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 BLYP/3-21G

	hartrees
Energy at 0K	-356.402422
Energy at 298.15K	-356.407601
Nuclear repulsion energy	227.836395

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3548	3529	49.17
2	A'	3402	3384	34.17
3	A'	3294	3276	8.65
4	A'	1703	1693	128.36
5	A'	1669	1660	123.82
6	A'	1579	1571	181.81
7	A'	1352	1345	6.04
8	A'	1266	1259	57.16
9	A'	1073	1067	86.53
10	A'	1058	1052	151.51
11	A'	703	699	2.90
12	A'	577	574	53.85
13	A'	510	507	3.55
14	A'	403	401	10.50
15	A'	254	253	12.26
16	A"	817	813	0.51
17	A"	663	660	160.55
18	A"	654	650	125.65
19	A"	577	573	127.99
20	A"	411	409	50.93
21	A"	115	115	5.54

Unscaled Zero Point Vibrational Energy (zpe) 12814.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12743.7 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 BLYP/3-21G

A	B	C
0.18475	0.11890	0.07234

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.748
C2	-0.052	-0.804
O3	-1.099	-1.477
O4	1.047	1.418
O5	-1.274	1.283
N6	1.239	-1.270
H7	1.426	-2.273
H8	2.000	-0.585
H9	-1.176	2.291

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5527	2.4817	1.2429	1.3818	2.3682	3.3412	2.4037	1.9402
C2	1.5527		1.2447	2.4784	2.4182	1.3727	2.0845	2.0637	3.2926
O3	2.4817	1.2447		3.6034	2.7655	2.3471	2.6479	3.2248	3.7686
O4	1.2429	2.4784	3.6034		2.3251	2.6945	3.7103	2.2178	2.3892
O5	1.3818	2.4182	2.7655	2.3251		3.5824	4.4653	3.7696	1.0125
N6	2.3682	1.3727	2.3471	2.6945	3.5824		1.0205	1.0240	4.3030
H7	3.3412	2.0845	2.6479	3.7103	4.4653	1.0205		1.7830	5.2542
H8	2.4037	2.0637	3.2248	2.2178	3.7696	1.0240	1.7830		4.2852
H9	1.9402	3.2926	3.7686	2.3892	1.0125	4.3030	5.2542	4.2852

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	124.665	C1	C2	N6	107.943
C1	O5	H9	107.257	C2	C1	O4	124.510
C2	C1	O5	110.854	C2	N6	H7	120.442
C2	N6	H8	118.146	O3	C2	N6	127.392
O4	C1	O5	124.636	H7	N6	H8	121.412

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.539
2	C	0.543
3	O	-0.444
4	O	-0.453
5	O	-0.476
6	N	-0.684
7	H	0.309
8	H	0.316
9	H	0.351

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

	x	y	z	Total
	2.193	0.837	0.000	2.348
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.986	7.682	0.001
y	7.682	-38.064	0.000
z	0.001	0.000	-32.977

Traceless
	x	y	z
x	11.535	7.682	0.001
y	7.682	-9.583	0.000
z	0.001	0.000	-1.952

Polar
3z²-r²	-3.904
x²-y²	14.079
xy	7.682
xz	0.001
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	145.375
(<r²>)^1/2	12.057

Conformer 2 (H in)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-356.411568
Energy at 298.15K	-356.417023
Nuclear repulsion energy	229.741227

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3510	56.63
2	A'	3389	3371	43.01
3	A'	2971	2955	101.36
4	A'	1741	1731	133.27
5	A'	1674	1665	133.35
6	A'	1583	1575	69.96
7	A'	1369	1362	262.35
8	A'	1304	1297	243.84
9	A'	1109	1103	18.56
10	A'	1079	1073	5.16
11	A'	724	720	9.42
12	A'	608	604	5.70
13	A'	536	533	0.44
14	A'	395	393	8.69
15	A'	267	265	47.32
16	A"	832	828	98.47
17	A"	799	795	20.62
18	A"	690	686	59.38
19	A"	628	625	249.25
20	A"	434	431	5.18
21	A"	163	162	6.03

Unscaled Zero Point Vibrational Energy (zpe) 12912.1 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12841.1 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 BLYP/3-21G

A	B	C
0.17913	0.12602	0.07398

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.032	-0.799
C2	0.000	0.754
O3	-1.120	1.339
O4	1.068	-1.476
O5	-1.255	-1.277
N6	1.240	1.293
H7	1.390	2.303
H8	2.030	0.638
H9	-1.826	-0.415

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5532	2.4286	1.2379	1.3732	2.4155	3.3862	2.4606	1.8969
C2	1.5532		1.2638	2.4728	2.3881	1.3518	2.0810	2.0329	2.1680
O3	2.4286	1.2638		3.5657	2.6202	2.3604	2.6886	3.2270	1.8906
O4	1.2379	2.4728	3.5657		2.3316	2.7745	3.7931	2.3224	3.0823
O5	1.3732	2.3881	2.6202	2.3316		3.5822	4.4516	3.8024	1.0344
N6	2.4155	1.3518	2.3604	2.7745	3.5822		1.0213	1.0263	3.5092
H7	3.3862	2.0810	2.6886	3.7931	4.4516	1.0213		1.7843	4.2103
H8	2.4606	2.0329	3.2270	2.3224	3.8024	1.0263	1.7843		3.9965
H9	1.8969	2.1680	1.8906	3.0823	1.0344	3.5092	4.2103	3.9965

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	118.750	C1	C2	N6	112.321
C1	O5	H9	103.078	C2	C1	O4	124.349
C2	C1	O5	109.232	C2	N6	H7	121.927
C2	N6	H8	116.827	O3	C2	N6	128.930
O4	C1	O5	126.419	H7	N6	H8	121.246

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.578
2	C	0.533
3	O	-0.469
4	O	-0.447
5	O	-0.503
6	N	-0.691
7	H	0.318
8	H	0.327
9	H	0.353

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

	x	y	z	Total
	1.770	2.984	0.000	3.470
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.354	6.547	0.000
y	6.547	-36.606	0.000
z	0.000	0.000	-32.933

Traceless
	x	y	z
x	4.415	6.547	0.000
y	6.547	-4.963	0.000
z	0.000	0.000	0.548

Polar
3z²-r²	1.095
x²-y²	6.252
xy	6.547
xz	0.000
yz	0.000

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

	x	y	z
x	6.784	0.139	0.000
y	0.139	5.178	0.000
z	0.000	0.000	1.647

<r²> (average value of r²) Å²

<r²>	142.378
(<r²>)^1/2	11.932

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

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

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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