WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C₄H₂O₃
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-379.289535306 Hartree
ZPE	0.055879 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-379.228472 Hartree
Enthalpy	-379.227528 Hartree
Free Energy	-379.262073 Hartree
C_v	18.574 cal/mol-K
Entropy	72.707 cal/mol-K
Dipole Moment	4.0715 Debye
Server	batch (677280)
CPU time	346.9 sec

Geometry Sequence Energies

Step	Energy
0	-379.243633931
1	-379.279757222
2	-379.288842488
3	-379.289466760
4	-379.289529328
5	-379.289535306
6	-379.289535306
7	-379.289535306
Animation speed
Loop

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	6.84252	0.22824189927
b	2.44720	0.08162980538
c	1.80253	0.06012592885

Vibrational Modes

Mode	Symmetry	Frequency (cm^-1)	IR (Raman) Intensity
1	B1	168.4059	3.0215
2	A2	263.8271	0.0000
3	A1	399.8912	10.5866
4	B2	558.1680	2.3541
5	A1	636.1787	0.5063
6	B1	639.8880	0.7602
7	B2	702.7842	34.9293
8	A2	762.3709	0.0000
9	B1	853.4800	68.8577
10	A1	876.4869	6.0361
11	B2	910.8959	112.9857
12	A2	977.4470	0.0000
13	B2	1065.0841	48.2566
14	A1	1086.1941	22.3811
15	A1	1277.3858	158.4434
16	B2	1341.5703	2.6067
17	A1	1666.8287	2.9134
18	B2	1866.6693	557.8308
19	A1	1928.6035	56.7991
20	B2	3263.1318	0.1185
21	A1	3282.9494	0.1637
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm^-1)

Quote

LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS')