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 B3PW91/6-31G

	hartrees
Energy at 0K	-358.196629
Energy at 298.15K	-358.201957
Nuclear repulsion energy	230.365563

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3767	3608	69.73
2	A'	3642	3488	58.46
3	A'	3620	3467	65.32
4	A'	1770	1695	146.81
5	A'	1735	1661	320.37
6	A'	1654	1584	137.05
7	A'	1452	1390	5.06
8	A'	1351	1294	91.46
9	A'	1149	1101	255.40
10	A'	1123	1076	12.95
11	A'	781	748	4.21
12	A'	612	586	73.36
13	A'	538	515	1.51
14	A'	422	404	7.32
15	A'	273	262	15.24
16	A"	821	787	9.22
17	A"	701	672	578.03
18	A"	658	631	0.09
19	A"	635	608	4.75
20	A"	426	408	18.11
21	A"	83	80	9.25

Unscaled Zero Point Vibrational Energy (zpe) 13606.6 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 13031.1 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 B3PW91/6-31G

A	B	C
0.19104	0.12027	0.07381

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.742
C2	-0.051	-0.781
O3	-1.111	-1.424
O4	1.058	1.382
O5	-1.226	1.310
N6	1.197	-1.311
H7	1.308	-2.312
H8	2.005	-0.707
H9	-1.156	2.288

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5235	2.4338	1.2366	1.3511	2.3761	3.3216	2.4741	1.9306
C2	1.5235		1.2400	2.4305	2.3984	1.3555	2.0467	2.0574	3.2620
O3	2.4338	1.2400		3.5463	2.7359	2.3109	2.5770	3.1978	3.7120
O4	1.2366	2.4305	3.5463		2.2850	2.6963	3.7018	2.2939	2.3921
O5	1.3511	2.3984	2.7359	2.2850		3.5690	4.4198	3.8091	0.9808
N6	2.3761	1.3555	2.3109	2.6963	3.5690		1.0068	1.0089	4.2997
H7	3.3216	2.0467	2.5770	3.7018	4.4198	1.0068		1.7493	5.2180
H8	2.4741	2.0574	3.1978	2.2939	3.8091	1.0089	1.7493		4.3549
H9	1.9306	3.2620	3.7120	2.3921	0.9808	4.2997	5.2180	4.3549

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	123.124	C1	C2	N6	111.104
C1	O5	H9	110.771	C2	C1	O4	123.083
C2	C1	O5	112.959	C2	N6	H7	119.349
C2	N6	H8	120.242	O3	C2	N6	125.772
O4	C1	O5	123.958	H7	N6	H8	120.409

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.466
2	C	0.516
3	O	-0.423
4	O	-0.423
5	O	-0.529
6	N	-0.763
7	H	0.366
8	H	0.379
9	H	0.411

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

	x	y	z	Total
	2.437	0.828	0.000	2.574
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.552	8.498	0.001
y	8.498	-40.249	-0.003
z	0.001	-0.003	-33.485

Traceless
	x	y	z
x	13.315	8.498	0.001
y	8.498	-11.730	-0.003
z	0.001	-0.003	-1.584

Polar
3z²-r²	-3.169
x²-y²	16.697
xy	8.498
xz	0.001
yz	-0.003

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>	143.525
(<r²>)^1/2	11.980

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-358.202665
Energy at 298.15K	-358.208146
Nuclear repulsion energy	231.721955

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3595	76.16
2	A'	3611	3458	76.99
3	A'	3477	3330	101.26
4	A'	1807	1730	170.38
5	A'	1757	1683	284.28
6	A'	1654	1584	63.53
7	A'	1448	1387	34.56
8	A'	1316	1260	529.53
9	A'	1207	1156	3.60
10	A'	1126	1078	5.16
11	A'	799	765	14.71
12	A'	625	599	9.74
13	A'	553	529	1.54
14	A'	411	393	7.91
15	A'	271	259	46.16
16	A"	798	765	86.75
17	A"	748	717	160.84
18	A"	719	689	333.53
19	A"	657	629	4.94
20	A"	436	417	1.62
21	A"	128	123	12.07

Unscaled Zero Point Vibrational Energy (zpe) 13649.7 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 13072.3 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 B3PW91/6-31G

A	B	C
0.18571	0.12580	0.07499

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.026	-0.785
C2	0.000	0.742
O3	-1.108	1.327
O4	1.061	-1.446
O5	-1.217	-1.309
N6	1.213	1.314
H7	1.303	2.318
H8	2.036	0.729
H9	-1.876	-0.569

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5278	2.3974	1.2283	1.3491	2.4115	3.3554	2.5167	1.9142
C2	1.5278		1.2527	2.4320	2.3852	1.3409	2.0445	2.0363	2.2890
O3	2.3974	1.2527		3.5207	2.6383	2.3207	2.6064	3.2004	2.0462
O4	1.2283	2.4320	3.5207		2.2830	2.7639	3.7711	2.3831	3.0655
O5	1.3491	2.3852	2.6383	2.2830		3.5757	4.4164	3.8391	0.9903
N6	2.4115	1.3409	2.3207	2.7639	3.5757		1.0076	1.0101	3.6178
H7	3.3554	2.0445	2.6064	3.7711	4.4164	1.0076		1.7496	4.2943
H8	2.5167	2.0363	3.2004	2.3831	3.8391	1.0101	1.7496		4.1220
H9	1.9142	2.2890	2.0462	3.0655	0.9903	3.6178	4.2943	4.1220

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	118.811	C1	C2	N6	114.261
C1	O5	H9	108.849	C2	C1	O4	123.507
C2	C1	O5	111.862	C2	N6	H7	120.378
C2	N6	H8	119.363	O3	C2	N6	126.928
O4	C1	O5	124.631	H7	N6	H8	120.259

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.523
2	C	0.473
3	O	-0.474
4	O	-0.406
5	O	-0.555
6	N	-0.750
7	H	0.373
8	H	0.388
9	H	0.427

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

	x	y	z	Total
	1.644	3.054	0.000	3.468
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.483	7.833	0.000
y	7.833	-38.476	0.000
z	0.000	0.000	-33.445

Traceless
	x	y	z
x	5.477	7.833	0.000
y	7.833	-6.512	0.000
z	0.000	0.000	1.034

Polar
3z²-r²	2.069
x²-y²	7.993
xy	7.833
xz	0.000
yz	0.000

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

	x	y	z
x	7.112	-0.099	0.000
y	-0.099	5.129	0.000
z	0.000	0.000	2.042

<r²> (average value of r²) Å²

<r²>	141.511
(<r²>)^1/2	11.896

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

using model chemistry: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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