Vibrational Frequencies calculated at HF/CEP-31G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
3384 |
3050 |
54.90 |
|
|
|
| 2 |
A |
3369 |
3037 |
11.16 |
|
|
|
| 3 |
A |
3349 |
3019 |
80.00 |
|
|
|
| 4 |
A |
3345 |
3015 |
0.00 |
|
|
|
| 5 |
A |
3258 |
2936 |
27.57 |
|
|
|
| 6 |
A |
3250 |
2930 |
40.60 |
|
|
|
| 7 |
A |
1662 |
1498 |
75.72 |
|
|
|
| 8 |
A |
1650 |
1487 |
30.33 |
|
|
|
| 9 |
A |
1630 |
1470 |
13.25 |
|
|
|
| 10 |
A |
1624 |
1464 |
19.89 |
|
|
|
| 11 |
A |
1615 |
1455 |
0.00 |
|
|
|
| 12 |
A |
1597 |
1440 |
3.67 |
|
|
|
| 13 |
A |
1551 |
1398 |
335.90 |
|
|
|
| 14 |
A |
1447 |
1304 |
377.00 |
|
|
|
| 15 |
A |
1351 |
1218 |
188.17 |
|
|
|
| 16 |
A |
1348 |
1215 |
72.48 |
|
|
|
| 17 |
A |
1270 |
1145 |
3.19 |
|
|
|
| 18 |
A |
1252 |
1128 |
0.00 |
|
|
|
| 19 |
A |
1157 |
1043 |
25.93 |
|
|
|
| 20 |
A |
1127 |
1016 |
0.12 |
|
|
|
| 21 |
A |
854 |
769 |
0.21 |
|
|
|
| 22 |
A |
791 |
713 |
27.02 |
|
|
|
| 23 |
A |
637 |
574 |
6.94 |
|
|
|
| 24 |
A |
635 |
572 |
33.21 |
|
|
|
| 25 |
A |
433 |
391 |
5.76 |
|
|
|
| 26 |
A |
343 |
309 |
3.42 |
|
|
|
| 27 |
A |
240 |
216 |
6.92 |
|
|
|
| 28 |
A |
178 |
161 |
0.00 |
|
|
|
| 29 |
A |
117 |
106 |
0.00 |
|
|
|
| 30 |
A |
99 |
89 |
2.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22280.5 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 20083.6 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.219 |
|
|
|
| 2 |
O |
-0.219 |
|
|
|
| 3 |
H |
0.191 |
|
|
|
| 4 |
H |
0.158 |
|
|
|
| 5 |
H |
0.191 |
|
|
|
| 6 |
C |
-0.320 |
|
|
|
| 7 |
H |
0.191 |
|
|
|
| 8 |
H |
0.191 |
|
|
|
| 9 |
H |
0.158 |
|
|
|
| 10 |
C |
-0.320 |
|
|
|
| 11 |
N |
0.074 |
|
|
|
| 12 |
N |
-0.077 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-6.390 |
0.000 |
-0.000 |
6.390 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-39.736 |
0.000 |
0.000 |
| y |
0.000 |
-36.989 |
0.003 |
| z |
0.000 |
0.003 |
-35.111 |
|
| Traceless |
| | x | y | z |
| x |
-3.686 |
0.000 |
0.000 |
| y |
0.000 |
0.434 |
0.003 |
| z |
0.000 |
0.003 |
3.252 |
|
| Polar |
| 3z2-r2 | 6.503 |
| x2-y2 | -2.746 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.003 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
7.106 |
0.000 |
-0.000 |
| y |
0.000 |
7.292 |
-0.001 |
| z |
-0.000 |
-0.001 |
3.716 |
<r2> (average value of r
2) Å
2
| <r2> |
125.792 |
| (<r2>)1/2 |
11.216 |