CCCBDB calculation results Page

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	H in	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

H in

¹A^'

Conformer 1 (H out)

Jump to S1C2

Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-358.623283
Energy at 298.15K	-358.628582
Nuclear repulsion energy	233.872774

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3585	88.04
2	A'	3579	3462	156.60
3	A'	3573	3457	50.65
4	A'	1840	1780	275.72
5	A'	1766	1708	341.38
6	A'	1604	1552	72.39
7	A'	1426	1379	147.06
8	A'	1336	1292	387.56
9	A'	1203	1164	14.43
10	A'	1101	1065	1.66
11	A'	798	772	9.67
12	A'	632	612	13.82
13	A'	541	524	2.17
14	A'	401	388	6.30
15	A'	267	259	42.24
16	A"	838	811	0.01
17	A"	750	726	93.69
18	A"	657	635	3.02
19	A"	475	460	122.27
20	A"	396	383	93.82
21	A"	115	111	8.23

Unscaled Zero Point Vibrational Energy (zpe) 13500.5 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 13061.7 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 B3LYP/aug-cc-pVTZ

A	B	C
0.19173	0.12583	0.07597

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.012	-0.796
C2	0.000	0.750
O3	-1.068	1.341
O4	1.019	-1.450
O5	-1.219	-1.296
N6	1.222	1.296
H7	1.330	2.295
H8	2.027	0.691
H9	-1.828	-0.530

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5458	2.3942	1.2008	1.3283	2.4166	3.3605	2.5046	1.8583
C2	1.5458		1.2209	2.4243	2.3813	1.3381	2.0388	2.0275	2.2313
O3	2.3942	1.2209		3.4849	2.6410	2.2903	2.5809	3.1623	2.0193
O4	1.2008	2.4243	3.4849		2.2429	2.7535	3.7583	2.3670	2.9912
O5	1.3283	2.3813	2.6410	2.2429		3.5599	4.4036	3.8057	0.9780
N6	2.4166	1.3381	2.2903	2.7535	3.5599		1.0052	1.0067	3.5542
H7	3.3605	2.0388	2.5809	3.7583	4.4036	1.0052		1.7487	4.2370
H8	2.5046	2.0275	3.1623	2.3670	3.8057	1.0067	1.7487		4.0433
H9	1.8583	2.2313	2.0193	2.9912	0.9780	3.5542	4.2370	4.0433

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	119.387	C1	C2	N6	113.652
C1	O5	H9	106.379	C2	C1	O4	123.441
C2	C1	O5	111.671	C2	N6	H7	120.256
C2	N6	H8	119.019	O3	C2	N6	126.961
O4	C1	O5	124.888	H7	N6	H8	120.725

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.651
2	C	0.589
3	O	-0.661
4	O	-0.550
5	O	-0.352
6	N	-0.115
7	H	0.082
8	H	0.103
9	H	0.253

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

	x	y	z	Total
	1.516	2.545	0.000	2.963
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.204	7.516	0.000
y	7.516	-37.916	0.000
z	0.000	0.000	-33.903

Traceless
	x	y	z
x	4.706	7.516	0.000
y	7.516	-5.363	0.000
z	0.000	0.000	0.657

Polar
3z²-r²	1.314
x²-y²	6.712
xy	7.516
xz	0.000
yz	0.000

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

	x	y	z
x	8.286	0.032	0.000
y	0.032	7.168	0.000
z	0.000	0.000	4.381

<r²> (average value of r²) Å²

<r²>	140.026
(<r²>)^1/2	11.833

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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