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 mPW1PW91/6-311G*

	hartrees
Energy at 0K	-358.460942
Energy at 298.15K	-358.466094
Nuclear repulsion energy	233.387115

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3787	3614	61.25
2	A'	3782	3609	61.82
3	A'	3645	3479	53.96
4	A'	1866	1780	60.15
5	A'	1846	1761	580.97
6	A'	1649	1573	131.84
7	A'	1450	1384	14.39
8	A'	1345	1283	53.99
9	A'	1226	1170	312.91
10	A'	1119	1068	1.95
11	A'	793	757	11.12
12	A'	621	592	77.19
13	A'	536	512	0.38
14	A'	420	401	4.23
15	A'	271	259	14.65
16	A"	854	815	5.28
17	A"	709	676	167.57
18	A"	651	622	12.07
19	A"	450	429	36.90
20	A"	367	350	223.69
21	A"	74	70	4.09

Unscaled Zero Point Vibrational Energy (zpe) 13728.6 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 13102.6 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 mPW1PW91/6-311G*

A	B	C
0.19758	0.12203	0.07544

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.751
C2	-0.058	-0.787
O3	-1.093	-1.404
O4	1.031	1.372
O5	-1.207	1.295
N6	1.186	-1.305
H7	1.304	-2.302
H8	1.986	-0.698
H9	-1.090	2.254

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5388	2.4164	1.2036	1.3239	2.3735	3.3197	2.4578	1.8566
C2	1.5388		1.2055	2.4182	2.3781	1.3474	2.0374	2.0454	3.2112
O3	2.4164	1.2055		3.4958	2.7016	2.2815	2.5604	3.1590	3.6581
O4	1.2036	2.4182	3.4958		2.2387	2.6823	3.6846	2.2798	2.2961
O5	1.3239	2.3781	2.7016	2.2387		3.5337	4.3869	3.7634	0.9660
N6	2.3735	1.3474	2.2815	2.6823	3.5337		1.0037	1.0044	4.2245
H7	3.3197	2.0374	2.5604	3.6846	4.3869	1.0037		1.7429	5.1466
H8	2.4578	2.0454	3.1590	2.2798	3.7634	1.0044	1.7429		4.2626
H9	1.8566	3.2112	3.6581	2.2961	0.9660	4.2245	5.1466	4.2626

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	122.944	C1	C2	N6	110.473
C1	O5	H9	107.315	C2	C1	O4	123.253
C2	C1	O5	112.132	C2	N6	H7	119.406
C2	N6	H8	120.148	O3	C2	N6	126.582
O4	C1	O5	124.615	H7	N6	H8	120.445

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.382
2	C	0.416
3	O	-0.341
4	O	-0.352
5	O	-0.480
6	N	-0.807
7	H	0.377
8	H	0.393
9	H	0.413

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

	x	y	z	Total
	2.234	0.732	0.000	2.351
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.960	-7.910	0.003
y	-7.910	-38.825	0.000
z	0.003	0.000	-33.321

Traceless
	x	y	z
x	12.112	-7.910	0.003
y	-7.910	-10.184	0.000
z	0.003	0.000	-1.928

Polar
3z²-r²	-3.856
x²-y²	14.865
xy	-7.910
xz	0.003
yz	0.000

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>	140.561
(<r²>)^1/2	11.856

Conformer 2 (H in)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-358.468956
Energy at 298.15K	-358.474342
Nuclear repulsion energy	234.861835

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3771	3600	73.63
2	A'	3637	3471	69.29
3	A'	3623	3458	110.50
4	A'	1902	1815	238.48
5	A'	1832	1748	355.90
6	A'	1651	1576	78.24
7	A'	1477	1410	240.94
8	A'	1375	1312	362.98
9	A'	1233	1177	8.19
10	A'	1124	1073	3.83
11	A'	821	784	10.64
12	A'	640	611	13.50
13	A'	553	528	2.12
14	A'	414	395	8.38
15	A'	279	266	40.90
16	A"	843	804	1.55
17	A"	771	736	127.81
18	A"	680	649	3.60
19	A"	490	468	198.66
20	A"	409	391	93.13
21	A"	121	115	6.56

Unscaled Zero Point Vibrational Energy (zpe) 13822.6 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 13192.2 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 mPW1PW91/6-311G*

A	B	C
0.19220	0.12770	0.07672

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.009	-0.794
C2	0.000	0.746
O3	-1.065	1.336
O4	1.014	-1.446
O5	-1.219	-1.279
N6	1.223	1.280
H7	1.343	2.277
H8	2.022	0.670
H9	-1.818	-0.511

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5397	2.3854	1.1974	1.3203	2.4028	3.3480	2.4885	1.8489
C2	1.5397		1.2176	2.4145	2.3635	1.3344	2.0368	2.0234	2.2102
O3	2.3854	1.2176		3.4725	2.6198	2.2885	2.5855	3.1580	1.9947
O4	1.1974	2.4145	3.4725		2.2385	2.7336	3.7371	2.3433	2.9819
O5	1.3203	2.3635	2.6198	2.2385		3.5370	4.3829	3.7814	0.9744
N6	2.4028	1.3344	2.2885	2.7336	3.5370		1.0042	1.0055	3.5291
H7	3.3480	2.0368	2.5855	3.7371	4.3829	1.0042		1.7447	4.2150
H8	2.4885	2.0234	3.1580	2.3433	3.7814	1.0055	1.7447		4.0173
H9	1.8489	2.2102	1.9947	2.9819	0.9744	3.5291	4.2150	4.0173

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	119.336	C1	C2	N6	113.255
C1	O5	H9	106.388	C2	C1	O4	123.321
C2	C1	O5	111.232	C2	N6	H7	120.483
C2	N6	H8	119.029	O3	C2	N6	127.408
O4	C1	O5	125.447	H7	N6	H8	120.488

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.426
2	C	0.378
3	O	-0.392
4	O	-0.339
5	O	-0.489
6	N	-0.798
7	H	0.381
8	H	0.401
9	H	0.432

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

	x	y	z	Total
	1.538	2.697	0.000	3.105
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.944	7.226	0.000
y	7.226	-37.390	0.000
z	0.000	0.000	-33.265

Traceless
	x	y	z
x	5.383	7.226	0.000
y	7.226	-5.785	0.000
z	0.000	0.000	0.401

Polar
3z²-r²	0.803
x²-y²	7.445
xy	7.226
xz	0.000
yz	0.000

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

	x	y	z
x	6.908	-0.008	0.000
y	-0.008	5.441	0.000
z	0.000	0.000	2.750

<r²> (average value of r²) Å²

<r²>	138.356
(<r²>)^1/2	11.762

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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