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-pVTZ

	hartrees
Energy at 0K	-356.696779
Energy at 298.15K	-356.702083
Nuclear repulsion energy	235.551153

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4091	3724	141.09
2	A'	3959	3604	100.46
3	A'	3821	3479	79.15
4	A'	2003	1824	18.09
5	A'	1965	1789	912.16
6	A'	1760	1603	119.88
7	A'	1561	1421	16.76
8	A'	1421	1294	104.10
9	A'	1308	1191	356.16
10	A'	1197	1090	10.38
11	A'	852	776	11.39
12	A'	673	613	93.04
13	A'	576	524	0.03
14	A'	449	409	2.71
15	A'	294	267	17.39
16	A"	943	859	4.10
17	A"	699	636	146.20
18	A"	640	583	44.28
19	A"	483	440	4.56
20	A"	340	309	223.11
21	A"	55	50	4.72

Unscaled Zero Point Vibrational Energy (zpe) 14544.5 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 13241.3 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/aug-cc-pVTZ

A	B	C
0.20371	0.12244	0.07647

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

Geometric Data calculated at HF/aug-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	1.356
O5	-1.187	1.303
N6	1.169	-1.329
H7	1.253	-2.316
H8	1.975	-0.755
H9	-1.096	2.245

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5417	2.3882	1.1820	1.3069	2.3912	3.3187	2.4874	1.8483
C2	1.5417		1.1849	2.3932	2.3755	1.3376	2.0132	2.0280	3.2036
O3	2.3882	1.1849		3.4431	2.6780	2.2501	2.5176	3.1178	3.6177
O4	1.1820	2.3932	3.4431		2.2068	2.6894	3.6796	2.3176	2.2943
O5	1.3069	2.3755	2.6780	2.2068		3.5328	4.3652	3.7732	0.9462
N6	2.3912	1.3376	2.2501	2.6894	3.5328		0.9905	0.9898	4.2314
H7	3.3187	2.0132	2.5176	3.6796	4.3652	0.9905		1.7198	5.1306
H8	2.4874	2.0280	3.1178	2.3176	3.7732	0.9898	1.7198		4.2934
H9	1.8483	3.2036	3.6177	2.2943	0.9462	4.2314	5.1306	4.2934

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	121.756	C1	C2	N6	112.099
C1	O5	H9	109.182	C2	C1	O4	122.415
C2	C1	O5	112.747	C2	N6	H7	118.951
C2	N6	H8	120.492	O3	C2	N6	126.145
O4	C1	O5	124.838	H7	N6	H8	120.558

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.718
2	C	0.715
3	O	-0.676
4	O	-0.719
5	O	-0.297
6	N	-0.288
7	H	0.155
8	H	0.179
9	H	0.212

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

	x	y	z	Total
	2.113	0.676	0.000	2.218
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.019	-10.569	0.000
y	-10.569	-28.982	0.000
z	0.000	0.000	-33.565

Traceless
	x	y	z
x	-4.745	-10.569	0.000
y	-10.569	5.810	0.000
z	0.000	0.000	-1.065

Polar
3z²-r²	-2.130
x²-y²	-7.037
xy	-10.569
xz	0.000
yz	0.000

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

	x	y	z
x	6.999	0.061	0.000
y	0.061	6.383	0.000
z	0.000	0.000	4.025

<r²> (average value of r²) Å²

<r²>	139.540
(<r²>)^1/2	11.813

Conformer 2 (H in)

Jump to S1C1

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-356.702076
Energy at 298.15K	-356.707631
Nuclear repulsion energy	236.807235

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4022	3662	176.65
2	A'	3948	3594	103.97
3	A'	3811	3470	87.89
4	A'	2038	1855	285.24
5	A'	1939	1765	610.02
6	A'	1764	1606	87.86
7	A'	1577	1435	127.47
8	A'	1443	1313	536.34
9	A'	1318	1200	12.72
10	A'	1203	1095	0.14
11	A'	882	803	8.79
12	A'	690	628	25.14
13	A'	591	538	3.57
14	A'	443	403	6.01
15	A'	296	269	41.20
16	A"	943	859	0.34
17	A"	720	655	124.99
18	A"	686	625	9.61
19	A"	522	476	109.78
20	A"	406	370	158.68
21	A"	107	97	8.62

Unscaled Zero Point Vibrational Energy (zpe) 14673.2 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 13358.5 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 HF/aug-cc-pVTZ

A	B	C
0.19869	0.12727	0.07758

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.003	-0.792
C2	0.000	0.748
O3	-1.045	1.328
O4	0.997	-1.422
O5	-1.199	-1.301
N6	1.211	1.291
H7	1.306	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		1.5405	2.3648	1.1768	1.3047	2.4087	3.3351	2.5076	1.8498
C2	1.5405		1.1947	2.3882	2.3740	1.3272	2.0110	2.0124	2.2770
O3	2.3648	1.1947		3.4249	2.6334	2.2559	2.5348	3.1189	2.0820
O4	1.1768	2.3882	3.4249		2.1990	2.7218	3.7127	2.3595	2.9512
O5	1.3047	2.3740	2.6334	2.1990		3.5393	4.3679	3.7874	0.9497
N6	2.4087	1.3272	2.2559	2.7218	3.5393		0.9909	0.9910	3.5856
H7	3.3351	2.0110	2.5348	3.7127	4.3679	0.9909		1.7215	4.2593
H8	2.5076	2.0124	3.1189	2.3595	3.7874	0.9910	1.7215		4.0642
H9	1.8498	2.2770	2.0820	2.9512	0.9497	3.5856	4.2593	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	119.129	C1	C2	N6	114.058
C1	O5	H9	109.267	C2	C1	O4	122.450
C2	C1	O5	112.844	C2	N6	H7	119.633
C2	N6	H8	119.773	O3	C2	N6	126.813
O4	C1	O5	124.706	H7	N6	H8	120.594

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.735
2	C	0.697
3	O	-0.746
4	O	-0.622
5	O	-0.383
6	N	-0.263
7	H	0.163
8	H	0.157
9	H	0.263

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

	x	y	z	Total
	1.324	2.437	0.000	2.773
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.922	7.746	0.000
y	7.746	-38.169	0.000
z	0.000	0.000	-33.513

Traceless
	x	y	z
x	4.919	7.746	0.000
y	7.746	-5.951	0.000
z	0.000	0.000	1.033

Polar
3z²-r²	2.066
x²-y²	7.247
xy	7.746
xz	0.000
yz	0.000

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

	x	y	z
x	7.159	-0.157	0.000
y	-0.157	6.104	0.000
z	0.000	0.000	3.990

<r²> (average value of r²) Å²

<r²>	137.598
(<r²>)^1/2	11.730

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

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

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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