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 HF/Def2TZVPP

	hartrees
Energy at 0K	-356.707879
Energy at 298.15K	-356.713170
HF Energy	-356.707879
Nuclear repulsion energy	235.669769

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4105	3720	141.29
2	A'	3965	3594	100.94
3	A'	3827	3469	80.76
4	A'	2007	1819	16.65
5	A'	1970	1786	900.76
6	A'	1760	1595	122.36
7	A'	1562	1416	18.38
8	A'	1424	1290	106.07
9	A'	1309	1187	354.63
10	A'	1198	1086	10.26
11	A'	853	774	11.41
12	A'	674	611	92.50
13	A'	576	522	0.05
14	A'	449	407	2.90
15	A'	294	266	17.19
16	A"	943	855	4.51
17	A"	702	636	148.66
18	A"	642	582	44.01
19	A"	482	437	5.30
20	A"	343	311	228.18
21	A"	53	48	4.65

Unscaled Zero Point Vibrational Energy (zpe) 14568.7 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 13205.1 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 HF/Def2TZVPP

A	B	C
0.20385	0.12258	0.07655

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.751
C2	-0.050	-0.783
O3	-1.079	-1.369
O4	1.014	1.354
O5	-1.180	1.315
N6	1.160	-1.338
H7	1.238	-2.325
H8	1.967	-0.766
H9	-1.061	2.254

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5345	2.3787	1.1798	1.3082	2.3896	3.3152	2.4839	1.8395
C2	1.5345		1.1841	2.3876	2.3827	1.3319	2.0092	2.0172	3.2003
O3	2.3787	1.1841		3.4348	2.6858	2.2396	2.5064	3.1050	3.6230
O4	1.1798	2.3876	3.4348		2.1943	2.6967	3.6859	2.3252	2.2606
O5	1.3082	2.3827	2.6858	2.1943		3.5380	4.3697	3.7730	0.9466
N6	2.3896	1.3319	2.2396	2.6967	3.5380		0.9894	0.9887	4.2231
H7	3.3152	2.0092	2.5064	3.6859	4.3697	0.9894		1.7202	5.1230
H8	2.4839	2.0172	3.1050	2.3252	3.7730	0.9887	1.7202		4.2762
H9	1.8395	3.2003	3.6230	2.2606	0.9466	4.2231	5.1230	4.2762

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	121.558	C1	C2	N6	112.761
C1	O5	H9	108.263	C2	C1	O4	122.660
C2	C1	O5	113.660	C2	N6	H7	119.150
C2	N6	H8	120.020	O3	C2	N6	125.681
O4	C1	O5	123.680	H7	N6	H8	120.830

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.506
2	C	0.395
3	O	-0.427
4	O	-0.446
5	O	-0.317
6	N	-0.392
7	H	0.216
8	H	0.226
9	H	0.239

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

	x	y	z	Total
	2.129	0.688	0.000	2.237
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.837	-10.593	0.000
y	-10.593	-28.815	0.000
z	0.000	0.000	-33.380

Traceless
	x	y	z
x	-4.739	-10.593	0.000
y	-10.593	5.794	0.000
z	0.000	0.000	-1.055

Polar
3z²-r²	-2.110
x²-y²	-7.022
xy	-10.593
xz	0.000
yz	0.000

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

	x	y	z
x	6.568	0.105	0.000
y	0.105	5.868	0.000
z	0.000	0.000	3.515

<r²> (average value of r²) Å²

<r²>	139.308
(<r²>)^1/2	11.803

Conformer 2 (H in)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-356.713149
Energy at 298.15K	-356.718690
HF Energy	-356.713149
Nuclear repulsion energy	236.904941

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4035	3657	179.24
2	A'	3953	3583	104.77
3	A'	3817	3460	89.36
4	A'	2043	1852	281.09
5	A'	1944	1762	599.74
6	A'	1764	1599	90.60
7	A'	1577	1430	134.47
8	A'	1445	1309	536.42
9	A'	1318	1195	14.60
10	A'	1204	1091	0.18
11	A'	883	800	8.93
12	A'	691	627	25.22
13	A'	591	536	3.48
14	A'	443	402	6.03
15	A'	296	269	41.67
16	A"	941	853	0.23
17	A"	722	654	130.58
18	A"	689	624	9.90
19	A"	522	473	116.51
20	A"	409	370	158.24
21	A"	105	95	8.64

Unscaled Zero Point Vibrational Energy (zpe) 14695.7 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 13320.2 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 HF/Def2TZVPP

A	B	C
0.19881	0.12738	0.07764

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.010	-0.788
C2	0.000	0.744
O3	-1.055	1.305
O4	1.008	-1.409
O5	-1.187	-1.309
N6	1.194	1.306
H7	1.276	2.292
H8	1.998	0.728
H9	-1.816	-0.593

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5318	2.3483	1.1752	1.3051	2.4053	3.3302	2.5006	1.8363
C2	1.5318		1.1951	2.3766	2.3712	1.3196	2.0065	1.9985	2.2554
O3	2.3483	1.1951		3.4087	2.6173	2.2491	2.5317	3.1076	2.0454
O4	1.1752	2.3766	3.4087		2.1968	2.7207	3.7104	2.3551	2.9391
O5	1.3051	2.3712	2.6173	2.1968		3.5362	4.3628	3.7809	0.9528
N6	2.4053	1.3196	2.2491	2.7207	3.5362		0.9898	0.9903	3.5593
H7	3.3302	2.0065	2.5317	3.7104	4.3628	0.9898		1.7227	4.2296
H8	2.5006	1.9985	3.1076	2.3551	3.7809	0.9903	1.7227		4.0370
H9	1.8363	2.2554	2.0454	2.9391	0.9528	3.5593	4.2296	4.0370

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	118.375	C1	C2	N6	114.832
C1	O5	H9	107.807	C2	C1	O4	122.248
C2	C1	O5	113.164	C2	N6	H7	119.965
C2	N6	H8	119.119	O3	C2	N6	126.793
O4	C1	O5	124.588	H7	N6	H8	120.916

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.495
2	C	0.421
3	O	-0.491
4	O	-0.421
5	O	-0.336
6	N	-0.383
7	H	0.218
8	H	0.234
9	H	0.263

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

	x	y	z	Total
	1.330	2.457	0.000	2.794
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.688	7.754	0.000
y	7.754	-38.158	0.000
z	0.000	0.000	-33.333

Traceless
	x	y	z
x	5.057	7.754	0.000
y	7.754	-6.147	0.000
z	0.000	0.000	1.090

Polar
3z²-r²	2.180
x²-y²	7.470
xy	7.754
xz	0.000
yz	0.000

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

	x	y	z
x	6.747	-0.207	0.000
y	-0.207	5.606	0.000
z	0.000	0.000	3.492

<r²> (average value of r²) Å²

<r²>	137.421
(<r²>)^1/2	11.723

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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