	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/6-311G**

19 10 17 12 22

States and conformations

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/6-311G**

	hartrees
Energy at 0K	-358.571511
Energy at 298.15K	-358.576586
Nuclear repulsion energy	232.296699

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3753	3628	74.95
2	A'	3726	3602	75.06
3	A'	3590	3471	56.45
4	A'	1821	1761	73.01
5	A'	1805	1745	521.94
6	A'	1604	1551	129.02
7	A'	1413	1366	11.76
8	A'	1318	1274	52.57
9	A'	1190	1151	306.26
10	A'	1099	1063	2.35
11	A'	775	749	8.70
12	A'	616	595	72.97
13	A'	528	511	0.42
14	A'	415	402	4.18
15	A'	271	262	14.35
16	A"	836	808	4.28
17	A"	679	657	131.24
18	A"	633	612	22.26
19	A"	438	424	20.35
20	A"	347	335	199.04
21	A"	71	69	3.78

Unscaled Zero Point Vibrational Energy (zpe) 13464.6 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 13017.6 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/6-311G**

A	B	C
0.19589	0.12074	0.07470

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.335
2	C	0.284
3	O	-0.320
4	O	-0.337
5	O	-0.280
6	N	-0.429
7	H	0.240
8	H	0.250
9	H	0.257

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

	x	y	z	Total
	2.164	0.655	0.000	2.261
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.058	-10.098	0.000
y	-10.098	-28.550	0.000
z	0.000	0.000	-33.293

Traceless
	x	y	z
x	-4.137	-10.098	0.000
y	-10.098	5.626	0.000
z	0.000	0.000	-1.489

Polar
3z²-r²	-2.979
x²-y²	-6.509
xy	-10.098
xz	0.000
yz	0.000

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

	x	y	z
x	6.767	-0.213	0.000
y	-0.213	6.152	0.000
z	0.000	0.000	2.842

<r²> (average value of r²) Å²

<r²>	141.912
(<r²>)^1/2	11.913

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-358.577663
Energy at 298.15K	-358.582974
Nuclear repulsion energy	233.796363

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3715	3592	83.88
2	A'	3591	3472	154.30
3	A'	3581	3462	55.77
4	A'	1860	1798	234.84
5	A'	1789	1730	324.49
6	A'	1607	1554	79.25
7	A'	1438	1390	223.20
8	A'	1347	1302	330.64
9	A'	1209	1169	18.34
10	A'	1106	1069	2.35
11	A'	802	776	9.69
12	A'	635	614	13.74
13	A'	546	527	1.92
14	A'	406	392	6.62
15	A'	274	265	41.70
16	A"	829	801	1.20
17	A"	748	723	106.21
18	A"	664	642	3.52
19	A"	474	458	142.00
20	A"	392	379	105.42
21	A"	118	114	6.01

Unscaled Zero Point Vibrational Energy (zpe) 13564.0 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 13113.7 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 B3LYP/6-311G**

A	B	C
0.19085	0.12622	0.07597

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	-0.797	0.000
C2	0.000	0.750	0.000
O3	-1.069	1.341	0.000
O4	1.018	-1.452	0.000
O5	-1.224	-1.289	0.000
N6	1.227	1.290	0.000
H7	1.342	2.290	0.000
H8	2.028	0.676	0.000
H9	-1.819	-0.512	0.000

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5476	2.3958	1.2014	1.3288	2.4161	3.3629	2.4987	1.8515
C2	1.5476		1.2216	2.4261	2.3784	1.3407	2.0430	2.0293	2.2141
O3	2.3958	1.2216		3.4869	2.6350	2.2966	2.5910	3.1675	1.9997
O4	1.2014	2.4261	3.4869		2.2478	2.7501	3.7568	2.3563	2.9884
O5	1.3288	2.3784	2.6350	2.2478		3.5581	4.4044	3.8000	0.9784
N6	2.4161	1.3407	2.2966	2.7501	3.5581		1.0072	1.0087	3.5394
H7	3.3629	2.0430	2.5910	3.7568	4.4044	1.0072		1.7537	4.2246
H8	2.4987	2.0293	3.1675	2.3563	3.8000	1.0087	1.7537		4.0265
H9	1.8515	2.2141	1.9997	2.9884	0.9784	3.5394	4.2246	4.0265

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	119.337		C1	C2	N6	113.358
C1	O5	H9	105.734		C2	C1	O4	123.407
C2	C1	O5	111.327		C2	N6	H7	120.288
C2	N6	H8	118.808		O3	C2	N6	127.305
O4	C1	O5	125.266		H7	N6	H8	120.903

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.348
2	C	0.269
3	O	-0.370
4	O	-0.320
5	O	-0.279
6	N	-0.415
7	H	0.243
8	H	0.257
9	H	0.265

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

	x	y	z	Total
	1.527	2.595	0.000	3.011
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.453	7.212	0.000
y	7.212	-37.439	0.000
z	0.000	0.000	-33.239

Traceless
	x	y	z
x	4.886	7.212	0.000
y	7.212	-5.593	0.000
z	0.000	0.000	0.707

Polar
3z²-r²	1.414
x²-y²	6.986
xy	7.212
xz	0.000
yz	0.000

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

	x	y	z
x	7.073	0.040	0.000
y	0.040	5.634	0.000
z	0.000	0.000	2.825

<r²> (average value of r²) Å²

<r²>	139.599
(<r²>)^1/2	11.815