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 mPW1PW91/6-31G**

	hartrees
Energy at 0K	-358.376990
Energy at 298.15K	-358.382074
Nuclear repulsion energy	232.905375

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3822	3637	80.92
2	A'	3797	3613	88.86
3	A'	3648	3471	64.79
4	A'	1879	1788	70.51
5	A'	1859	1769	501.47
6	A'	1616	1538	131.36
7	A'	1462	1391	33.54
8	A'	1344	1279	71.10
9	A'	1216	1157	261.70
10	A'	1110	1056	3.12
11	A'	794	755	10.69
12	A'	615	585	75.06
13	A'	535	509	0.26
14	A'	418	397	4.50
15	A'	270	257	15.69
16	A"	830	790	4.68
17	A"	691	657	148.22
18	A"	643	612	18.62
19	A"	442	421	29.43
20	A"	347	330	223.56
21	A"	72	69	3.25

Unscaled Zero Point Vibrational Energy (zpe) 13703.1 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 13038.5 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 mPW1PW91/6-31G**

A	B	C
0.19626	0.12191	0.07520

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.750
C2	-0.057	-0.787
O3	-1.100	-1.406
O4	1.038	1.373
O5	-1.209	1.296
N6	1.187	-1.307
H7	1.302	-2.305
H8	1.982	-0.690
H9	-1.080	2.256

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5384	2.4204	1.2100	1.3266	2.3746	3.3208	2.4504	1.8528
C2	1.5384		1.2122	2.4214	2.3807	1.3480	2.0372	2.0418	3.2103
O3	2.4204	1.2122		3.5054	2.7045	2.2885	2.5642	3.1639	3.6620
O4	1.2100	2.4214	3.5054		2.2480	2.6833	3.6868	2.2688	2.2942
O5	1.3266	2.3807	2.7045	2.2480		3.5376	4.3901	3.7591	0.9683
N6	2.3746	1.3480	2.2885	2.6833	3.5376		1.0048	1.0064	4.2223
H7	3.3208	2.0372	2.5642	3.6868	4.3901	1.0048		1.7519	5.1451
H8	2.4504	2.0418	3.1639	2.2688	3.7591	1.0064	1.7519		4.2492
H9	1.8528	3.2103	3.6620	2.2942	0.9683	4.2223	5.1451	4.2492

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	122.827	C1	C2	N6	110.533
C1	O5	H9	106.634	C2	C1	O4	123.085
C2	C1	O5	112.179	C2	N6	H7	119.252
C2	N6	H8	119.569	O3	C2	N6	126.640
O4	C1	O5	124.737	H7	N6	H8	121.179

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.553
2	C	0.551
3	O	-0.486
4	O	-0.485
5	O	-0.463
6	N	-0.647
7	H	0.310
8	H	0.321
9	H	0.346

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

	x	y	z	Total
	2.156	0.709	0.000	2.270
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.823	7.833	0.006
y	7.833	-38.153	0.002
z	0.006	0.002	-32.877

Traceless
	x	y	z
x	11.691	7.833	0.006
y	7.833	-9.803	0.002
z	0.006	0.002	-1.889

Polar
3z²-r²	-3.777
x²-y²	14.330
xy	7.833
xz	0.006
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>	140.631
(<r²>)^1/2	11.859

Conformer 2 (H in)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-358.385998
Energy at 298.15K	-358.391338
Nuclear repulsion energy	234.529023

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3785	3602	97.97
2	A'	3638	3461	83.02
3	A'	3615	3440	145.60
4	A'	1916	1823	226.41
5	A'	1847	1758	304.32
6	A'	1622	1544	75.29
7	A'	1479	1408	253.00
8	A'	1373	1307	346.01
9	A'	1247	1186	2.96
10	A'	1114	1060	6.46
11	A'	823	783	9.68
12	A'	635	605	12.57
13	A'	553	526	1.86
14	A'	408	388	8.52
15	A'	274	261	44.65
16	A"	817	777	9.82
17	A"	778	740	104.19
18	A"	674	641	2.39
19	A"	481	458	182.82
20	A"	396	377	101.80
21	A"	123	117	5.81

Unscaled Zero Point Vibrational Energy (zpe) 13798.9 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 13129.7 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 mPW1PW91/6-31G**

A	B	C
0.19082	0.12798	0.07660

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.011	-0.794
C2	0.000	0.744
O3	-1.075	1.330
O4	1.023	-1.447
O5	-1.219	-1.277
N6	1.221	1.284
H7	1.337	2.282
H8	2.018	0.666
H9	-1.801	-0.488

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5380	2.3852	1.2047	1.3219	2.4040	3.3495	2.4809	1.8373
C2	1.5380		1.2241	2.4188	2.3604	1.3352	2.0379	2.0190	2.1822
O3	2.3852	1.2241		3.4807	2.6107	2.2969	2.5933	3.1630	1.9578
O4	1.2047	2.4188	3.4807		2.2489	2.7381	3.7427	2.3354	2.9821
O5	1.3219	2.3604	2.6107	2.2489		3.5373	4.3820	3.7749	0.9795
N6	2.4040	1.3352	2.2969	2.7381	3.5373		1.0053	1.0077	3.5032
H7	3.3495	2.0379	2.5933	3.7427	4.3820	1.0053		1.7538	4.1860
H8	2.4809	2.0190	3.1630	2.3354	3.7749	1.0077	1.7538		3.9887
H9	1.8373	2.1822	1.9578	2.9821	0.9795	3.5032	4.1860	3.9887

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	118.994	C1	C2	N6	113.401
C1	O5	H9	104.966	C2	C1	O4	123.279
C2	C1	O5	111.022	C2	N6	H7	120.429
C2	N6	H8	118.367	O3	C2	N6	127.605
O4	C1	O5	125.699	H7	N6	H8	121.204

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.591
2	C	0.538
3	O	-0.535
4	O	-0.472
5	O	-0.490
6	N	-0.642
7	H	0.316
8	H	0.330
9	H	0.364

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

	x	y	z	Total
	1.539	2.653	0.000	3.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.795	7.142	0.000
y	7.142	-36.553	0.000
z	0.000	0.000	-32.835

Traceless
	x	y	z
x	4.899	7.142	0.000
y	7.142	-5.238	0.000
z	0.000	0.000	0.339

Polar
3z²-r²	0.678
x²-y²	6.758
xy	7.142
xz	0.000
yz	0.000

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

	x	y	z
x	6.831	0.003	0.000
y	0.003	5.355	0.000
z	0.000	0.000	2.482

<r²> (average value of r²) Å²

<r²>	138.182
(<r²>)^1/2	11.755

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

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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