Vibrational Frequencies calculated at B3PW91/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' |
3769 |
3624 |
48.67 |
|
|
|
2 |
A' |
3542 |
3406 |
4.24 |
|
|
|
3 |
A' |
3153 |
3032 |
10.36 |
|
|
|
4 |
A' |
3053 |
2936 |
5.25 |
|
|
|
5 |
A' |
1751 |
1684 |
234.71 |
|
|
|
6 |
A' |
1478 |
1421 |
26.18 |
|
|
|
7 |
A' |
1443 |
1387 |
69.19 |
|
|
|
8 |
A' |
1382 |
1329 |
0.36 |
|
|
|
9 |
A' |
1259 |
1211 |
94.68 |
|
|
|
10 |
A' |
1103 |
1060 |
176.70 |
|
|
|
11 |
A' |
1013 |
974 |
37.81 |
|
|
|
12 |
A' |
878 |
845 |
1.92 |
|
|
|
13 |
A' |
550 |
528 |
40.31 |
|
|
|
14 |
A' |
423 |
407 |
1.77 |
|
|
|
15 |
A" |
3118 |
2998 |
5.14 |
|
|
|
16 |
A" |
1466 |
1409 |
8.68 |
|
|
|
17 |
A" |
1065 |
1024 |
7.83 |
|
|
|
18 |
A" |
843 |
810 |
23.57 |
|
|
|
19 |
A" |
634 |
610 |
112.89 |
|
|
|
20 |
A" |
526 |
506 |
24.01 |
|
|
|
21 |
A" |
129 |
124 |
0.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16288.0 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 15662.5 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 B3PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.174 |
|
|
|
2 |
C |
-0.251 |
|
|
|
3 |
N |
-0.313 |
|
|
|
4 |
O |
-0.258 |
|
|
|
5 |
H |
0.090 |
|
|
|
6 |
H |
0.107 |
|
|
|
7 |
H |
0.107 |
|
|
|
8 |
H |
0.134 |
|
|
|
9 |
H |
0.209 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.042 |
-1.101 |
0.000 |
1.516 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.265 |
-1.384 |
0.000 |
y |
-1.384 |
-26.970 |
0.000 |
z |
0.000 |
0.000 |
-24.819 |
|
Traceless |
| x | y | z |
x |
5.630 |
-1.384 |
0.000 |
y |
-1.384 |
-4.428 |
0.000 |
z |
0.000 |
0.000 |
-1.202 |
|
Polar |
3z2-r2 | -2.404 |
x2-y2 | 6.705 |
xy | -1.384 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.705 |
0.107 |
0.000 |
y |
0.107 |
6.297 |
0.000 |
z |
0.000 |
0.000 |
3.801 |
<r2> (average value of r
2) Å
2
<r2> |
74.374 |
(<r2>)1/2 |
8.624 |