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 PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-358.114661
Energy at 298.15K	-358.119527
Nuclear repulsion energy	230.496312

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3633	3612	72.76
2	A'	3577	3556	49.73
3	A'	3475	3454	40.44
4	A'	1777	1767	112.92
5	A'	1753	1743	363.98
6	A'	1505	1496	115.60
7	A'	1371	1363	26.21
8	A'	1276	1269	31.28
9	A'	1151	1144	241.15
10	A'	1050	1044	2.26
11	A'	752	747	7.50
12	A'	586	583	62.02
13	A'	507	504	0.40
14	A'	398	396	4.87
15	A'	255	254	13.89
16	A"	804	800	5.58
17	A"	679	675	102.25
18	A"	637	634	12.73
19	A"	416	413	3.92
20	A"	272	271	179.07
21	A"	75	74	0.97

Unscaled Zero Point Vibrational Energy (zpe) 12974.6 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 12899.3 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 PBEPBE/cc-pVDZ

A	B	C
0.19170	0.11987	0.07375

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.753
C2	-0.058	-0.794
O3	-1.104	-1.434
O4	1.042	1.396
O5	-1.232	1.296
N6	1.205	-1.303
H7	1.342	-2.313
H8	1.995	-0.656
H9	-1.079	2.270

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5490	2.4503	1.2244	1.3459	2.3836	3.3470	2.4428	1.8606
C2	1.5490		1.2263	2.4512	2.3975	1.3617	2.0652	2.0579	3.2296
O3	2.4503	1.2263		3.5519	2.7329	2.3133	2.5996	3.1958	3.7036
O4	1.2244	2.4512	3.5519		2.2761	2.7039	3.7207	2.2623	2.2936
O5	1.3459	2.3975	2.7329	2.2761		3.5628	4.4326	3.7713	0.9856
N6	2.3836	1.3617	2.3133	2.7039	3.5628		1.0189	1.0213	4.2402
H7	3.3470	2.0652	2.5996	3.7207	4.4326	1.0189		1.7809	5.1824
H8	2.4428	2.0579	3.1958	2.2623	3.7713	1.0213	1.7809		4.2433
H9	1.8606	3.2296	3.7036	2.2936	0.9856	4.2402	5.1824	4.2433

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	123.566	C1	C2	N6	109.786
C1	O5	H9	104.833	C2	C1	O4	123.795
C2	C1	O5	111.635	C2	N6	H7	119.654
C2	N6	H8	118.747	O3	C2	N6	126.647
O4	C1	O5	124.570	H7	N6	H8	121.599

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.139
2	C	0.047
3	O	-0.201
4	O	-0.218
5	O	-0.098
6	N	-0.043
7	H	0.109
8	H	0.111
9	H	0.155

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

	x	y	z	Total
	2.082	0.617	0.000	2.171
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.866	-9.680	0.000
y	-9.680	-28.166	0.000
z	0.000	0.000	-32.992

Traceless
	x	y	z
x	-3.288	-9.680	0.000
y	-9.680	5.264	0.000
z	0.000	0.000	-1.976

Polar
3z²-r²	-3.952
x²-y²	-5.701
xy	-9.680
xz	0.000
yz	0.000

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

	x	y	z
x	6.868	-0.372	0.000
y	-0.372	6.461	0.000
z	0.000	0.000	2.630

<r²> (average value of r²) Å²

<r²>	142.984
(<r²>)^1/2	11.958

Conformer 2 (H in)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-358.123064
Energy at 298.15K	-358.128249
Nuclear repulsion energy	232.381903

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3623	3602	79.86
2	A'	3468	3448	51.02
3	A'	3260	3241	184.25
4	A'	1809	1798	220.06
5	A'	1748	1738	218.80
6	A'	1516	1507	47.27
7	A'	1412	1404	360.99
8	A'	1319	1311	158.32
9	A'	1181	1174	4.92
10	A'	1059	1053	6.74
11	A'	783	778	7.79
12	A'	612	609	8.46
13	A'	529	526	1.06
14	A'	386	384	9.62
15	A'	259	258	44.18
16	A"	823	818	57.19
17	A"	794	790	21.75
18	A"	665	661	1.05
19	A"	447	444	66.17
20	A"	341	339	129.01
21	A"	130	130	3.58

Unscaled Zero Point Vibrational Energy (zpe) 13080.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 13004.6 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 PBEPBE/cc-pVDZ

A	B	C
0.18648	0.12639	0.07533

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.018	-0.800
C2	0.000	0.746
O3	-1.091	1.337
O4	1.035	-1.473
O5	-1.235	-1.272
N6	1.231	1.294
H7	1.357	2.305
H8	2.029	0.655
H9	-1.777	-0.426

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5464	2.4073	1.2191	1.3390	2.4198	3.3816	2.4828	1.8330
C2	1.5464		1.2404	2.4482	2.3661	1.3471	2.0665	2.0315	2.1285
O3	2.4073	1.2404		3.5228	2.6125	2.3220	2.6320	3.1938	1.8915
O4	1.2191	2.4482	3.5228		2.2788	2.7732	3.7915	2.3488	2.9997
O5	1.3390	2.3661	2.6125	2.2788		3.5586	4.4173	3.7910	1.0041
N6	2.4198	1.3471	2.3220	2.7732	3.5586		1.0193	1.0225	3.4644
H7	3.3816	2.0665	2.6320	3.7915	4.4173	1.0193		1.7820	4.1564
H8	2.4828	2.0315	3.1938	2.3488	3.7910	1.0225	1.7820		3.9566
H9	1.8330	2.1285	1.8915	2.9997	1.0041	3.4644	4.1564	3.9566

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	119.091	C1	C2	N6	113.318
C1	O5	H9	101.995	C2	C1	O4	124.140
C2	C1	O5	109.963	C2	N6	H7	121.060
C2	N6	H8	117.378	O3	C2	N6	127.592
O4	C1	O5	125.896	H7	N6	H8	121.562

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.134
2	C	0.055
3	O	-0.246
4	O	-0.203
5	O	-0.106
6	N	-0.029
7	H	0.115
8	H	0.119
9	H	0.160

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

	x	y	z	Total
	1.654	2.660	0.000	3.132
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.066	6.876	0.000
y	6.876	-36.102	0.000
z	0.000	0.000	-32.934

Traceless
	x	y	z
x	4.452	6.876	0.000
y	6.876	-4.601	0.000
z	0.000	0.000	0.150

Polar
3z²-r²	0.299
x²-y²	6.035
xy	6.876
xz	0.000
yz	0.000

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

	x	y	z
x	7.194	0.209	0.000
y	0.209	5.884	0.000
z	0.000	0.000	2.612

<r²> (average value of r²) Å²

<r²>	140.049
(<r²>)^1/2	11.834

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

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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