Vibrational Frequencies calculated at SVWN/TZVP
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 |
3641 |
3599 |
61.30 |
|
|
|
2 |
A |
3575 |
3534 |
60.77 |
|
|
|
3 |
A |
3511 |
3470 |
25.60 |
|
|
|
4 |
A |
3072 |
3037 |
5.04 |
|
|
|
5 |
A |
2970 |
2936 |
25.40 |
|
|
|
6 |
A |
2919 |
2886 |
47.28 |
|
|
|
7 |
A |
1779 |
1758 |
510.53 |
|
|
|
8 |
A |
1549 |
1531 |
255.69 |
|
|
|
9 |
A |
1467 |
1450 |
133.84 |
|
|
|
10 |
A |
1444 |
1428 |
14.34 |
|
|
|
11 |
A |
1411 |
1395 |
13.94 |
|
|
|
12 |
A |
1396 |
1380 |
4.13 |
|
|
|
13 |
A |
1361 |
1346 |
29.40 |
|
|
|
14 |
A |
1190 |
1176 |
10.18 |
|
|
|
15 |
A |
1105 |
1093 |
3.07 |
|
|
|
16 |
A |
1101 |
1088 |
17.46 |
|
|
|
17 |
A |
1034 |
1022 |
11.99 |
|
|
|
18 |
A |
896 |
886 |
5.83 |
|
|
|
19 |
A |
745 |
736 |
22.94 |
|
|
|
20 |
A |
573 |
566 |
7.72 |
|
|
|
21 |
A |
529 |
523 |
35.57 |
|
|
|
22 |
A |
505 |
499 |
42.43 |
|
|
|
23 |
A |
379 |
375 |
16.23 |
|
|
|
24 |
A |
294 |
291 |
131.34 |
|
|
|
25 |
A |
279 |
276 |
93.04 |
|
|
|
26 |
A |
133 |
131 |
5.81 |
|
|
|
27 |
A |
65 |
65 |
3.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19461.5 cm
-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 19237.7 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 SVWN/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.469 |
|
|
|
2 |
H |
0.181 |
|
|
|
3 |
H |
0.181 |
|
|
|
4 |
H |
0.194 |
|
|
|
5 |
H |
0.286 |
|
|
|
6 |
N |
-0.336 |
|
|
|
7 |
C |
0.267 |
|
|
|
8 |
H |
0.255 |
|
|
|
9 |
H |
0.272 |
|
|
|
10 |
N |
-0.467 |
|
|
|
11 |
O |
-0.363 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.949 |
2.090 |
-0.467 |
4.492 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.304 |
5.503 |
-0.366 |
y |
5.503 |
-26.036 |
-1.109 |
z |
-0.366 |
-1.109 |
-32.550 |
|
Traceless |
| x | y | z |
x |
-3.011 |
5.503 |
-0.366 |
y |
5.503 |
6.391 |
-1.109 |
z |
-0.366 |
-1.109 |
-3.380 |
|
Polar |
3z2-r2 | -6.761 |
x2-y2 | -6.268 |
xy | 5.503 |
xz | -0.366 |
yz | -1.109 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.107 |
-0.210 |
0.055 |
y |
-0.210 |
6.947 |
-0.034 |
z |
0.055 |
-0.034 |
4.733 |
<r2> (average value of r
2) Å
2
<r2> |
117.717 |
(<r2>)1/2 |
10.850 |