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 M06-2X/3-21G*

	hartrees
Energy at 0K	-356.316905
Energy at 298.15K	-356.322408
HF Energy	-356.316905
Nuclear repulsion energy	231.216178

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3715	3519	86.81
2	A'	3571	3382	64.22
3	A'	3568	3379	79.93
4	A'	1846	1749	128.75
5	A'	1821	1725	276.97
6	A'	1661	1573	182.77
7	A'	1450	1373	15.12
8	A'	1352	1280	81.66
9	A'	1162	1101	272.76
10	A'	1140	1080	21.09
11	A'	772	732	8.14
12	A'	621	588	69.42
13	A'	548	519	2.57
14	A'	439	416	10.17
15	A'	277	262	12.47
16	A"	867	821	4.23
17	A"	720	682	552.32
18	A"	673	638	25.88
19	A"	660	625	0.92
20	A"	456	432	22.46
21	A"	126	119	6.16

Unscaled Zero Point Vibrational Energy (zpe) 13721.8 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 12997.3 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 M06-2X/3-21G*

A	B	C
0.19044	0.12239	0.07451

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.741
C2	-0.055	-0.792
O3	-1.100	-1.435
O4	1.045	1.377
O5	-1.237	1.284
N6	1.211	-1.272
H7	1.378	-2.271
H8	1.984	-0.613
H9	-1.178	2.276

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5341	2.4380	1.2232	1.3505	2.3493	3.3121	2.4023	1.9347
C2	1.5341		1.2266	2.4321	2.3883	1.3543	2.0592	2.0469	3.2668
O3	2.4380	1.2266		3.5364	2.7216	2.3169	2.6150	3.1913	3.7113
O4	1.2232	2.4321	3.5364		2.2836	2.6542	3.6631	2.2010	2.3977
O5	1.3505	2.3883	2.7216	2.2836		3.5387	4.4124	3.7379	0.9941
N6	2.3493	1.3543	2.3169	2.6542	3.5387		1.0127	1.0151	4.2772
H7	3.3121	2.0592	2.6150	3.6631	4.4124	1.0127		1.7647	5.2158
H8	2.4023	2.0469	3.1913	2.2010	3.7379	1.0151	1.7647		4.2832
H9	1.9347	3.2668	3.7113	2.3977	0.9941	4.2772	5.2158	4.2832

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	123.657	C1	C2	N6	108.693
C1	O5	H9	110.287	C2	C1	O4	123.388
C2	C1	O5	111.618	C2	N6	H7	120.220
C2	N6	H8	118.815	O3	C2	N6	127.649
O4	C1	O5	124.994	H7	N6	H8	120.966

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.636
2	C	0.609
3	O	-0.483
4	O	-0.499
5	O	-0.571
6	N	-0.792
7	H	0.347
8	H	0.357
9	H	0.396

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

	x	y	z	Total
	2.280	0.998	0.000	2.489
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.325	-10.405	0.000
y	-10.405	-27.781	0.000
z	0.000	0.000	-33.170

Traceless
	x	y	z
x	-4.849	-10.405	0.000
y	-10.405	6.466	0.000
z	0.000	0.000	-1.617

Polar
3z²-r²	-3.234
x²-y²	-7.543
xy	-10.405
xz	0.000
yz	0.000

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

	x	y	z
x	5.940	-0.093	0.000
y	-0.093	5.014	0.000
z	0.000	0.000	1.603

<r²> (average value of r²) Å²

<r²>	142.115
(<r²>)^1/2	11.921

Conformer 2 (H in)

Jump to S1C1

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-356.324533
Energy at 298.15K	-356.330248
HF Energy	-356.324533
Nuclear repulsion energy	232.830368

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3694	3499	97.33
2	A'	3536	3349	99.72
3	A'	3404	3224	127.00
4	A'	1894	1794	166.68
5	A'	1804	1709	208.22
6	A'	1656	1569	113.27
7	A'	1451	1374	186.03
8	A'	1374	1301	433.42
9	A'	1232	1167	20.86
10	A'	1141	1080	6.28
11	A'	793	751	11.91
12	A'	645	611	9.14
13	A'	570	540	1.28
14	A'	436	413	7.51
15	A'	299	283	45.04
16	A"	856	811	59.66
17	A"	816	773	158.30
18	A"	734	696	356.09
19	A"	685	649	3.77
20	A"	467	442	0.04
21	A"	165	156	8.10

Unscaled Zero Point Vibrational Energy (zpe) 13825.4 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 13095.4 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 M06-2X/3-21G*

A	B	C
0.18436	0.12920	0.07596

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.020	-0.787
C2	0.000	0.751
O3	-1.099	1.329
O4	1.047	-1.443
O5	-1.235	-1.271
N6	1.232	1.270
H7	1.386	2.271
H8	2.015	0.620
H9	-1.854	-0.479

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5381	2.3940	1.2183	1.3458	2.3872	3.3496	2.4410	1.9000
C2	1.5381		1.2415	2.4307	2.3697	1.3367	2.0576	2.0194	2.2250
O3	2.3940	1.2415		3.5055	2.6043	2.3313	2.6573	3.1935	1.9596
O4	1.2183	2.4307	3.5055		2.2891	2.7185	3.7294	2.2780	3.0577
O5	1.3458	2.3697	2.6043	2.2891		3.5418	4.4072	3.7606	1.0058
N6	2.3872	1.3367	2.3313	2.7185	3.5418		1.0135	1.0178	3.5471
H7	3.3496	2.0576	2.6573	3.7294	4.4072	1.0135		1.7674	4.2502
H8	2.4410	2.0194	3.1935	2.2780	3.7606	1.0178	1.7674		4.0224
H9	1.9000	2.2250	1.9596	3.0577	1.0058	3.5471	4.2502	4.0224

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	118.527	C1	C2	N6	112.081
C1	O5	H9	106.898	C2	C1	O4	123.303
C2	C1	O5	110.330	C2	N6	H7	121.593
C2	N6	H8	117.469	O3	C2	N6	129.392
O4	C1	O5	126.367	H7	N6	H8	120.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.678
2	C	0.584
3	O	-0.521
4	O	-0.487
5	O	-0.595
6	N	-0.792
7	H	0.356
8	H	0.367
9	H	0.409

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

	x	y	z	Total
	1.665	2.934	0.000	3.374
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.479	6.838	0.000
y	6.838	-37.917	0.000
z	0.000	0.000	-33.135

Traceless
	x	y	z
x	5.047	6.838	0.000
y	6.838	-6.110	0.000
z	0.000	0.000	1.064

Polar
3z²-r²	2.127
x²-y²	7.438
xy	6.838
xz	0.000
yz	0.000

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

	x	y	z
x	6.362	-0.136	0.000
y	-0.136	4.459	0.000
z	0.000	0.000	1.585

<r²> (average value of r²) Å²

<r²>	139.698
(<r²>)^1/2	11.819

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

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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