.436
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.124	6.951	0.000
y	6.951	-37.339	0.000
z	0.000	0.000	-32.829

Traceless
	x	y	z
x	4.960	6.951	0.000
y	6.951	-5.862	0.000
z	0.000	0.000	0.903

Polar
3z²-r²	1.806
x²-y²	7.215
xy	6.951
xz	0.000
yz	0.000

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

	x	y	z
x	6.312	-0.087	0.000
y	-0.087	4.525	0.000
z	0.000	0.000	1.600

<r²> (average value of r²) Å²

<r²>	139.479
(<r²>)^1/2	11.810

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

using model chemistry: wB97X-D/3-21G*

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: wB97X-D/3-21G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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