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 B3PW91/6-31+G**

	hartrees
Energy at 0K	-358.349032
Energy at 298.15K	-358.354093
Nuclear repulsion energy	232.123835

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3783	3632	89.66
2	A'	3761	3611	90.68
3	A'	3614	3470	64.59
4	A'	1832	1759	41.55
5	A'	1818	1745	629.82
6	A'	1604	1540	119.01
7	A'	1434	1377	23.70
8	A'	1324	1272	86.17
9	A'	1195	1148	260.49
10	A'	1097	1053	3.32
11	A'	783	751	9.47
12	A'	610	586	73.03
13	A'	528	507	0.25
14	A'	413	397	4.26
15	A'	267	256	15.94
16	A"	828	795	6.26
17	A"	676	649	136.22
18	A"	631	606	21.14
19	A"	441	423	27.86
20	A"	367	353	206.22
21	A"	67	64	5.61

Unscaled Zero Point Vibrational Energy (zpe) 13536.2 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 12996.1 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 B3PW91/6-31+G**

A	B	C
0.19558	0.12072	0.07464

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.755
C2	-0.056	-0.788
O3	-1.102	-1.409
O4	1.041	1.378
O5	-1.211	1.304
N6	1.187	-1.318
H7	1.293	-2.320
H8	1.995	-0.713
H9	-1.091	2.267

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5435	2.4277	1.2135	1.3296	2.3885	3.3356	2.4769	1.8648
C2	1.5435		1.2164	2.4278	2.3894	1.3511	2.0414	2.0520	3.2257
O3	2.4277	1.2164		3.5154	2.7145	2.2906	2.5627	3.1739	3.6759
O4	1.2135	2.4278	3.5154		2.2535	2.6999	3.7066	2.2985	2.3100
O5	1.3296	2.3894	2.7145	2.2535		3.5529	4.4048	3.7877	0.9711
N6	2.3885	1.3511	2.2906	2.6999	3.5529		1.0076	1.0092	4.2476
H7	3.3356	2.0414	2.5627	3.7066	4.4048	1.0076		1.7532	5.1698
H8	2.4769	2.0520	3.1739	2.2985	3.7877	1.0092	1.7532		4.2901
H9	1.8648	3.2257	3.6759	2.3100	0.9711	4.2476	5.1698	4.2901

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	122.755	C1	C2	N6	111.034
C1	O5	H9	107.268	C2	C1	O4	122.975
C2	C1	O5	112.317	C2	N6	H7	119.159
C2	N6	H8	120.088	O3	C2	N6	126.212
O4	C1	O5	124.708	H7	N6	H8	120.752

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.426
2	C	0.464
3	O	-0.510
4	O	-0.484
5	O	-0.399
6	N	-0.560
7	H	0.340
8	H	0.343
9	H	0.379

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

	x	y	z	Total
	2.264	0.682	0.000	2.365
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.640	-10.686	0.000
y	-10.686	-28.789	0.000
z	0.000	0.000	-34.010

Traceless
	x	y	z
x	-4.241	-10.686	0.000
y	-10.686	6.036	0.000
z	0.000	0.000	-1.795

Polar
3z²-r²	-3.590
x²-y²	-6.851
xy	-10.686
xz	0.000
yz	0.000

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

	x	y	z
x	7.734	0.017	0.000
y	0.017	6.769	0.000
z	0.000	0.000	3.769

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-358.355289
Energy at 298.15K	-358.360576
Nuclear repulsion energy	233.609923

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3601	99.82
2	A'	3606	3462	104.46
3	A'	3600	3456	127.86
4	A'	1874	1799	273.69
5	A'	1804	1732	359.33
6	A'	1609	1545	75.00
7	A'	1449	1391	164.20
8	A'	1348	1294	400.20
9	A'	1220	1171	1.41
10	A'	1101	1057	5.58
11	A'	808	776	9.92
12	A'	628	603	12.63
13	A'	543	522	2.29
14	A'	401	385	7.62
15	A'	265	254	44.50
16	A"	815	782	2.08
17	A"	756	726	112.47
18	A"	659	633	2.87
19	A"	478	459	179.03
20	A"	408	392	83.72
21	A"	116	112	8.48

Unscaled Zero Point Vibrational Energy (zpe) 13618.2 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 13074.8 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 B3PW91/6-31+G**

A	B	C
0.19054	0.12618	0.07591

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.012	-0.796
C2	0.000	0.747
O3	-1.077	1.336
O4	1.027	-1.451
O5	-1.218	-1.293
N6	1.220	1.297
H7	1.325	2.300
H8	2.030	0.694
H9	-1.821	-0.519

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5435	2.3939	1.2076	1.3262	2.4173	3.3631	2.5088	1.8540
C2	1.5435		1.2275	2.4263	2.3759	1.3386	2.0411	2.0311	2.2184
O3	2.3939	1.2275		3.4917	2.6322	2.2980	2.5884	3.1733	1.9985
O4	1.2076	2.4263	3.4917		2.2498	2.7553	3.7631	2.3681	2.9963
O5	1.3262	2.3759	2.6322	2.2498		3.5572	4.4015	3.8074	0.9811
N6	2.4173	1.3386	2.2980	2.7553	3.5572		1.0082	1.0102	3.5428
H7	3.3631	2.0411	2.5884	3.7631	4.4015	1.0082		1.7547	4.2244
H8	2.5088	2.0311	3.1733	2.3681	3.8074	1.0102	1.7547		4.0381
H9	1.8540	2.2184	1.9985	2.9963	0.9811	3.5428	4.2244	4.0381

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	119.080	C1	C2	N6	113.820
C1	O5	H9	105.969	C2	C1	O4	123.287
C2	C1	O5	111.551	C2	N6	H7	120.197
C2	N6	H8	119.043	O3	C2	N6	127.100
O4	C1	O5	125.161	H7	N6	H8	120.761

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.491
2	C	0.428
3	O	-0.561
4	O	-0.478
5	O	-0.403
6	N	-0.550
7	H	0.344
8	H	0.349
9	H	0.380

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

	x	y	z	Total
	1.580	2.717	0.000	3.143
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.748	7.657	0.000
y	7.657	-38.042	0.000
z	0.000	0.000	-33.935

Traceless
	x	y	z
x	5.241	7.657	0.000
y	7.657	-5.700	0.000
z	0.000	0.000	0.460

Polar
3z²-r²	0.919
x²-y²	7.294
xy	7.657
xz	0.000
yz	0.000

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

	x	y	z
x	7.902	-0.101	0.000
y	-0.101	6.422	0.000
z	0.000	0.000	3.731

<r²> (average value of r²) Å²

<r²>	140.050
(<r²>)^1/2	11.834

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

using model chemistry: B3PW91/6-31+G**

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: B3PW91/6-31+G**

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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