Vibrational Frequencies calculated at B3LYP/cc-pVDZ
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 |
3642 |
3533 |
22.46 |
|
|
|
2 |
A |
3534 |
3428 |
15.73 |
|
|
|
3 |
A |
3168 |
3073 |
0.84 |
|
|
|
4 |
A |
3128 |
3034 |
9.63 |
|
|
|
5 |
A |
3064 |
2972 |
24.40 |
|
|
|
6 |
A |
3048 |
2956 |
54.44 |
|
|
|
7 |
A |
2999 |
2909 |
76.24 |
|
|
|
8 |
A |
2972 |
2883 |
72.01 |
|
|
|
9 |
A |
1778 |
1725 |
381.91 |
|
|
|
10 |
A |
1606 |
1558 |
126.04 |
|
|
|
11 |
A |
1527 |
1481 |
94.01 |
|
|
|
12 |
A |
1480 |
1436 |
12.86 |
|
|
|
13 |
A |
1471 |
1427 |
17.77 |
|
|
|
14 |
A |
1470 |
1426 |
12.04 |
|
|
|
15 |
A |
1456 |
1412 |
55.64 |
|
|
|
16 |
A |
1418 |
1375 |
116.23 |
|
|
|
17 |
A |
1409 |
1366 |
8.11 |
|
|
|
18 |
A |
1306 |
1267 |
31.25 |
|
|
|
19 |
A |
1268 |
1230 |
40.48 |
|
|
|
20 |
A |
1157 |
1122 |
2.40 |
|
|
|
21 |
A |
1116 |
1083 |
4.41 |
|
|
|
22 |
A |
1103 |
1070 |
69.64 |
|
|
|
23 |
A |
1076 |
1044 |
5.48 |
|
|
|
24 |
A |
1027 |
996 |
36.29 |
|
|
|
25 |
A |
784 |
760 |
68.22 |
|
|
|
26 |
A |
772 |
749 |
2.52 |
|
|
|
27 |
A |
611 |
593 |
121.88 |
|
|
|
28 |
A |
593 |
575 |
42.03 |
|
|
|
29 |
A |
514 |
498 |
7.96 |
|
|
|
30 |
A |
424 |
412 |
23.00 |
|
|
|
31 |
A |
388 |
376 |
16.97 |
|
|
|
32 |
A |
319 |
309 |
9.70 |
|
|
|
33 |
A |
193 |
187 |
3.83 |
|
|
|
34 |
A |
152 |
147 |
0.95 |
|
|
|
35 |
A |
137 |
133 |
4.73 |
|
|
|
36 |
A |
91 |
88 |
2.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26098.3 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 25315.3 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 B3LYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.100 |
|
|
|
2 |
O |
-0.303 |
|
|
|
3 |
C |
0.209 |
|
|
|
4 |
N |
-0.272 |
|
|
|
5 |
H |
0.091 |
|
|
|
6 |
N |
-0.134 |
|
|
|
7 |
H |
0.023 |
|
|
|
8 |
H |
0.018 |
|
|
|
9 |
H |
0.053 |
|
|
|
10 |
C |
0.071 |
|
|
|
11 |
H |
0.037 |
|
|
|
12 |
H |
0.021 |
|
|
|
13 |
H |
0.028 |
|
|
|
14 |
C |
0.060 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.567 |
3.103 |
1.101 |
3.646 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.662 |
4.475 |
2.108 |
y |
4.475 |
-37.529 |
1.268 |
z |
2.108 |
1.268 |
-37.019 |
|
Traceless |
| x | y | z |
x |
3.611 |
4.475 |
2.108 |
y |
4.475 |
-2.188 |
1.268 |
z |
2.108 |
1.268 |
-1.423 |
|
Polar |
3z2-r2 | -2.846 |
x2-y2 | 3.866 |
xy | 4.475 |
xz | 2.108 |
yz | 1.268 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.043 |
-0.012 |
-0.004 |
y |
-0.012 |
8.235 |
0.225 |
z |
-0.004 |
0.225 |
5.247 |
<r2> (average value of r
2) Å
2
<r2> |
166.593 |
(<r2>)1/2 |
12.907 |