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 mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-358.394311
Energy at 298.15K	-358.399409
Nuclear repulsion energy	232.675694

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3817	3633	95.77
2	A'	3786	3603	95.74
3	A'	3638	3462	68.69
4	A'	1853	1763	26.68
5	A'	1838	1749	668.22
6	A'	1617	1539	120.13
7	A'	1451	1381	27.91
8	A'	1336	1272	91.88
9	A'	1208	1149	255.71
10	A'	1106	1053	3.46
11	A'	792	754	9.93
12	A'	614	585	74.83
13	A'	533	507	0.21
14	A'	417	397	4.23
15	A'	269	256	16.06
16	A"	836	796	6.29
17	A"	679	647	138.13
18	A"	633	603	23.90
19	A"	445	424	32.25
20	A"	373	355	205.62
21	A"	68	65	5.70

Unscaled Zero Point Vibrational Energy (zpe) 13653.4 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 12995.3 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 mPW1PW91/6-31+G**

A	B	C
0.19641	0.12136	0.07501

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.753
C2	-0.056	-0.786
O3	-1.101	-1.403
O4	1.040	1.373
O5	-1.207	1.302
N6	1.184	-1.316
H7	1.289	-2.316
H8	1.990	-0.712
H9	-1.088	2.263

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5403	2.4213	1.2108	1.3256	2.3836	3.3289	2.4715	1.8608
C2	1.5403		1.2137	2.4211	2.3840	1.3481	2.0371	2.0477	3.2189
O3	2.4213	1.2137		3.5059	2.7071	2.2864	2.5583	3.1676	3.6664
O4	1.2108	2.4211	3.5059		2.2483	2.6921	3.6970	2.2909	2.3068
O5	1.3256	2.3840	2.7071	2.2483		3.5448	4.3952	3.7785	0.9687
N6	2.3836	1.3481	2.2864	2.6921	3.5448		1.0059	1.0074	4.2387
H7	3.3289	2.0371	2.5583	3.6970	4.3952	1.0059		1.7506	5.1592
H8	2.4715	2.0477	3.1676	2.2909	3.7785	1.0074	1.7506		4.2808
H9	1.8608	3.2189	3.6664	2.3068	0.9687	4.2387	5.1592	4.2808

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	122.654	C1	C2	N6	111.049
C1	O5	H9	107.378	C2	C1	O4	122.852
C2	C1	O5	112.359	C2	N6	H7	119.138
C2	N6	H8	120.056	O3	C2	N6	126.297
O4	C1	O5	124.789	H7	N6	H8	120.806

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.431
2	C	0.467
3	O	-0.510
4	O	-0.484
5	O	-0.406
6	N	-0.574
7	H	0.346
8	H	0.348
9	H	0.383

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

	x	y	z	Total
	2.261	0.696	0.000	2.366
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.727	8.331	0.009
y	8.331	-39.776	0.004
z	0.009	0.004	-34.029

Traceless
	x	y	z
x	12.175	8.331	0.009
y	8.331	-10.398	0.004
z	0.009	0.004	-1.777

Polar
3z²-r²	-3.555
x²-y²	15.049
xy	8.331
xz	0.009
yz	0.004

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>	141.757
(<r²>)^1/2	11.906

Conformer 2 (H in)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-358.402564
Energy at 298.15K	-358.407888
Nuclear repulsion energy	234.130790

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3775	3593	104.26
2	A'	3640	3464	172.69
3	A'	3629	3454	67.26
4	A'	1894	1802	277.60
5	A'	1823	1735	376.88
6	A'	1621	1543	75.14
7	A'	1464	1394	168.75
8	A'	1359	1294	404.26
9	A'	1232	1173	1.40
10	A'	1110	1056	5.78
11	A'	818	778	9.90
12	A'	633	602	13.17
13	A'	548	522	2.40
14	A'	405	385	7.74
15	A'	268	255	44.51
16	A"	822	783	1.40
17	A"	757	721	115.55
18	A"	663	631	2.80
19	A"	485	461	189.76
20	A"	413	393	78.66
21	A"	117	111	8.58

Unscaled Zero Point Vibrational Energy (zpe) 13737.8 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 13075.6 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 mPW1PW91/6-31+G**

A	B	C
0.19131	0.12680	0.07626

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.011	-0.794
C2	0.000	0.746
O3	-1.075	1.333
O4	1.024	-1.446
O5	-1.215	-1.290
N6	1.218	1.294
H7	1.323	2.295
H8	2.026	0.690
H9	-1.820	-0.521

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5406	2.3883	1.2049	1.3224	2.4122	3.3563	2.5030	1.8509
C2	1.5406		1.2247	2.4199	2.3714	1.3359	2.0369	2.0271	2.2176
O3	2.3883	1.2247		3.4828	2.6268	2.2939	2.5839	3.1672	1.9980
O4	1.2049	2.4199	3.4828		2.2448	2.7469	3.7529	2.3595	2.9907
O5	1.3224	2.3714	2.6268	2.2448		3.5496	4.3926	3.7984	0.9783
N6	2.4122	1.3359	2.2939	2.7469	3.5496		1.0065	1.0085	3.5391
H7	3.3563	2.0369	2.5839	3.7529	4.3926	1.0065		1.7521	4.2199
H8	2.5030	2.0271	3.1672	2.3595	3.7984	1.0085	1.7521		4.0322
H9	1.8509	2.2176	1.9980	2.9907	0.9783	3.5391	4.2199	4.0322

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	119.026	C1	C2	N6	113.795
C1	O5	H9	106.154	C2	C1	O4	123.153
C2	C1	O5	111.618	C2	N6	H7	120.166
C2	N6	H8	119.022	O3	C2	N6	127.179
O4	C1	O5	125.229	H7	N6	H8	120.813

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.493
2	C	0.431
3	O	-0.562
4	O	-0.478
5	O	-0.408
6	N	-0.564
7	H	0.350
8	H	0.354
9	H	0.384

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

	x	y	z	Total
	1.568	2.704	0.000	3.126
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.757	7.656	0.000
y	7.656	-38.100	0.000
z	0.000	0.000	-33.950

Traceless
	x	y	z
x	5.268	7.656	0.000
y	7.656	-5.746	0.000
z	0.000	0.000	0.478

Polar
3z²-r²	0.957
x²-y²	7.343
xy	7.656
xz	0.000
yz	0.000

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

	x	y	z
x	7.820	-0.115	0.000
y	-0.115	6.339	0.000
z	0.000	0.000	3.714

<r²> (average value of r²) Å²

<r²>	139.534
(<r²>)^1/2	11.812

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

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

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: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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