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 B3PW91/6-31G*

	hartrees
Energy at 0K	-358.319572
Energy at 298.15K	-358.324581
Nuclear repulsion energy	232.268236

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3750	3588	80.04
2	A'	3720	3559	68.76
3	A'	3615	3459	62.18
4	A'	1860	1780	56.98
5	A'	1841	1761	497.23
6	A'	1622	1551	130.11
7	A'	1449	1386	19.10
8	A'	1339	1281	61.85
9	A'	1212	1159	277.85
10	A'	1106	1058	2.58
11	A'	785	751	9.77
12	A'	611	584	73.34
13	A'	529	507	0.34
14	A'	414	396	4.34
15	A'	267	256	15.33
16	A"	824	789	4.81
17	A"	694	664	151.13
18	A"	644	616	13.97
19	A"	437	418	19.34
20	A"	322	309	249.66
21	A"	69	66	2.12

Unscaled Zero Point Vibrational Energy (zpe) 13553.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12966.9 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 B3PW91/6-31G*

A	B	C
0.19532	0.12121	0.07480

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.752
C2	-0.057	-0.788
O3	-1.099	-1.412
O4	1.037	1.380
O5	-1.215	1.297
N6	1.191	-1.308
H7	1.311	-2.309
H8	1.992	-0.693
H9	-1.084	2.262

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5411	2.4271	1.2126	1.3318	2.3792	3.3297	2.4612	1.8592
C2	1.5411		1.2149	2.4286	2.3854	1.3518	2.0454	2.0512	3.2190
O3	2.4271	1.2149		3.5157	2.7115	2.2929	2.5719	3.1740	3.6746
O4	1.2126	2.4286	3.5157		2.2538	2.6922	3.6991	2.2828	2.2970
O5	1.3318	2.3854	2.7115	2.2538		3.5462	4.4028	3.7747	0.9745
N6	2.3792	1.3518	2.2929	2.6922	3.5462		1.0084	1.0095	4.2334
H7	3.3297	2.0454	2.5719	3.6991	4.4028	1.0084		1.7533	5.1607
H8	2.4612	2.0512	3.1740	2.2828	3.7747	1.0095	1.7533		4.2659
H9	1.8592	3.2190	3.6746	2.2970	0.9745	4.2334	5.1607	4.2659

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	123.004	C1	C2	N6	110.487
C1	O5	H9	106.409	C2	C1	O4	123.317
C2	C1	O5	112.055	C2	N6	H7	119.427
C2	N6	H8	119.912	O3	C2	N6	126.509
O4	C1	O5	124.628	H7	N6	H8	120.661

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	0.535	0.539
2	C	0.556	0.621
3	O	-0.482	-0.481
4	O	-0.477	-0.490
5	O	-0.541	-0.558
6	N	-0.781	-0.949
7	H	0.372	0.445
8	H	0.386	0.420
9	H	0.432	0.453

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

	x	y	z	Total
	2.192	0.694	0.000	2.299
CHELPG
AIM
ESP	2.216	0.686	0.000	2.320

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.756	-7.835	-0.000
y	-7.835	-38.133	0.000
z	-0.000	0.000	-32.964

Traceless
	x	y	z
x	11.793	-7.835	-0.000
y	-7.835	-9.773	0.000
z	-0.000	0.000	-2.020

Polar
3z²-r²	-4.040
x²-y²	14.377
xy	-7.835
xz	-0.000
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>	141.307
(<r²>)^1/2	11.887

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-358.326390
Energy at 298.15K	-358.331668
Nuclear repulsion energy	233.879160

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3576	86.80
2	A'	3606	3450	72.71
3	A'	3518	3366	143.16
4	A'	1897	1815	219.63
5	A'	1829	1750	286.30
6	A'	1626	1555	76.00
7	A'	1476	1412	264.65
8	A'	1372	1313	330.16
9	A'	1237	1184	4.96
10	A'	1110	1062	5.68
11	A'	813	778	9.64
12	A'	631	604	12.12
13	A'	547	524	1.83
14	A'	407	390	8.98
15	A'	273	261	41.87
16	A"	813	778	17.39
17	A"	776	743	97.50
18	A"	672	643	2.98
19	A"	470	450	156.18
20	A"	379	363	141.34
21	A"	122	116	4.99

Unscaled Zero Point Vibrational Energy (zpe) 13657.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 13065.6 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 B3PW91/6-31G*

A	B	C
0.18997	0.12717	0.07618

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.012	-0.795
C2	0.000	0.746
O3	-1.076	1.335
O4	1.024	-1.454
O5	-1.223	-1.279
N6	1.225	1.287
H7	1.343	2.289
H8	2.027	0.672
H9	-1.807	-0.485

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5413	2.3923	1.2072	1.3267	2.4096	3.3592	2.4933	1.8452
C2	1.5413		1.2269	2.4262	2.3658	1.3387	2.0456	2.0286	2.1861
O3	2.3923	1.2269		3.4910	2.6184	2.3011	2.6003	3.1732	1.9612
O4	1.2072	2.4262	3.4910		2.2539	2.7480	3.7563	2.3514	2.9919
O5	1.3267	2.3658	2.6184	2.2539		3.5463	4.3951	3.7916	0.9856
N6	2.4096	1.3387	2.3011	2.7480	3.5463		1.0090	1.0108	3.5111
H7	3.3592	2.0456	2.6003	3.7563	4.3951	1.0090		1.7551	4.1970
H8	2.4933	2.0286	3.1732	2.3514	3.7916	1.0108	1.7551		4.0050
H9	1.8452	2.1861	1.9612	2.9919	0.9856	3.5111	4.1970	4.0050

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	119.152	C1	C2	N6	113.393
C1	O5	H9	104.914	C2	C1	O4	123.499
C2	C1	O5	110.941	C2	N6	H7	120.584
C2	N6	H8	118.742	O3	C2	N6	127.455
O4	C1	O5	125.560	H7	N6	H8	120.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.576
2	C	0.538
3	O	-0.528
4	O	-0.466
5	O	-0.572
6	N	-0.776
7	H	0.379
8	H	0.395
9	H	0.453

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

	x	y	z	Total
	1.563	2.689	0.000	3.110
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.724	7.121	0.000
y	7.121	-36.581	0.000
z	0.000	0.000	-32.924

Traceless
	x	y	z
x	5.028	7.121	0.000
y	7.121	-5.257	0.000
z	0.000	0.000	0.229

Polar
3z²-r²	0.458
x²-y²	6.857
xy	7.121
xz	0.000
yz	0.000

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

	x	y	z
x	6.869	0.021	0.000
y	0.021	5.405	0.000
z	0.000	0.000	2.462

<r²> (average value of r²) Å²

<r²>	138.865
(<r²>)^1/2	11.784

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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