Vibrational Frequencies calculated at BLYP/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 |
3467 |
3458 |
1.23 |
|
|
|
2 |
A |
3384 |
3376 |
0.92 |
|
|
|
3 |
A |
3221 |
3213 |
206.03 |
|
|
|
4 |
A |
3051 |
3043 |
11.98 |
|
|
|
5 |
A |
3016 |
3009 |
39.23 |
|
|
|
6 |
A |
2962 |
2955 |
33.67 |
|
|
|
7 |
A |
2956 |
2949 |
2.61 |
|
|
|
8 |
A |
1774 |
1769 |
261.38 |
|
|
|
9 |
A |
1665 |
1660 |
35.04 |
|
|
|
10 |
A |
1481 |
1477 |
9.53 |
|
|
|
11 |
A |
1470 |
1466 |
5.45 |
|
|
|
12 |
A |
1408 |
1405 |
365.58 |
|
|
|
13 |
A |
1381 |
1378 |
6.81 |
|
|
|
14 |
A |
1361 |
1358 |
10.68 |
|
|
|
15 |
A |
1283 |
1280 |
5.70 |
|
|
|
16 |
A |
1197 |
1194 |
2.12 |
|
|
|
17 |
A |
1157 |
1154 |
23.37 |
|
|
|
18 |
A |
1101 |
1098 |
15.91 |
|
|
|
19 |
A |
1045 |
1043 |
54.31 |
|
|
|
20 |
A |
995 |
993 |
1.98 |
|
|
|
21 |
A |
925 |
923 |
82.18 |
|
|
|
22 |
A |
891 |
888 |
70.90 |
|
|
|
23 |
A |
832 |
830 |
74.97 |
|
|
|
24 |
A |
766 |
764 |
7.11 |
|
|
|
25 |
A |
707 |
705 |
7.54 |
|
|
|
26 |
A |
542 |
541 |
4.48 |
|
|
|
27 |
A |
508 |
507 |
0.51 |
|
|
|
28 |
A |
398 |
397 |
4.87 |
|
|
|
29 |
A |
359 |
358 |
16.04 |
|
|
|
30 |
A |
308 |
307 |
13.91 |
|
|
|
31 |
A |
267 |
267 |
11.26 |
|
|
|
32 |
A |
218 |
217 |
0.30 |
|
|
|
33 |
A |
75 |
75 |
1.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23085.1 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 23027.4 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 BLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.751 |
|
|
|
2 |
C |
-0.581 |
|
|
|
3 |
C |
-0.205 |
|
|
|
4 |
C |
0.415 |
|
|
|
5 |
O |
-0.454 |
|
|
|
6 |
O |
-0.299 |
|
|
|
7 |
H |
0.320 |
|
|
|
8 |
H |
0.327 |
|
|
|
9 |
H |
0.228 |
|
|
|
10 |
H |
0.196 |
|
|
|
11 |
H |
0.228 |
|
|
|
12 |
H |
0.192 |
|
|
|
13 |
H |
0.382 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.867 |
2.124 |
0.317 |
5.320 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.721 |
0.153 |
-0.329 |
y |
0.153 |
-37.974 |
-0.120 |
z |
-0.329 |
-0.120 |
-34.091 |
|
Traceless |
| x | y | z |
x |
-3.688 |
0.153 |
-0.329 |
y |
0.153 |
-1.068 |
-0.120 |
z |
-0.329 |
-0.120 |
4.756 |
|
Polar |
3z2-r2 | 9.511 |
x2-y2 | -1.747 |
xy | 0.153 |
xz | -0.329 |
yz | -0.120 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.662 |
0.146 |
0.097 |
y |
0.146 |
8.127 |
-0.064 |
z |
0.097 |
-0.064 |
5.656 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |