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 B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-358.407747
Energy at 298.15K	-358.412859
Nuclear repulsion energy

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3798	3638	91.29
2	A'	3766	3607	88.66
3	A'	3616	3464	62.14
4	A'	1842	1764	20.49
5	A'	1826	1749	648.60
6	A'	1595	1528	106.83
7	A'	1443	1382	27.36
8	A'	1328	1272	63.91
9	A'	1205	1155	267.24
10	A'	1090	1044	2.43
11	A'	789	756	7.91
12	A'	607	582	74.66
13	A'	529	507	0.09
14	A'	408	391	3.61
15	A'	261	250	16.51
16	A"	841	806	5.50
17	A"	682	654	124.67
18	A"	641	614	12.40
19	A"	445	426	21.94
20	A"	372	356	171.92
21	A"	74	71	6.08

Unscaled Zero Point Vibrational Energy (zpe) 13578.6 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 13007.0 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 B1B95/aug-cc-pVDZ

A	B	C
0.19660	0.12207	0.07531

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.750
C2	-0.055	-0.785
O3	-1.098	-1.402
O4	1.036	1.371
O5	-1.210	1.296
N6	1.186	-1.309
H7	1.301	-2.308
H8	1.984	-0.694
H9	-1.087	2.256

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5358	2.4160	1.2080	1.3271	2.3759	3.3231	2.4538	1.8568
C2	1.5358		1.2113	2.4161	2.3793	1.3474	2.0395	2.0416	3.2105
O3	2.4160	1.2113		3.4989	2.7004	2.2854	2.5638	3.1620	3.6579
O4	1.2080	2.4161	3.4989		2.2474	2.6833	3.6878	2.2713	2.3004
O5	1.3271	2.3793	2.7004	2.2474		3.5387	4.3920	3.7628	0.9676
N6	2.3759	1.3474	2.2854	2.6833	3.5387		1.0057	1.0076	4.2272
H7	3.3231	2.0395	2.5638	3.6878	4.3920	1.0057		1.7526	5.1504
H8	2.4538	2.0416	3.1620	2.2713	3.7628	1.0076	1.7526		4.2578
H9	1.8568	3.2105	3.6579	2.3004	0.9676	4.2272	5.1504	4.2578

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	122.720	C1	C2	N6	110.812
C1	O5	H9	106.986	C2	C1	O4	122.973
C2	C1	O5	112.212	C2	N6	H7	119.456
C2	N6	H8	119.508	O3	C2	N6	126.468
O4	C1	O5	124.816	H7	N6	H8	121.036

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.736
2	C	0.631
3	O	-0.529
4	O	-0.541
5	O	-0.410
6	N	0.015
7	H	-0.046
8	H	-0.036
9	H	0.180

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

	x	y	z	Total
	2.169	0.629	0.000	2.258
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.946	-0.094	0.000
y	-0.094	7.325	0.000
z	0.000	0.000	4.285

<r²> (average value of r²) Å²

<r²>	141.201
(<r²>)^1/2	11.883

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-358.422455
Energy at 298.15K	-358.427799
Nuclear repulsion energy	234.371695

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3741	3583	93.01
2	A'	3593	3442	88.22
3	A'	3582	3431	138.63
4	A'	1868	1790	276.07
5	A'	1802	1726	343.36
6	A'	1592	1525	62.38
7	A'	1454	1392	211.30
8	A'	1352	1295	328.69
9	A'	1219	1168	2.37
10	A'	1088	1043	5.41
11	A'	814	780	8.79
12	A'	625	598	13.10
13	A'	542	519	2.15
14	A'	401	384	8.28
15	A'	269	258	42.91
16	A"	836	801	0.03
17	A"	773	740	91.81
18	A"	665	637	3.00
19	A"	476	456	137.75
20	A"	411	394	76.38
21	A"	121	116	8.05

Unscaled Zero Point Vibrational Energy (zpe) 13611.7 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 13038.7 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 B1B95/aug-cc-pVDZ

A	B	C
0.19099	0.12758	0.07649

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.010	-0.792
C2	0.000	0.744
O3	-1.073	1.333
O4	1.021	-1.447
O5	-1.220	-1.282
N6	1.223	1.285
H7	1.341	2.285
H8	2.021	0.666
H9	-1.808	-0.498

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5360	2.3849	1.2044	1.3242	2.4046	3.3522	2.4839	1.8414
C2	1.5360		1.2240	2.4171	2.3653	1.3369	2.0426	2.0226	2.1935
O3	2.3849	1.2240		3.4802	2.6194	2.2964	2.5949	3.1651	1.9731
O4	1.2044	2.4171	3.4802		2.2468	2.7389	3.7454	2.3377	2.9834
O5	1.3242	2.3653	2.6194	2.2468		3.5434	4.3912	3.7816	0.9800
N6	2.4046	1.3369	2.2964	2.7389	3.5434		1.0072	1.0098	3.5161
H7	3.3522	2.0426	2.5949	3.7454	4.3912	1.0072		1.7558	4.2024
H8	2.4839	2.0226	3.1651	2.3377	3.7816	1.0098	1.7558		4.0020
H9	1.8414	2.1935	1.9731	2.9834	0.9800	3.5161	4.2024	4.0020

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	119.132	C1	C2	N6	113.468
C1	O5	H9	105.120	C2	C1	O4	123.319
C2	C1	O5	111.366	C2	N6	H7	120.582
C2	N6	H8	118.387	O3	C2	N6	127.400
O4	C1	O5	125.315	H7	N6	H8	121.031

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.758
2	C	0.590
3	O	-0.580
4	O	-0.489
5	O	-0.433
6	N	0.057
7	H	-0.064
8	H	-0.031
9	H	0.191

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

	x	y	z	Total
	1.566	2.586	0.000	3.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.966	7.453	0.000
y	7.453	-37.443	0.000
z	0.000	0.000	-33.751

Traceless
	x	y	z
x	4.631	7.453	0.000
y	7.453	-5.084	0.000
z	0.000	0.000	0.453

Polar
3z²-r²	0.907
x²-y²	6.477
xy	7.453
xz	0.000
yz	0.000

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

	x	y	z
x	8.167	0.005	0.000
y	0.005	7.012	0.000
z	0.000	0.000	4.259

<r²> (average value of r²) Å²

<r²>	139.005
(<r²>)^1/2	11.790

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

using model chemistry: B1B95/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: B1B95/aug-cc-pVDZ

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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