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 B1B95/6-31+G**

	hartrees
Energy at 0K	-358.373769
Energy at 298.15K	-358.378812
Nuclear repulsion energy	232.669924

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3798	3633	92.35
2	A'	3768	3605	93.50
3	A'	3620	3463	68.72
4	A'	1847	1767	34.23
5	A'	1832	1753	653.25
6	A'	1594	1525	117.84
7	A'	1442	1380	31.35
8	A'	1327	1270	94.95
9	A'	1197	1145	247.76
10	A'	1087	1040	4.10
11	A'	785	751	10.56
12	A'	606	580	74.76
13	A'	527	504	0.10
14	A'	407	389	3.89
15	A'	259	248	16.21
16	A"	828	792	6.51
17	A"	676	647	136.62
18	A"	630	602	20.89
19	A"	438	419	24.64
20	A"	365	350	207.94
21	A"	70	67	5.52

Unscaled Zero Point Vibrational Energy (zpe) 13551.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12963.4 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 B1B95/6-31+G**

A	B	C
0.19614	0.12154	0.07504

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.753
C2	-0.055	-0.786
O3	-1.101	-1.403
O4	1.039	1.374
O5	-1.209	1.298
N6	1.185	-1.314
H7	1.293	-2.314
H8	1.991	-0.708
H9	-1.092	2.261

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5395	2.4201	1.2112	1.3263	2.3823	3.3285	2.4691	1.8618
C2	1.5395		1.2141	2.4216	2.3822	1.3481	2.0381	2.0472	3.2182
O3	2.4201	1.2141		3.5060	2.7030	2.2879	2.5618	3.1686	3.6633
O4	1.2112	2.4216	3.5060		2.2497	2.6921	3.6973	2.2892	2.3084
O5	1.3263	2.3822	2.7030	2.2497		3.5434	4.3945	3.7766	0.9695
N6	2.3823	1.3481	2.2879	2.6921	3.5434		1.0063	1.0079	4.2383
H7	3.3285	2.0381	2.5618	3.6973	4.3945	1.0063		1.7513	5.1594
H8	2.4691	2.0472	3.1686	2.2892	3.7766	1.0079	1.7513		4.2797
H9	1.8618	3.2182	3.6633	2.3084	0.9695	4.2383	5.1594	4.2797

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	122.578	C1	C2	N6	111.010
C1	O5	H9	107.360	C2	C1	O4	122.927
C2	C1	O5	112.243	C2	N6	H7	119.213
C2	N6	H8	119.986	O3	C2	N6	126.412
O4	C1	O5	124.830	H7	N6	H8	120.801

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.433
2	C	0.476
3	O	-0.512
4	O	-0.486
5	O	-0.406
6	N	-0.559
7	H	0.336
8	H	0.339
9	H	0.379

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

	x	y	z	Total
	2.258	0.685	0.000	2.359
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.642	-10.643	0.000
y	-10.643	-28.802	0.000
z	0.000	0.000	-33.996

Traceless
	x	y	z
x	-4.242	-10.643	0.000
y	-10.643	6.017	0.000
z	0.000	0.000	-1.774

Polar
3z²-r²	-3.548
x²-y²	-6.839
xy	-10.643
xz	0.000
yz	0.000

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

	x	y	z
x	7.713	0.020	0.000
y	0.020	6.737	0.000
z	0.000	0.000	3.763

<r²> (average value of r²) Å²

<r²>	141.695
(<r²>)^1/2	11.904

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-358.380198
Energy at 298.15K	-358.385505
Nuclear repulsion energy	234.138693

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3759	3596	101.33
2	A'	3621	3464	173.31
3	A'	3611	3455	64.60
4	A'	1886	1804	279.73
5	A'	1818	1739	370.12
6	A'	1608	1538	76.27
7	A'	1454	1391	167.50
8	A'	1350	1292	395.63
9	A'	1222	1169	1.67
10	A'	1099	1052	6.43
11	A'	814	778	9.90
12	A'	626	599	12.76
13	A'	543	519	2.28
14	A'	407	389	7.12
15	A'	277	265	43.55
16	A"	813	777	1.71
17	A"	750	717	113.38
18	A"	660	631	3.11
19	A"	477	456	178.25
20	A"	408	390	82.64
21	A"	117	112	8.44

Unscaled Zero Point Vibrational Energy (zpe) 13659.2 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 13066.4 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 B1B95/6-31+G**

A	B	C
0.19104	0.12703	0.07630

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.010	-0.793
C2	0.000	0.746
O3	-1.074	1.335
O4	1.024	-1.445
O5	-1.217	-1.289
N6	1.221	1.289
H7	1.331	2.290
H8	2.025	0.680
H9	-1.821	-0.519

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5394	2.3886	1.2055	1.3230	2.4087	3.3542	2.4962	1.8514
C2	1.5394		1.2252	2.4184	2.3713	1.3358	2.0383	2.0261	2.2172
O3	2.3886	1.2252		3.4830	2.6283	2.2952	2.5878	3.1678	1.9987
O4	1.2055	2.4184	3.4830		2.2462	2.7409	3.7471	2.3487	2.9921
O5	1.3230	2.3713	2.6283	2.2462		3.5479	4.3932	3.7929	0.9793
N6	2.4087	1.3358	2.2952	2.7409	3.5479		1.0068	1.0091	3.5383
H7	3.3542	2.0383	2.5878	3.7471	4.3932	1.0068		1.7530	4.2218
H8	2.4962	2.0261	3.1678	2.3487	3.7929	1.0091	1.7530		4.0285
H9	1.8514	2.2172	1.9987	2.9921	0.9793	3.5383	4.2218	4.0285

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	119.104	C1	C2	N6	113.616
C1	O5	H9	106.089	C2	C1	O4	123.082
C2	C1	O5	111.655	C2	N6	H7	120.284
C2	N6	H8	118.887	O3	C2	N6	127.280
O4	C1	O5	125.263	H7	N6	H8	120.829

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.500
2	C	0.435
3	O	-0.562
4	O	-0.482
5	O	-0.409
6	N	-0.548
7	H	0.340
8	H	0.346
9	H	0.381

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

	x	y	z	Total
	1.567	2.682	0.000	3.106
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.733	7.608	0.000
y	7.608	-38.063	0.000
z	0.000	0.000	-33.923

Traceless
	x	y	z
x	5.260	7.608	0.000
y	7.608	-5.735	0.000
z	0.000	0.000	0.475

Polar
3z²-r²	0.950
x²-y²	7.331
xy	7.608
xz	0.000
yz	0.000

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

	x	y	z
x	7.882	-0.111	0.000
y	-0.111	6.389	0.000
z	0.000	0.000	3.725

<r²> (average value of r²) Å²

<r²>	139.448
(<r²>)^1/2	11.809

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

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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