Vibrational Frequencies calculated at B3PW91/6-311G*
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 |
3704 |
3566 |
20.33 |
|
|
|
2 |
A |
3595 |
3461 |
15.26 |
|
|
|
3 |
A |
3177 |
3058 |
1.18 |
|
|
|
4 |
A |
3129 |
3012 |
15.27 |
|
|
|
5 |
A |
3084 |
2969 |
26.17 |
|
|
|
6 |
A |
3064 |
2950 |
57.38 |
|
|
|
7 |
A |
3015 |
2903 |
75.50 |
|
|
|
8 |
A |
2989 |
2877 |
74.22 |
|
|
|
9 |
A |
1793 |
1726 |
413.36 |
|
|
|
10 |
A |
1672 |
1609 |
150.56 |
|
|
|
11 |
A |
1555 |
1497 |
86.54 |
|
|
|
12 |
A |
1524 |
1467 |
14.10 |
|
|
|
13 |
A |
1515 |
1459 |
11.48 |
|
|
|
14 |
A |
1511 |
1455 |
17.27 |
|
|
|
15 |
A |
1488 |
1433 |
66.95 |
|
|
|
16 |
A |
1443 |
1389 |
77.58 |
|
|
|
17 |
A |
1438 |
1385 |
77.31 |
|
|
|
18 |
A |
1319 |
1270 |
27.34 |
|
|
|
19 |
A |
1283 |
1235 |
49.69 |
|
|
|
20 |
A |
1175 |
1131 |
2.37 |
|
|
|
21 |
A |
1135 |
1092 |
3.80 |
|
|
|
22 |
A |
1115 |
1073 |
59.10 |
|
|
|
23 |
A |
1091 |
1051 |
10.29 |
|
|
|
24 |
A |
1040 |
1001 |
34.26 |
|
|
|
25 |
A |
787 |
758 |
53.99 |
|
|
|
26 |
A |
780 |
751 |
10.39 |
|
|
|
27 |
A |
606 |
583 |
27.42 |
|
|
|
28 |
A |
585 |
563 |
183.67 |
|
|
|
29 |
A |
516 |
497 |
6.88 |
|
|
|
30 |
A |
448 |
431 |
38.00 |
|
|
|
31 |
A |
392 |
377 |
12.55 |
|
|
|
32 |
A |
315 |
303 |
11.20 |
|
|
|
33 |
A |
198 |
191 |
5.67 |
|
|
|
34 |
A |
160 |
154 |
1.51 |
|
|
|
35 |
A |
131 |
126 |
4.91 |
|
|
|
36 |
A |
97 |
94 |
2.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26433.9 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 25447.9 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.357 |
|
|
|
2 |
O |
-0.418 |
|
|
|
3 |
C |
0.599 |
|
|
|
4 |
N |
-0.371 |
|
|
|
5 |
H |
0.345 |
|
|
|
6 |
N |
-0.820 |
|
|
|
7 |
H |
0.221 |
|
|
|
8 |
H |
0.217 |
|
|
|
9 |
H |
0.267 |
|
|
|
10 |
C |
-0.541 |
|
|
|
11 |
H |
0.247 |
|
|
|
12 |
H |
0.222 |
|
|
|
13 |
H |
0.235 |
|
|
|
14 |
C |
-0.560 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.719 |
3.316 |
1.143 |
3.906 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.360 |
4.751 |
2.188 |
y |
4.751 |
-37.402 |
1.342 |
z |
2.188 |
1.342 |
-37.410 |
|
Traceless |
| x | y | z |
x |
4.046 |
4.751 |
2.188 |
y |
4.751 |
-2.017 |
1.342 |
z |
2.188 |
1.342 |
-2.029 |
|
Polar |
3z2-r2 | -4.058 |
x2-y2 | 4.042 |
xy | 4.751 |
xz | 2.188 |
yz | 1.342 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
165.165 |
(<r2>)1/2 |
12.852 |