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 mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-358.401308
Energy at 298.15K	-358.406353
Nuclear repulsion energy	232.974212

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3612	94.79
2	A'	3765	3608	82.38
3	A'	3610	3459	60.90
4	A'	1872	1794	48.22
5	A'	1852	1774	551.61
6	A'	1584	1518	112.13
7	A'	1451	1391	47.70
8	A'	1336	1281	54.22
9	A'	1218	1167	257.97
10	A'	1098	1052	2.19
11	A'	794	761	9.67
12	A'	615	590	71.68
13	A'	534	511	0.21
14	A'	416	399	4.18
15	A'	267	256	14.95
16	A"	852	816	5.26
17	A"	690	662	120.31
18	A"	645	618	20.16
19	A"	439	421	5.06
20	A"	291	279	198.26
21	A"	75	72	1.61

Unscaled Zero Point Vibrational Energy (zpe) 13586.5 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 13019.9 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 mPW1PW91/cc-pVDZ

A	B	C
0.19644	0.12203	0.07527

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.749
C2	-0.058	-0.787
O3	-1.099	-1.407
O4	1.035	1.373
O5	-1.210	1.294
N6	1.188	-1.304
H7	1.310	-2.306
H8	1.980	-0.677
H9	-1.071	2.256

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5374	2.4197	1.2086	1.3268	2.3721	3.3242	2.4404	1.8485
C2	1.5374		1.2111	2.4211	2.3789	1.3486	2.0440	2.0410	3.2073
O3	2.4197	1.2111		3.5043	2.7035	2.2884	2.5708	3.1639	3.6630
O4	1.2086	2.4211	3.5043		2.2460	2.6818	3.6895	2.2577	2.2833
O5	1.3268	2.3789	2.7035	2.2460		3.5355	4.3945	3.7499	0.9716
N6	2.3721	1.3486	2.2884	2.6818	3.5355		1.0092	1.0106	4.2162
H7	3.3242	2.0440	2.5708	3.6895	4.3945	1.0092		1.7614	5.1459
H8	2.4404	2.0410	3.1639	2.2577	3.7499	1.0106	1.7614		4.2322
H9	1.8485	3.2073	3.6630	2.2833	0.9716	4.2162	5.1459	4.2322

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	122.932	C1	C2	N6	110.390
C1	O5	H9	106.044	C2	C1	O4	123.247
C2	C1	O5	112.106	C2	N6	H7	119.508
C2	N6	H8	119.098	O3	C2	N6	126.678
O4	C1	O5	124.648	H7	N6	H8	121.393

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.207
2	C	0.106
3	O	-0.242
4	O	-0.260
5	O	-0.134
6	N	-0.096
7	H	0.123
8	H	0.128
9	H	0.166

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

	x	y	z	Total
	2.127	0.660	0.000	2.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.202	7.771	0.005
y	7.771	-37.944	0.002
z	0.005	0.002	-32.784

Traceless
	x	y	z
x	11.162	7.771	0.005
y	7.771	-9.451	0.002
z	0.005	0.002	-1.711

Polar
3z²-r²	-3.422
x²-y²	13.742
xy	7.771
xz	0.005
yz	0.002

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>	140.533
(<r²>)^1/2	11.855

Conformer 2 (H in)

Jump to S1C1

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-358.410922
Energy at 298.15K	-358.416258
Nuclear repulsion energy	234.673831

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3597	99.48
2	A'	3601	3451	74.02
3	A'	3541	3393	178.17
4	A'	1908	1828	238.61
5	A'	1839	1762	319.85
6	A'	1594	1528	48.72
7	A'	1477	1415	327.68
8	A'	1373	1316	259.93
9	A'	1242	1190	3.42
10	A'	1105	1059	5.88
11	A'	824	790	8.66
12	A'	638	611	12.11
13	A'	553	530	1.76
14	A'	404	387	8.88
15	A'	269	258	45.04
16	A"	848	812	0.88
17	A"	796	762	95.95
18	A"	677	648	2.63
19	A"	472	452	84.50
20	A"	363	347	140.25
21	A"	128	123	4.76

Unscaled Zero Point Vibrational Energy (zpe) 13701.3 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 13129.9 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 mPW1PW91/cc-pVDZ

A	B	C
0.19103	0.12823	0.07673

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.013	-0.794
C2	0.000	0.742
O3	-1.075	1.326
O4	1.021	-1.451
O5	-1.220	-1.271
N6	1.221	1.285
H7	1.338	2.288
H8	2.018	0.662
H9	-1.785	-0.465

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5363	2.3825	1.2033	1.3219	2.4042	3.3545	2.4777	1.8275
C2	1.5363		1.2232	2.4192	2.3542	1.3359	2.0441	2.0197	2.1550
O3	2.3825	1.2232		3.4789	2.6009	2.2964	2.5979	3.1637	1.9265
O4	1.2033	2.4192	3.4789		2.2480	2.7430	3.7520	2.3359	2.9739
O5	1.3219	2.3542	2.6009	2.2480		3.5342	4.3828	3.7709	0.9843
N6	2.4042	1.3359	2.2964	2.7430	3.5342		1.0098	1.0119	3.4781
H7	3.3545	2.0441	2.5979	3.7520	4.3828	1.0098		1.7627	4.1631
H8	2.4777	2.0197	3.1637	2.3359	3.7709	1.0119	1.7627		3.9664
H9	1.8275	2.1550	1.9265	2.9739	0.9843	3.4781	4.1631	3.9664

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	118.961	C1	C2	N6	113.478
C1	O5	H9	103.867	C2	C1	O4	123.571
C2	C1	O5	110.688	C2	N6	H7	120.621
C2	N6	H8	118.025	O3	C2	N6	127.560
O4	C1	O5	125.741	H7	N6	H8	121.354

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.205
2	C	0.109
3	O	-0.291
4	O	-0.242
5	O	-0.140
6	N	-0.081
7	H	0.129
8	H	0.136
9	H	0.176

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

	x	y	z	Total
	1.587	2.617	0.000	3.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.947	7.069	0.000
y	7.069	-36.430	0.000
z	0.000	0.000	-32.735

Traceless
	x	y	z
x	4.635	7.069	0.000
y	7.069	-5.089	0.000
z	0.000	0.000	0.454

Polar
3z²-r²	0.907
x²-y²	6.482
xy	7.069
xz	0.000
yz	0.000

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

	x	y	z
x	6.768	0.056	0.000
y	0.056	5.405	0.000
z	0.000	0.000	2.566

<r²> (average value of r²) Å²

<r²>	137.967
(<r²>)^1/2	11.746

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

using model chemistry: mPW1PW91/cc-pVDZ

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: mPW1PW91/cc-pVDZ

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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