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	-358.331955
Energy at 298.15K	-358.337005
Nuclear repulsion energy	232.359082

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'	3788	3631	74.92
2	A'	3773	3616	84.92
3	A'	3624	3473	61.12
4	A'	1858	1781	71.60
5	A'	1839	1763	480.93
6	A'	1603	1537	131.27
7	A'	1445	1385	28.25
8	A'	1332	1276	66.36
9	A'	1203	1153	264.86
10	A'	1100	1055	2.85
11	A'	785	752	10.24
12	A'	610	585	73.26
13	A'	530	508	0.32
14	A'	414	397	4.59
15	A'	268	257	15.55
16	A"	823	788	4.66
17	A"	688	659	145.57
18	A"	640	614	17.30
19	A"	438	420	27.18
20	A"	342	328	223.30
21	A"	71	68	3.16

Unscaled Zero Point Vibrational Energy (zpe) 13586.8 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 13021.6 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
0.19542	0.12128	0.07484

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	-0.789
O3	-1.100	-1.411
O4	1.039	1.378
O5	-1.213	1.298
N6	1.190	-1.308
H7	1.307	-2.308
H8	1.987	-0.691
H9	-1.082	2.260

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5416	2.4268	1.2128	1.3306	2.3792	3.3272	2.4552	1.8566
C2	1.5416		1.2150	2.4279	2.3860	1.3509	2.0415	2.0461	3.2168
O3	2.4268	1.2150		3.5149	2.7119	2.2928	2.5687	3.1701	3.6714
O4	1.2128	2.4279	3.5149		2.2533	2.6904	3.6956	2.2754	2.2973
O5	1.3306	2.3860	2.7119	2.2533		3.5455	4.3996	3.7677	0.9706
N6	2.3792	1.3509	2.2928	2.6904	3.5455		1.0065	1.0081	4.2306
H7	3.3272	2.0415	2.5687	3.6956	4.3996	1.0065		1.7546	5.1552
H8	2.4552	2.0461	3.1701	2.2754	3.7677	1.0081	1.7546		4.2576
H9	1.8566	3.2168	3.6714	2.2973	0.9706	4.2306	5.1552	4.2576

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	122.937	C1	C2	N6	110.500
C1	O5	H9	106.509	C2	C1	O4	123.196
C2	C1	O5	112.134	C2	N6	H7	119.273
C2	N6	H8	119.594	O3	C2	N6	126.563
O4	C1	O5	124.671	H7	N6	H8	121.133

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.544
2	C	0.544
3	O	-0.482
4	O	-0.480
5	O	-0.457
6	N	-0.639
7	H	0.308
8	H	0.319
9	H	0.345

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

	x	y	z	Total
	2.159	0.699	0.000	2.269
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.820	7.853	0.008
y	7.853	-38.098	0.004
z	0.008	0.004	-32.883

Traceless
	x	y	z
x	11.670	7.853	0.008
y	7.853	-9.747	0.004
z	0.008	0.004	-1.924

Polar
3z²-r²	-3.847
x²-y²	14.278
xy	7.853
xz	0.008
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>	141.196
(<r²>)^1/2	11.883

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-358.338911
Energy at 298.15K	-358.344216
Nuclear repulsion energy	234.009352

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'	3761	3604	93.64
2	A'	3614	3464	74.89
3	A'	3575	3426	146.88
4	A'	1896	1817	221.95
5	A'	1828	1752	287.65
6	A'	1609	1542	76.46
7	A'	1464	1403	250.92
8	A'	1362	1305	338.02
9	A'	1234	1183	2.81
10	A'	1105	1059	6.30
11	A'	813	779	9.65
12	A'	631	605	11.99
13	A'	548	525	1.75
14	A'	403	387	8.44
15	A'	271	259	44.58
16	A"	811	777	15.14
17	A"	776	744	96.36
18	A"	670	642	2.40
19	A"	476	456	174.98
20	A"	392	375	105.21
21	A"	123	118	5.71

Unscaled Zero Point Vibrational Energy (zpe) 13679.9 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 13110.9 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
0.19004	0.12737	0.07626

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	-1.077	1.333
O4	1.025	-1.452
O5	-1.222	-1.279
N6	1.223	1.287
H7	1.339	2.287
H8	2.022	0.669
H9	-1.802	-0.485

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5411	2.3909	1.2074	1.3256	2.4091	3.3563	2.4864	1.8400
C2	1.5411		1.2270	2.4253	2.3648	1.3379	2.0422	2.0230	2.1822
O3	2.3909	1.2270		3.4897	2.6158	2.3012	2.5981	3.1691	1.9575
O4	1.2074	2.4253	3.4897		2.2540	2.7464	3.7528	2.3436	2.9875
O5	1.3256	2.3648	2.6158	2.2540		3.5447	4.3908	3.7836	0.9823
N6	2.4091	1.3379	2.3012	2.7464	3.5447		1.0071	1.0094	3.5062
H7	3.3563	2.0422	2.5981	3.7528	4.3908	1.0071		1.7564	4.1898
H8	2.4864	2.0230	3.1691	2.3436	3.7836	1.0094	1.7564		3.9937
H9	1.8400	2.1822	1.9575	2.9875	0.9823	3.5062	4.1898	3.9937

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	119.047	C1	C2	N6	113.418
C1	O5	H9	104.759	C2	C1	O4	123.410
C2	C1	O5	110.940	C2	N6	H7	120.469
C2	N6	H8	118.379	O3	C2	N6	127.535
O4	C1	O5	125.650	H7	N6	H8	121.152

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.581
2	C	0.531
3	O	-0.529
4	O	-0.467
5	O	-0.484
6	N	-0.635
7	H	0.314
8	H	0.328
9	H	0.361

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

	x	y	z	Total
	1.551	2.666	0.000	3.084
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.785	7.137	0.000
y	7.137	-36.511	0.000
z	0.000	0.000	-32.841

Traceless
	x	y	z
x	4.891	7.137	0.000
y	7.137	-5.198	0.000
z	0.000	0.000	0.307

Polar
3z²-r²	0.613
x²-y²	6.726
xy	7.137
xz	0.000
yz	0.000

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

	x	y	z
x	6.897	0.023	0.000
y	0.023	5.431	0.000
z	0.000	0.000	2.487

<r²> (average value of r²) Å²

<r²>	138.698
(<r²>)^1/2	11.777

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)