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 HF/CEP-121G

	hartrees
Energy at 0K	-69.347325
Energy at 298.15K	-69.352779
Nuclear repulsion energy	124.830172

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3995	3645	114.05
2	A'	3966	3619	76.78
3	A'	3807	3474	82.64
4	A'	1888	1723	11.49
5	A'	1831	1671	866.79
6	A'	1796	1639	112.16
7	A'	1547	1412	1.58
8	A'	1411	1288	151.33
9	A'	1239	1131	191.75
10	A'	1204	1099	159.20
11	A'	830	757	4.54
12	A'	638	582	108.14
13	A'	572	522	0.89
14	A'	438	400	7.05
15	A'	287	262	15.81
16	A"	886	809	0.57
17	A"	704	643	660.74
18	A"	647	591	3.45
19	A"	620	566	38.47
20	A"	456	416	16.80
21	A"	52	47	10.19

Unscaled Zero Point Vibrational Energy (zpe) 14407.4 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 13146.7 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 HF/CEP-121G

A	B	C
0.19430	0.11892	0.07377

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.753
C2	-0.052	-0.784
O3	-1.112	-1.403
O4	1.058	1.365
O5	-1.206	1.340
N6	1.186	-1.344
H7	1.261	-2.335
H8	2.004	-0.780
H9	-1.175	2.296

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5380	2.4251	1.2223	1.3411	2.4090	3.3350	2.5228	1.9399
C2	1.5380		1.2267	2.4192	2.4172	1.3586	2.0316	2.0556	3.2788
O3	2.4251	1.2267		3.5167	2.7439	2.2981	2.5490	3.1767	3.6992
O4	1.2223	2.4192	3.5167		2.2638	2.7124	3.7055	2.3448	2.4194
O5	1.3411	2.4172	2.7439	2.2638		3.5949	4.4256	3.8464	0.9568
N6	2.4090	1.3586	2.2981	2.7124	3.5949		0.9933	0.9933	4.3390
H7	3.3350	2.0316	2.5490	3.7055	4.4256	0.9933		1.7226	5.2325
H8	2.5228	2.0556	3.1767	2.3448	3.8464	0.9933	1.7226		4.4238
H9	1.9399	3.2788	3.6992	2.4194	0.9568	4.3390	5.2325	4.4238

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	122.204	C1	C2	N6	112.394
C1	O5	H9	114.134	C2	C1	O4	122.013
C2	C1	O5	114.016	C2	N6	H7	118.665
C2	N6	H8	121.081	O3	C2	N6	125.403
O4	C1	O5	123.971	H7	N6	H8	120.253

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.205
2	C	0.238
3	O	-0.257
4	O	-0.290
5	O	-0.440
6	N	-0.656
7	H	0.373
8	H	0.397
9	H	0.429

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

	x	y	z	Total
	2.576	0.916	0.000	2.734
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.557	-8.001	-0.003
y	-8.001	-44.219	0.004
z	-0.003	0.004	-34.188

Traceless
	x	y	z
x	15.647	-8.001	-0.003
y	-8.001	-15.347	0.004
z	-0.003	0.004	-0.300

Polar
3z²-r²	-0.601
x²-y²	20.662
xy	-8.001
xz	-0.003
yz	0.004

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

	x	y	z
x	5.113	-0.028	0.000
y	-0.028	6.672	0.000
z	0.000	0.000	2.785

<r²> (average value of r²) Å²

<r²>	116.955
(<r²>)^1/2	10.815

Conformer 2 (H in)

Jump to S1C1

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-69.351823
Energy at 298.15K	-69.357449
Nuclear repulsion energy	125.542355

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3956	3610	172.18
2	A'	3955	3609	72.42
3	A'	3798	3466	95.46
4	A'	1928	1760	182.33
5	A'	1832	1672	674.22
6	A'	1794	1637	55.15
7	A'	1547	1411	16.16
8	A'	1361	1242	682.49
9	A'	1285	1172	7.18
10	A'	1215	1109	2.22
11	A'	851	777	15.47
12	A'	659	601	24.72
13	A'	587	535	3.42
14	A'	431	394	6.27
15	A'	283	259	44.23
16	A"	880	803	9.63
17	A"	738	673	539.06
18	A"	676	617	168.34
19	A"	659	601	0.00
20	A"	474	432	8.06
21	A"	102	93	14.02

Unscaled Zero Point Vibrational Energy (zpe) 14504.5 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 13235.4 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 HF/CEP-121G

A	B	C
0.18911	0.12361	0.07475

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.017	-0.788
C2	0.000	0.752
O3	-1.095	1.329
O4	1.052	-1.422
O5	-1.205	-1.346
N6	1.213	1.335
H7	1.278	2.326
H8	2.038	0.780
H9	-1.928	-0.717

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5404	2.3914	1.2139	1.3430	2.4367	3.3603	2.5577	1.9464
C2	1.5404		1.2375	2.4153	2.4188	1.3456	2.0278	2.0380	2.4235
O3	2.3914	1.2375		3.4897	2.6766	2.3076	2.5738	3.1803	2.2086
O4	1.2139	2.4153	3.4897		2.2585	2.7615	3.7554	2.4122	3.0627
O5	1.3430	2.4188	2.6766	2.2585		3.6096	4.4325	3.8770	0.9583
N6	2.4367	1.3456	2.3076	2.7615	3.6096		0.9939	0.9943	3.7514
H7	3.3603	2.0278	2.5738	3.7554	4.4325	0.9939		1.7234	4.4201
H8	2.5577	2.0380	3.1803	2.4122	3.8770	0.9943	1.7234		4.2386
H9	1.9464	2.4235	2.2086	3.0627	0.9583	3.7514	4.4201	4.2386

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	118.422	C1	C2	N6	115.032
C1	O5	H9	114.474	C2	C1	O4	122.108
C2	C1	O5	113.876	C2	N6	H7	119.413
C2	N6	H8	120.398	O3	C2	N6	126.547
O4	C1	O5	124.016	H7	N6	H8	120.188

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.265
2	C	0.187
3	O	-0.342
4	O	-0.253
5	O	-0.481
6	N	-0.611
7	H	0.377
8	H	0.402
9	H	0.455

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

	x	y	z	Total
	1.522	2.970	0.000	3.337
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.852	8.938	0.000
y	8.938	-41.094	0.000
z	0.000	0.000	-34.133

Traceless
	x	y	z
x	5.761	8.938	0.000
y	8.938	-8.101	0.000
z	0.000	0.000	2.340

Polar
3z²-r²	4.680
x²-y²	9.242
xy	8.938
xz	0.000
yz	0.000

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

	x	y	z
x	6.862	-0.512	0.000
y	-0.512	4.785	0.000
z	0.000	0.000	2.753

<r²> (average value of r²) Å²

<r²>	115.478
(<r²>)^1/2	10.746

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

using model chemistry: HF/CEP-121G

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: HF/CEP-121G

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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