Vibrational Frequencies calculated at B1B95/cc-pVTZ
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 |
3191 |
3054 |
4.21 |
|
|
|
2 |
A |
3186 |
3050 |
2.32 |
|
|
|
3 |
A |
3147 |
3012 |
27.72 |
|
|
|
4 |
A |
3143 |
3008 |
0.10 |
|
|
|
5 |
A |
3051 |
2920 |
38.70 |
|
|
|
6 |
A |
3046 |
2915 |
22.66 |
|
|
|
7 |
A |
1670 |
1598 |
346.14 |
|
|
|
8 |
A |
1521 |
1456 |
60.58 |
|
|
|
9 |
A |
1502 |
1437 |
0.55 |
|
|
|
10 |
A |
1501 |
1437 |
38.17 |
|
|
|
11 |
A |
1474 |
1411 |
6.89 |
|
|
|
12 |
A |
1472 |
1409 |
54.28 |
|
|
|
13 |
A |
1430 |
1368 |
8.35 |
|
|
|
14 |
A |
1375 |
1316 |
268.69 |
|
|
|
15 |
A |
1350 |
1292 |
1.19 |
|
|
|
16 |
A |
1285 |
1230 |
10.04 |
|
|
|
17 |
A |
1154 |
1105 |
45.11 |
|
|
|
18 |
A |
1128 |
1080 |
1.72 |
|
|
|
19 |
A |
1059 |
1014 |
13.52 |
|
|
|
20 |
A |
1034 |
989 |
54.25 |
|
|
|
21 |
A |
882 |
844 |
8.69 |
|
|
|
22 |
A |
813 |
778 |
17.02 |
|
|
|
23 |
A |
636 |
608 |
1.35 |
|
|
|
24 |
A |
630 |
603 |
10.06 |
|
|
|
25 |
A |
407 |
389 |
3.98 |
|
|
|
26 |
A |
343 |
328 |
1.98 |
|
|
|
27 |
A |
194 |
186 |
6.15 |
|
|
|
28 |
A |
135 |
129 |
0.33 |
|
|
|
29 |
A |
131 |
125 |
0.01 |
|
|
|
30 |
A |
119 |
114 |
4.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21002.7 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 20101.7 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.309 |
|
|
|
2 |
O |
-0.309 |
|
|
|
3 |
H |
0.124 |
|
|
|
4 |
H |
0.107 |
|
|
|
5 |
H |
0.148 |
|
|
|
6 |
C |
-0.240 |
|
|
|
7 |
H |
0.124 |
|
|
|
8 |
H |
0.148 |
|
|
|
9 |
H |
0.107 |
|
|
|
10 |
C |
-0.240 |
|
|
|
11 |
N |
0.411 |
|
|
|
12 |
N |
-0.071 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.538 |
0.000 |
0.096 |
4.539 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.183 |
0.000 |
-0.377 |
y |
0.000 |
-35.667 |
0.000 |
z |
-0.377 |
0.000 |
-34.637 |
|
Traceless |
| x | y | z |
x |
-2.031 |
0.000 |
-0.377 |
y |
0.000 |
0.243 |
0.000 |
z |
-0.377 |
0.000 |
1.788 |
|
Polar |
3z2-r2 | 3.576 |
x2-y2 | -1.516 |
xy | 0.000 |
xz | -0.377 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.273 |
0.000 |
0.019 |
y |
0.000 |
8.285 |
0.000 |
z |
0.019 |
0.000 |
5.130 |
<r2> (average value of r
2) Å
2
<r2> |
146.722 |
(<r2>)1/2 |
12.113 |