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 LSDA/cc-pVDZ

	hartrees
Energy at 0K	-356.668482
Energy at 298.15K	-356.673547
Nuclear repulsion energy	233.170535

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 LSDA/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3623	3584	105.16
2	A'	3588	3548	71.17
3	A'	3449	3411	56.29
4	A'	1835	1815	159.47
5	A'	1805	1785	326.31
6	A'	1497	1481	90.08
7	A'	1405	1390	121.61
8	A'	1286	1272	18.69
9	A'	1169	1156	187.50
10	A'	1055	1044	10.29
11	A'	774	765	13.15
12	A'	588	582	67.15
13	A'	521	515	0.32
14	A'	400	396	6.87
15	A'	256	253	16.03
16	A"	822	813	6.40
17	A"	696	688	104.53
18	A"	661	653	25.67
19	A"	445	440	39.55
20	A"	345	341	144.30
21	A"	92	91	3.37

Unscaled Zero Point Vibrational Energy (zpe) 13156.0 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 13011.3 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 LSDA/cc-pVDZ

A	B	C
0.19502	0.12376	0.07571

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.738
C2	-0.068	-0.788
O3	-1.112	-1.414
O4	1.047	1.356
O5	-1.202	1.293
N6	1.184	-1.280
H7	1.338	-2.289
H8	1.951	-0.598
H9	-1.036	2.266

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5267	2.4216	1.2166	1.3239	2.3397	3.3092	2.3643	1.8460
C2	1.5267		1.2173	2.4169	2.3693	1.3460	2.0572	2.0278	3.2029
O3	2.4216	1.2173		3.5123	2.7079	2.3004	2.6019	3.1696	3.6801
O4	1.2166	2.4169	3.5123		2.2501	2.6403	3.6571	2.1533	2.2728
O5	1.3239	2.3693	2.7079	2.2501		3.5093	4.3911	3.6762	0.9870
N6	2.3397	1.3460	2.3004	2.6403	3.5093		1.0205	1.0260	4.1836
H7	3.3092	2.0572	2.6019	3.6571	4.3911	1.0205		1.7986	5.1362
H8	2.3643	2.0278	3.1696	2.1533	3.6762	1.0260	1.7986		4.1377
H9	1.8460	3.2029	3.6801	2.2728	0.9870	4.1836	5.1362	4.1377

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	123.506	C1	C2	N6	108.913
C1	O5	H9	105.104	C2	C1	O4	123.138
C2	C1	O5	112.240	C2	N6	H7	120.131
C2	N6	H8	116.858	O3	C2	N6	127.581
O4	C1	O5	124.622	H7	N6	H8	123.011

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.073
2	C	-0.014
3	O	-0.168
4	O	-0.191
5	O	-0.086
6	N	-0.078
7	H	0.141
8	H	0.141
9	H	0.182

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

	x	y	z	Total
	2.090	0.760	0.000	2.224
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.098	-9.776	0.000
y	-9.776	-27.737	0.000
z	0.000	0.000	-33.039

Traceless
	x	y	z
x	-3.710	-9.776	0.000
y	-9.776	5.831	0.000
z	0.000	0.000	-2.121

Polar
3z²-r²	-4.242
x²-y²	-6.361
xy	-9.776
xz	0.000
yz	0.000

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

	x	y	z
x	6.711	-0.371	0.000
y	-0.371	6.298	0.000
z	0.000	0.000	2.607

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (H in)

Jump to S1C1

Energy calculated at LSDA/cc-pVDZ

	hartrees
Energy at 0K	-356.680431
Energy at 298.15K	-356.685853
Nuclear repulsion energy	235.631120

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 LSDA/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3608	3569	114.47
2	A'	3431	3393	71.40
3	A'	3054	3020	293.77
4	A'	1864	1844	286.62
5	A'	1810	1790	162.21
6	A'	1524	1507	3.64
7	A'	1454	1438	572.54
8	A'	1332	1318	41.57
9	A'	1233	1219	2.47
10	A'	1063	1051	12.02
11	A'	816	807	6.63
12	A'	630	623	6.59
13	A'	544	538	0.97
14	A'	397	392	21.09
15	A'	266	263	48.66
16	A"	921	910	76.55
17	A"	815	806	1.99
18	A"	696	688	0.31
19	A"	496	491	150.42
20	A"	390	386	53.12
21	A"	153	151	4.79

Unscaled Zero Point Vibrational Energy (zpe) 13247.3 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 13101.5 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 LSDA/cc-pVDZ

A	B	C
0.18822	0.13286	0.07788

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.019	-0.791
C2	0.000	0.733
O3	-1.099	1.293
O4	1.038	-1.448
O5	-1.221	-1.228
N6	1.215	1.269
H7	1.362	2.280
H8	1.990	0.593
H9	-1.722	-0.339

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5241	2.3654	1.2117	1.3150	2.3824	3.3515	2.4081	1.7994
C2	1.5241		1.2335	2.4150	2.3100	1.3285	2.0610	1.9949	2.0285
O3	2.3654	1.2335		3.4754	2.5243	2.3144	2.6511	3.1672	1.7472
O4	1.2117	2.4150	3.4754		2.2694	2.7228	3.7416	2.2519	2.9745
O5	1.3150	2.3100	2.5243	2.2694		3.4889	4.3561	3.6913	1.0208
N6	2.3824	1.3285	2.3144	2.7228	3.4889		1.0210	1.0283	3.3491
H7	3.3515	2.0610	2.6511	3.7416	4.3561	1.0210		1.7999	4.0459
H8	2.4081	1.9949	3.1672	2.2519	3.6913	1.0283	1.7999		3.8274
H9	1.7994	2.0285	1.7472	2.9745	1.0208	3.3491	4.0459	3.8274

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	117.751	C1	C2	N6	113.084
C1	O5	H9	100.008	C2	C1	O4	123.542
C2	C1	O5	108.679	C2	N6	H7	122.064
C2	N6	H8	115.059	O3	C2	N6	129.165
O4	C1	O5	127.779	H7	N6	H8	122.877

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.071
2	C	0.002
3	O	-0.220
4	O	-0.179
5	O	-0.100
6	N	-0.058
7	H	0.150
8	H	0.151
9	H	0.183

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

	x	y	z	Total
	1.781	2.908	0.000	3.410
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.419	6.806	0.000
y	6.806	-35.808	0.000
z	0.000	0.000	-32.958

Traceless
	x	y	z
x	3.964	6.806	0.000
y	6.806	-4.119	0.000
z	0.000	0.000	0.155

Polar
3z²-r²	0.310
x²-y²	5.389
xy	6.806
xz	0.000
yz	0.000

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

	x	y	z
x	7.020	0.234	0.000
y	0.234	5.711	0.000
z	0.000	0.000	2.588

<r²> (average value of r²) Å²

<r²>	136.107
(<r²>)^1/2	11.666

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

using model chemistry: LSDA/cc-pVDZ

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: LSDA/cc-pVDZ

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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