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 mPW1PW91/3-21G*

	hartrees
Energy at 0K	-356.380624
Energy at 298.15K	-356.386041
Nuclear repulsion energy	231.343744

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3712	3525	79.44
2	A'	3570	3390	65.06
3	A'	3561	3382	45.95
4	A'	1820	1729	149.12
5	A'	1790	1700	213.05
6	A'	1651	1568	179.77
7	A'	1440	1367	12.93
8	A'	1348	1280	74.83
9	A'	1149	1091	257.43
10	A'	1126	1069	16.09
11	A'	761	723	6.50
12	A'	611	580	66.59
13	A'	542	515	2.70
14	A'	424	403	10.02
15	A'	266	253	14.47
16	A"	873	829	2.87
17	A"	701	665	523.27
18	A"	677	643	0.00
19	A"	635	603	3.61
20	A"	442	420	40.35
21	A"	120	114	7.12

Unscaled Zero Point Vibrational Energy (zpe) 13608.6 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 12922.7 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 mPW1PW91/3-21G*

A	B	C
0.19063	0.12256	0.07460

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.738
C2	-0.056	-0.791
O3	-1.099	-1.440
O4	1.044	1.381
O5	-1.237	1.280
N6	1.210	-1.266
H7	1.381	-2.261
H8	1.975	-0.602
H9	-1.163	2.270

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5296	2.4395	1.2260	1.3503	2.3409	3.3020	2.3870	1.9238
C2	1.5296		1.2289	2.4339	2.3839	1.3519	2.0560	2.0396	3.2551
O3	2.4395	1.2289		3.5424	2.7238	2.3154	2.6125	3.1863	3.7108
O4	1.2260	2.4339	3.5424		2.2829	2.6518	3.6575	2.1906	2.3799
O5	1.3503	2.3839	2.7238	2.2829		3.5311	4.4040	3.7229	0.9927
N6	2.3409	1.3519	2.3154	2.6518	3.5311		1.0099	1.0131	4.2588
H7	3.3020	2.0560	2.6125	3.6575	4.4040	1.0099		1.7623	5.1970
H8	2.3870	2.0396	3.1863	2.1906	3.7229	1.0131	1.7623		4.2546
H9	1.9238	3.2551	3.7108	2.3799	0.9927	4.2588	5.1970	4.2546

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	123.989	C1	C2	N6	108.503
C1	O5	H9	109.441	C2	C1	O4	123.700
C2	C1	O5	111.593	C2	N6	H7	120.346
C2	N6	H8	118.475	O3	C2	N6	127.509
O4	C1	O5	124.707	H7	N6	H8	121.179

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.631
2	C	0.618
3	O	-0.493
4	O	-0.504
5	O	-0.557
6	N	-0.801
7	H	0.351
8	H	0.361
9	H	0.393

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

	x	y	z	Total
	2.267	0.959	0.000	2.462
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.758	-10.394	0.000
y	-10.394	-27.509	0.000
z	0.000	0.000	-32.962

Traceless
	x	y	z
x	-4.523	-10.394	0.000
y	-10.394	6.351	0.000
z	0.000	0.000	-1.828

Polar
3z²-r²	-3.657
x²-y²	-7.249
xy	-10.394
xz	0.000
yz	0.000

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

	x	y	z
x	5.971	-0.151	0.000
y	-0.151	5.172	0.000
z	0.000	0.000	1.639

<r²> (average value of r²) Å²

<r²>	141.693
(<r²>)^1/2	11.903

Conformer 2 (H in)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-356.389081
Energy at 298.15K	-356.394726
Nuclear repulsion energy	233.114157

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3693	3507	88.26
2	A'	3554	3375	76.56
3	A'	3279	3114	129.89
4	A'	1862	1769	172.96
5	A'	1792	1702	166.23
6	A'	1656	1572	103.96
7	A'	1439	1366	127.31
8	A'	1361	1292	473.47
9	A'	1209	1148	6.68
10	A'	1134	1077	5.54
11	A'	781	742	11.50
12	A'	638	606	7.75
13	A'	565	537	1.02
14	A'	412	392	10.17
15	A'	271	258	51.99
16	A"	864	820	51.56
17	A"	826	784	125.07
18	A"	733	696	285.42
19	A"	682	647	73.04
20	A"	462	439	0.77
21	A"	166	158	7.91

Unscaled Zero Point Vibrational Energy (zpe) 13688.4 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 12998.5 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 mPW1PW91/3-21G*

A	B	C
0.18460	0.12968	0.07617

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.029	-0.788
C2	0.000	0.744
O3	-1.107	1.313
O4	1.054	-1.450
O5	-1.230	-1.262
N6	1.221	1.281
H7	1.359	2.283
H8	2.012	0.645
H9	-1.822	-0.442

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5329	2.3889	1.2205	1.3454	2.3881	3.3465	2.4465	1.8826
C2	1.5329		1.2448	2.4347	2.3534	1.3334	2.0524	2.0140	2.1741
O3	2.3889	1.2448		3.5084	2.5780	2.3280	2.6496	3.1896	1.8954
O4	1.2205	2.4347	3.5084		2.2923	2.7366	3.7454	2.3037	3.0474
O5	1.3454	2.3534	2.5780	2.2923		3.5319	4.3894	3.7611	1.0105
N6	2.3881	1.3334	2.3280	2.7366	3.5319		1.0109	1.0152	3.4966
H7	3.3465	2.0524	2.6496	3.7454	4.3894	1.0109		1.7631	4.1882
H8	2.4465	2.0140	3.1896	2.3037	3.7611	1.0152	1.7631		3.9845
H9	1.8826	2.1741	1.8954	3.0474	1.0105	3.4966	4.1882	3.9845

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	118.273	C1	C2	N6	112.664
C1	O5	H9	105.203	C2	C1	O4	123.931
C2	C1	O5	109.531	C2	N6	H7	121.597
C2	N6	H8	117.445	O3	C2	N6	129.063
O4	C1	O5	126.538	H7	N6	H8	120.958

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.674
2	C	0.600
3	O	-0.525
4	O	-0.495
5	O	-0.582
6	N	-0.804
7	H	0.360
8	H	0.372
9	H	0.401

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

	x	y	z	Total
	1.748	3.059	0.000	3.523
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.351	6.841	0.000
y	6.841	-37.144	0.000
z	0.000	0.000	-32.925

Traceless
	x	y	z
x	4.684	6.841	0.000
y	6.841	-5.506	0.000
z	0.000	0.000	0.822

Polar
3z²-r²	1.644
x²-y²	6.793
xy	6.841
xz	0.000
yz	0.000

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

	x	y	z
x	6.381	-0.031	0.000
y	-0.031	4.639	0.000
z	0.000	0.000	1.617

<r²> (average value of r²) Å²

<r²>	139.088
(<r²>)^1/2	11.794

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

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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