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/daug-cc-pVTZ

	hartrees
Energy at 0K	-356.697485
Energy at 298.15K	-356.702770
HF Energy	-356.697485
Nuclear repulsion energy	235.583993

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4091	3701	141.06
2	A'	3959	3581	100.50
3	A'	3821	3456	79.27
4	A'	2004	1812	19.68
5	A'	1965	1778	909.56
6	A'	1760	1592	119.77
7	A'	1561	1412	17.21
8	A'	1422	1286	104.38
9	A'	1309	1184	354.58
10	A'	1197	1083	10.39
11	A'	853	771	11.40
12	A'	673	609	93.10
13	A'	576	521	0.03
14	A'	449	406	2.72
15	A'	294	266	17.35
16	A"	943	853	4.10
17	A"	699	632	144.56
18	A"	640	579	46.18
19	A"	482	436	5.15
20	A"	346	313	221.48
21	A"	55	49	5.03

Unscaled Zero Point Vibrational Energy (zpe) 14548.1 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 13160.3 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 HF/daug-cc-pVTZ

A	B	C
0.20370	0.12251	0.07650

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.757
C2	-0.053	-0.784
O3	-1.081	-1.373
O4	1.019	1.355
O5	-1.187	1.303
N6	1.168	-1.328
H7	1.253	-2.315
H8	1.975	-0.754
H9	-1.095	2.245

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5415	2.3884	1.1819	1.3066	2.3903	3.3178	2.4867	1.8475
C2	1.5415		1.1849	2.3928	2.3748	1.3375	2.0128	2.0282	3.2027
O3	2.3884	1.1849		3.4430	2.6778	2.2501	2.5172	3.1180	3.6175
O4	1.1819	2.3928	3.4430		2.2067	2.6879	3.6781	2.3162	2.2937
O5	1.3066	2.3748	2.6778	2.2067		3.5316	4.3640	3.7723	0.9462
N6	2.3903	1.3375	2.2501	2.6879	3.5316		0.9905	0.9898	4.2298
H7	3.3178	2.0128	2.5172	3.6781	4.3640	0.9905		1.7198	5.1291
H8	2.4867	2.0282	3.1180	2.3162	3.7723	0.9898	1.7198		4.2918
H9	1.8475	3.2027	3.6175	2.2937	0.9462	4.2298	5.1291	4.2918

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	121.787	C1	C2	N6	112.057
C1	O5	H9	109.138	C2	C1	O4	122.402
C2	C1	O5	112.731	C2	N6	H7	118.921
C2	N6	H8	120.524	O3	C2	N6	126.156
O4	C1	O5	124.867	H7	N6	H8	120.556

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	1.959
2	C	1.329
3	O	-1.135
4	O	-1.133
5	O	-1.051
6	N	-0.962
7	H	0.136
8	H	0.434
9	H	0.423

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

	x	y	z	Total
	2.111	0.679	0.000	2.217
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.992	-10.557	0.000
y	-10.557	-28.981	0.000
z	0.000	0.000	-33.574

Traceless
	x	y	z
x	-4.715	-10.557	0.000
y	-10.557	5.802	0.000
z	0.000	0.000	-1.087

Polar
3z²-r²	-2.175
x²-y²	-7.011
xy	-10.557
xz	0.000
yz	0.000

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

	x	y	z
x	7.007	0.058	0.000
y	0.058	6.391	0.000
z	0.000	0.000	4.044

<r²> (average value of r²) Å²

<r²>	139.491
(<r²>)^1/2	11.811

Conformer 2 (H in)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-356.702800
Energy at 298.15K	-356.708334
HF Energy	-356.702800
Nuclear repulsion energy	236.807204

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4021	3637	176.91
2	A'	3947	3571	103.90
3	A'	3811	3447	87.93
4	A'	2038	1844	284.72
5	A'	1940	1755	608.59
6	A'	1764	1596	88.31
7	A'	1576	1426	129.41
8	A'	1443	1305	533.10
9	A'	1318	1192	13.56
10	A'	1203	1088	0.16
11	A'	882	798	8.75
12	A'	690	624	25.12
13	A'	591	534	3.58
14	A'	442	400	6.06
15	A'	296	268	41.14
16	A"	943	853	0.31
17	A"	722	653	124.48
18	A"	687	621	9.75
19	A"	523	473	113.37
20	A"	409	370	155.23
21	A"	107	96	8.82

Unscaled Zero Point Vibrational Energy (zpe) 14674.9 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 13274.9 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/daug-cc-pVTZ

A	B	C
0.19868	0.12728	0.07758

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.003	-0.793
C2	0.000	0.748
O3	-1.044	1.328
O4	0.997	-1.422
O5	-1.199	-1.301
N6	1.211	1.291
H7	1.305	2.278
H8	2.012	0.708
H9	-1.837	-0.597

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5407	2.3647	1.1768	1.3047	2.4090	3.3355	2.5081	1.8499
C2	1.5407		1.1944	2.3885	2.3737	1.3274	2.0111	2.0127	2.2764
O3	2.3647	1.1944		3.4248	2.6327	2.2558	2.5347	3.1188	2.0810
O4	1.1768	2.3885	3.4248		2.1992	2.7224	3.7133	2.3603	2.9514
O5	1.3047	2.3737	2.6327	2.1992		3.5394	4.3679	3.7878	0.9498
N6	2.4090	1.3274	2.2558	2.7224	3.5394		0.9910	0.9910	3.5853
H7	3.3355	2.0111	2.5347	3.7133	4.3679	0.9910		1.7216	4.2587
H8	2.5081	2.0127	3.1188	2.3603	3.7878	0.9910	1.7216		4.0642
H9	1.8499	2.2764	2.0810	2.9514	0.9498	3.5853	4.2587	4.0642

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	119.127	C1	C2	N6	114.062
C1	O5	H9	109.264	C2	C1	O4	122.463
C2	C1	O5	112.810	C2	N6	H7	119.626
C2	N6	H8	119.782	O3	C2	N6	126.811
O4	C1	O5	124.727	H7	N6	H8	120.593

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	1.784
2	C	1.355
3	O	-0.995
4	O	-0.998
5	O	-1.046
6	N	-1.007
7	H	0.276
8	H	0.323
9	H	0.307

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

	x	y	z	Total
	1.322	2.437	0.000	2.772
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.901	7.732	0.000
y	7.732	-38.152	0.000
z	0.000	0.000	-33.522

Traceless
	x	y	z
x	4.936	7.732	0.000
y	7.732	-5.940	0.000
z	0.000	0.000	1.005

Polar
3z²-r²	2.009
x²-y²	7.251
xy	7.732
xz	0.000
yz	0.000

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

	x	y	z
x	7.166	-0.154	0.000
y	-0.154	6.113	0.000
z	0.000	0.000	4.008

<r²> (average value of r²) Å²

<r²>	137.594
(<r²>)^1/2	11.730

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

using model chemistry: HF/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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