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/aug-cc-pVDZ

	hartrees
Energy at 0K	-356.611148
Energy at 298.15K	-356.616432
Nuclear repulsion energy	234.889319

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4108	3741	138.90
2	A'	3966	3612	100.17
3	A'	3821	3480	81.29
4	A'	1998	1820	17.87
5	A'	1956	1781	913.36
6	A'	1752	1596	115.01
7	A'	1563	1423	17.31
8	A'	1425	1298	73.53
9	A'	1314	1196	375.48
10	A'	1192	1086	6.25
11	A'	855	778	9.39
12	A'	667	607	94.39
13	A'	574	522	0.02
14	A'	448	408	2.82
15	A'	293	267	17.62
16	A"	935	852	4.75
17	A"	698	635	153.78
18	A"	643	586	32.97
19	A"	481	438	2.63
20	A"	327	298	230.82
21	A"	55	50	3.84

Unscaled Zero Point Vibrational Energy (zpe) 14536.3 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 13236.7 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/aug-cc-pVDZ

A	B	C
0.20203	0.12220	0.07614

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.756
C2	-0.054	-0.783
O3	-1.087	-1.375
O4	1.025	1.357
O5	-1.191	1.306
N6	1.171	-1.330
H7	1.254	-2.322
H8	1.982	-0.754
H9	-1.091	2.249

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5394	2.3923	1.1881	1.3118	2.3927	3.3235	2.4914	1.8493
C2	1.5394		1.1914	2.3957	2.3782	1.3420	2.0199	2.0356	3.2042
O3	2.3923	1.1914		3.4531	2.6832	2.2591	2.5256	3.1312	3.6242
O4	1.1881	2.3957	3.4531		2.2165	2.6910	3.6855	2.3173	2.2966
O5	1.3118	2.3782	2.6832	2.2165		3.5401	4.3750	3.7828	0.9483
N6	2.3927	1.3420	2.2591	2.6910	3.5401		0.9948	0.9945	4.2346
H7	3.3235	2.0199	2.5256	3.6855	4.3750	0.9948		1.7284	5.1375
H8	2.4914	2.0356	3.1312	2.3173	3.7828	0.9945	1.7284		4.2966
H9	1.8493	3.2042	3.6242	2.2966	0.9483	4.2346	5.1375	4.2966

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	121.820	C1	C2	N6	112.100
C1	O5	H9	108.754	C2	C1	O4	122.365
C2	C1	O5	112.803	C2	N6	H7	118.874
C2	N6	H8	120.477	O3	C2	N6	126.079
O4	C1	O5	124.832	H7	N6	H8	120.649

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	1.088
2	C	0.844
3	O	-0.684
4	O	-0.695
5	O	-0.595
6	N	-0.173
7	H	0.004
8	H	0.014
9	H	0.197

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

	x	y	z	Total
	2.156	0.678	0.000	2.260
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.856	-8.028	-0.002
y	-8.028	-40.528	0.002
z	-0.002	0.002	-33.760

Traceless
	x	y	z
x	12.288	-8.028	-0.002
y	-8.028	-11.220	0.002
z	-0.002	0.002	-1.069

Polar
3z²-r²	-2.137
x²-y²	15.672
xy	-8.028
xz	-0.002
yz	0.002

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	140.186
(<r²>)^1/2	11.840

Conformer 2 (H in)

Jump to S1C1

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-356.616438
Energy at 298.15K	-356.621963
Nuclear repulsion energy	236.113100

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4030	3670	173.65
2	A'	3956	3602	104.12
3	A'	3812	3471	90.07
4	A'	2031	1850	269.04
5	A'	1932	1759	616.52
6	A'	1756	1599	78.49
7	A'	1583	1442	156.22
8	A'	1449	1320	496.81
9	A'	1315	1198	19.96
10	A'	1196	1089	0.25
11	A'	883	804	8.73
12	A'	683	622	25.64
13	A'	588	536	3.57
14	A'	440	401	6.12
15	A'	295	269	41.60
16	A"	935	852	0.45
17	A"	714	650	126.69
18	A"	683	622	10.50
19	A"	516	470	89.18
20	A"	393	358	178.41
21	A"	107	97	7.75

Unscaled Zero Point Vibrational Energy (zpe) 14648.7 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 13339.1 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 HF/aug-cc-pVDZ

A	B	C
0.19709	0.12694	0.07721

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.003	-0.791
C2	0.000	0.747
O3	-1.051	1.329
O4	1.003	-1.423
O5	-1.202	-1.305
N6	1.214	1.294
H7	1.308	2.285
H8	2.019	0.707
H9	-1.839	-0.596

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5386	2.3678	1.1829	1.3097	2.4118	3.3415	2.5122	1.8517
C2	1.5386		1.2011	2.3909	2.3783	1.3317	2.0183	2.0192	2.2774
O3	2.3678	1.2011		3.4340	2.6383	2.2654	2.5445	3.1319	2.0806
O4	1.1829	2.3909	3.4340		2.2082	2.7253	3.7205	2.3604	2.9593
O5	1.3097	2.3783	2.6383	2.2082		3.5487	4.3799	3.7979	0.9523
N6	2.4118	1.3317	2.2654	2.7253	3.5487		0.9953	0.9956	3.5909
H7	3.3415	2.0183	2.5445	3.7205	4.3799	0.9953		1.7304	4.2661
H8	2.5122	2.0192	3.1319	2.3604	3.7979	0.9956	1.7304		4.0719
H9	1.8517	2.2774	2.0806	2.9593	0.9523	3.5909	4.2661	4.0719

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	114.136
C1	O5	H9	108.863	C2	C1	O4	122.382
C2	C1	O5	112.979	C2	N6	H7	119.604
C2	N6	H8	119.669	O3	C2	N6	126.784
O4	C1	O5	124.639	H7	N6	H8	120.727

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.095
2	C	0.817
3	O	-0.744
4	O	-0.635
5	O	-0.606
6	N	-0.142
7	H	-0.007
8	H	0.014
9	H	0.208

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

	x	y	z	Total
	1.357	2.462	0.000	2.812
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.102	7.814	0.000
y	7.814	-38.372	0.000
z	0.000	0.000	-33.714

Traceless
	x	y	z
x	4.941	7.814	0.000
y	7.814	-5.964	0.000
z	0.000	0.000	1.023

Polar
3z²-r²	2.046
x²-y²	7.270
xy	7.814
xz	0.000
yz	0.000

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

	x	y	z
x	7.192	-0.180	0.000
y	-0.180	6.096	0.000
z	0.000	0.000	3.962

<r²> (average value of r²) Å²

<r²>	138.273
(<r²>)^1/2	11.759

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

using model chemistry: HF/aug-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: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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