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(2df,p)

	hartrees
Energy at 0K	-358.354941
Energy at 298.15K	-358.359986
Nuclear repulsion energy	232.923734

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3778	3632	74.04
2	A'	3767	3622	83.49
3	A'	3621	3482	57.31
4	A'	1850	1779	79.25
5	A'	1834	1763	454.54
6	A'	1591	1529	127.67
7	A'	1435	1380	22.95
8	A'	1325	1274	56.08
9	A'	1195	1148	261.57
10	A'	1094	1052	1.96
11	A'	782	751	9.57
12	A'	609	585	70.43
13	A'	527	507	0.21
14	A'	412	396	4.18
15	A'	267	256	15.49
16	A"	847	814	4.37
17	A"	689	662	115.82
18	A"	644	619	22.15
19	A"	442	425	12.64
20	A"	322	310	187.65
21	A"	73	70	3.17

Unscaled Zero Point Vibrational Energy (zpe) 13550.5 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 13027.4 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 B3PW91/6-31G(2df,p)

A	B	C
0.19631	0.12183	0.07518

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.752
C2	-0.057	-0.789
O3	-1.094	-1.412
O4	1.032	1.376
O5	-1.214	1.292
N6	1.191	-1.301
H7	1.319	-2.298
H8	1.979	-0.675
H9	-1.086	2.252

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5420	2.4239	1.2065	1.3292	2.3735	3.3227	2.4398	1.8526
C2	1.5420		1.2088	2.4243	2.3815	1.3495	2.0423	2.0396	3.2109
O3	2.4239	1.2088		3.5060	2.7066	2.2876	2.5705	3.1597	3.6638
O4	1.2065	2.4243	3.5060		2.2479	2.6825	3.6856	2.2596	2.2924
O5	1.3292	2.3815	2.7066	2.2479		3.5374	4.3942	3.7507	0.9684
N6	2.3735	1.3495	2.2876	2.6825	3.5374		1.0049	1.0063	4.2208
H7	3.3227	2.0423	2.5705	3.6856	4.3942	1.0049		1.7519	5.1469
H8	2.4398	2.0396	3.1597	2.2596	3.7507	1.0063	1.7519		4.2387
H9	1.8526	3.2109	3.6638	2.2924	0.9684	4.2208	5.1469	4.2387

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	123.115	C1	C2	N6	110.166
C1	O5	H9	106.417	C2	C1	O4	123.320
C2	C1	O5	111.875	C2	N6	H7	119.607
C2	N6	H8	119.225	O3	C2	N6	126.719
O4	C1	O5	124.805	H7	N6	H8	121.167

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.390
2	C	0.340
3	O	-0.354
4	O	-0.370
5	O	-0.366
6	N	-0.566
7	H	0.295
8	H	0.305
9	H	0.326

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

	x	y	z	Total
	2.067	0.655	0.000	2.168
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.963	-9.818	0.000
y	-9.818	-27.719	0.000
z	0.000	0.000	-32.649

Traceless
	x	y	z
x	-3.779	-9.818	0.000
y	-9.818	5.587	0.000
z	0.000	0.000	-1.808

Polar
3z²-r²	-3.616
x²-y²	-6.244
xy	-9.818
xz	0.000
yz	0.000

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

	x	y	z
x	6.760	-0.233	-0.001
y	-0.233	6.313	0.001
z	-0.001	0.001	3.107

<r²> (average value of r²) Å²

<r²>	140.564
(<r²>)^1/2	11.856

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-358.362879
Energy at 298.15K	-358.368209
Nuclear repulsion energy	234.636024

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3755	3610	90.79
2	A'	3611	3472	70.04
3	A'	3563	3426	147.78
4	A'	1891	1818	227.12
5	A'	1821	1750	270.68
6	A'	1598	1536	77.29
7	A'	1458	1402	246.98
8	A'	1359	1306	305.90
9	A'	1230	1183	4.20
10	A'	1100	1058	4.62
11	A'	812	781	8.53
12	A'	632	607	11.76
13	A'	547	526	1.80
14	A'	403	387	8.89
15	A'	270	260	43.98
16	A"	844	811	0.35
17	A"	796	765	88.16
18	A"	676	650	1.42
19	A"	479	461	113.55
20	A"	380	365	112.81
21	A"	125	120	5.66

Unscaled Zero Point Vibrational Energy (zpe) 13673.9 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 13146.1 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 B3PW91/6-31G(2df,p)

A	B	C
0.19104	0.12798	0.07664

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.010	-0.795
C2	0.000	0.746
O3	-1.069	1.334
O4	1.016	-1.453
O5	-1.224	-1.271
N6	1.226	1.278
H7	1.355	2.276
H8	2.015	0.651
H9	-1.794	-0.473

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5404	2.3871	1.2015	1.3231	2.4031	3.3516	2.4714	1.8326
C2	1.5404		1.2205	2.4218	2.3589	1.3367	2.0434	2.0170	2.1684
O3	2.3871	1.2205		3.4806	2.6096	2.2960	2.6004	3.1588	1.9468
O4	1.2015	2.4218	3.4806		2.2471	2.7392	3.7437	2.3291	2.9753
O5	1.3231	2.3589	2.6096	2.2471		3.5356	4.3847	3.7661	0.9804
N6	2.4031	1.3367	2.2960	2.7392	3.5356		1.0054	1.0077	3.4907
H7	3.3516	2.0434	2.6004	3.7437	4.3847	1.0054		1.7533	4.1792
H8	2.4714	2.0170	3.1588	2.3291	3.7661	1.0077	1.7533		3.9708
H9	1.8326	2.1684	1.9468	2.9753	0.9804	3.4907	4.1792	3.9708

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	119.220	C1	C2	N6	113.092
C1	O5	H9	104.433	C2	C1	O4	123.603
C2	C1	O5	110.697	C2	N6	H7	120.839
C2	N6	H8	118.026	O3	C2	N6	127.688
O4	C1	O5	125.700	H7	N6	H8	121.135

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.409
2	C	0.344
3	O	-0.402
4	O	-0.360
5	O	-0.381
6	N	-0.565
7	H	0.301
8	H	0.313
9	H	0.341

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

	x	y	z	Total
	1.522	2.542	0.000	2.963
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.800	6.979	0.000
y	6.979	-35.938	0.000
z	0.000	0.000	-32.611

Traceless
	x	y	z
x	4.475	6.979	0.000
y	6.979	-4.733	0.000
z	0.000	0.000	0.259

Polar
3z²-r²	0.517
x²-y²	6.139
xy	6.979
xz	0.000
yz	0.000

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

	x	y	z
x	7.039	0.084	0.000
y	0.084	5.884	0.000
z	0.000	0.000	3.098

<r²> (average value of r²) Å²

<r²>	137.932
(<r²>)^1/2	11.744

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

using model chemistry: B3PW91/6-31G(2df,p)

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(2df,p)

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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