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 B3LYP/3-21G

	hartrees
Energy at 0K	-356.469295
Energy at 298.15K	-356.474666
Nuclear repulsion energy	230.364985

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3534	65.64
2	A'	3524	3400	52.45
3	A'	3475	3353	28.88
4	A'	1785	1722	145.11
5	A'	1755	1694	187.43
6	A'	1641	1584	178.81
7	A'	1413	1364	9.80
8	A'	1325	1279	68.80
9	A'	1131	1091	224.38
10	A'	1112	1073	47.83
11	A'	744	718	5.21
12	A'	605	584	63.14
13	A'	535	516	2.96
14	A'	421	406	10.01
15	A'	266	257	13.36
16	A"	859	829	1.64
17	A"	683	659	423.56
18	A"	668	645	31.02
19	A"	619	597	34.56
20	A"	435	419	42.58
21	A"	118	114	6.49

Unscaled Zero Point Vibrational Energy (zpe) 13388.0 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 12918.1 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 B3LYP/3-21G

A	B	C
0.18925	0.12133	0.07393

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.742
C2	-0.053	-0.794
O3	-1.097	-1.448
O4	1.043	1.392
O5	-1.247	1.282
N6	1.218	-1.271
H7	1.390	-2.268
H8	1.985	-0.606
H9	-1.170	2.277

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5367	2.4496	1.2293	1.3593	2.3528	3.3157	2.3997	1.9301
C2	1.5367		1.2320	2.4457	2.3947	1.3583	2.0634	2.0472	3.2675
O3	2.4496	1.2320		3.5566	2.7343	2.3224	2.6190	3.1954	3.7257
O4	1.2293	2.4457	3.5566		2.2932	2.6689	3.6771	2.2094	2.3835
O5	1.3593	2.3947	2.7343	2.2932		3.5492	4.4227	3.7437	0.9979
N6	2.3528	1.3583	2.3224	2.6689	3.5492		1.0121	1.0149	4.2769
H7	3.3157	2.0634	2.6190	3.6771	4.4227	1.0121		1.7655	5.2167
H8	2.3997	2.0472	3.1954	2.2094	3.7437	1.0149	1.7655		4.2742
H9	1.9301	3.2675	3.7257	2.3835	0.9979	4.2769	5.2167	4.2742

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	124.073	C1	C2	N6	108.571
C1	O5	H9	108.975	C2	C1	O4	123.934
C2	C1	O5	111.418	C2	N6	H7	120.327
C2	N6	H8	118.521	O3	C2	N6	127.356
O4	C1	O5	124.648	H7	N6	H8	121.152

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	0.609	0.627
2	C	0.599	0.559
3	O	-0.478	-0.460
4	O	-0.489	-0.496
5	O	-0.532	-0.625
6	N	-0.750	-0.894
7	H	0.329	0.431
8	H	0.338	0.388
9	H	0.374	0.471

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

	x	y	z	Total
	2.234	0.910	0.000	2.412
CHELPG
AIM
ESP	2.237	0.914	0.000	2.416

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.757	-7.774	-0.004
y	-7.774	-38.671	0.002
z	-0.004	0.002	-32.885

Traceless
	x	y	z
x	12.021	-7.774	-0.004
y	-7.774	-10.350	0.002
z	-0.004	0.002	-1.671

Polar
3z²-r²	-3.342
x²-y²	14.914
xy	-7.774
xz	-0.004
yz	0.002

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

	x	y	z
x	5.476	-0.341	0.000
y	-0.341	5.930	0.000
z	0.000	0.000	1.634

<r²> (average value of r²) Å²

<r²>	142.796
(<r²>)^1/2	11.950

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-356.477646
Energy at 298.15K	-356.483253
Nuclear repulsion energy	232.098550

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3644	3516	73.27
2	A'	3509	3386	63.32
3	A'	3230	3116	108.48
4	A'	1827	1763	155.82
5	A'	1756	1694	168.51
6	A'	1645	1587	90.87
7	A'	1415	1365	149.77
8	A'	1345	1298	419.63
9	A'	1183	1142	15.46
10	A'	1122	1083	3.72
11	A'	764	737	10.92
12	A'	631	609	7.59
13	A'	559	539	0.89
14	A'	410	396	8.21
15	A'	274	265	49.72
16	A"	852	822	38.10
17	A"	807	779	120.35
18	A"	712	687	201.73
19	A"	669	646	140.96
20	A"	456	440	1.56
21	A"	164	159	7.31

Unscaled Zero Point Vibrational Energy (zpe) 13485.9 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 13012.6 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 B3LYP/3-21G

A	B	C
0.18344	0.12818	0.07546

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.028	-0.791
C2	0.000	0.748
O3	-1.107	1.326
O4	1.055	-1.456
O5	-1.237	-1.272
N6	1.228	1.284
H7	1.369	2.287
H8	2.018	0.644
H9	-1.834	-0.452

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5393	2.4013	1.2240	1.3535	2.3968	3.3575	2.4539	1.8916
C2	1.5393		1.2483	2.4438	2.3694	1.3395	2.0596	2.0209	2.1917
O3	2.4013	1.2483		3.5230	2.6015	2.3347	2.6557	3.1984	1.9212
O4	1.2240	2.4438	3.5230		2.2997	2.7455	3.7563	2.3105	3.0578
O5	1.3535	2.3694	2.6015	2.2997		3.5513	4.4117	3.7778	1.0137
N6	2.3968	1.3395	2.3347	2.7455	3.5513		1.0130	1.0171	3.5194
H7	3.3575	2.0596	2.6557	3.7563	4.4117	1.0130		1.7667	4.2144
H8	2.4539	2.0209	3.1984	2.3105	3.7778	1.0171	1.7667		4.0048
H9	1.8916	2.1917	1.9212	3.0578	1.0137	3.5194	4.2144	4.0048

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	118.587	C1	C2	N6	112.547
C1	O5	H9	105.178	C2	C1	O4	123.953
C2	C1	O5	109.816	C2	N6	H7	121.588
C2	N6	H8	117.438	O3	C2	N6	128.866
O4	C1	O5	126.231	H7	N6	H8	120.975

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.649
2	C	0.584
3	O	-0.509
4	O	-0.480
5	O	-0.558
6	N	-0.754
7	H	0.338
8	H	0.349
9	H	0.382

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

	x	y	z	Total
	1.709	2.978	0.000	3.434
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.366	6.748	0.000
y	6.748	-37.128	0.000
z	0.000	0.000	-32.845

Traceless
	x	y	z
x	4.620	6.748	0.000
y	6.748	-5.522	0.000
z	0.000	0.000	0.902

Polar
3z²-r²	1.805
x²-y²	6.761
xy	6.748
xz	0.000
yz	0.000

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

	x	y	z
x	6.485	0.001	0.000
y	0.001	4.770	0.000
z	0.000	0.000	1.612

<r²> (average value of r²) Å²

<r²>	140.181
(<r²>)^1/2	11.840

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

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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