Vibrational Frequencies calculated at BLYP/6-31+G**
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 |
3623 |
3604 |
26.81 |
|
|
|
2 |
A |
3483 |
3465 |
19.62 |
|
|
|
3 |
A |
3060 |
3044 |
17.41 |
|
|
|
4 |
A |
3036 |
3020 |
33.32 |
|
|
|
5 |
A |
2988 |
2972 |
24.07 |
|
|
|
6 |
A |
2974 |
2958 |
30.77 |
|
|
|
7 |
A |
2953 |
2937 |
24.37 |
|
|
|
8 |
A |
1684 |
1676 |
317.59 |
|
|
|
9 |
A |
1574 |
1566 |
85.76 |
|
|
|
10 |
A |
1475 |
1467 |
9.17 |
|
|
|
11 |
A |
1462 |
1455 |
7.89 |
|
|
|
12 |
A |
1437 |
1429 |
5.22 |
|
|
|
13 |
A |
1375 |
1368 |
7.67 |
|
|
|
14 |
A |
1348 |
1341 |
46.52 |
|
|
|
15 |
A |
1259 |
1252 |
43.26 |
|
|
|
16 |
A |
1236 |
1230 |
85.82 |
|
|
|
17 |
A |
1087 |
1081 |
2.68 |
|
|
|
18 |
A |
1064 |
1058 |
1.51 |
|
|
|
19 |
A |
1013 |
1007 |
9.43 |
|
|
|
20 |
A |
973 |
968 |
1.22 |
|
|
|
21 |
A |
789 |
785 |
4.49 |
|
|
|
22 |
A |
760 |
756 |
3.42 |
|
|
|
23 |
A |
661 |
658 |
2.83 |
|
|
|
24 |
A |
579 |
576 |
8.44 |
|
|
|
25 |
A |
502 |
499 |
7.48 |
|
|
|
26 |
A |
419 |
416 |
2.68 |
|
|
|
27 |
A |
250 |
248 |
7.61 |
|
|
|
28 |
A |
210 |
209 |
5.21 |
|
|
|
29 |
A |
185 |
184 |
195.44 |
|
|
|
30 |
A |
44 |
44 |
3.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21750.1 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 21634.8 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.304 |
|
|
|
2 |
H |
0.282 |
|
|
|
3 |
N |
-0.515 |
|
|
|
4 |
O |
-0.495 |
|
|
|
5 |
C |
0.347 |
|
|
|
6 |
H |
0.169 |
|
|
|
7 |
H |
0.122 |
|
|
|
8 |
C |
-0.170 |
|
|
|
9 |
H |
0.139 |
|
|
|
10 |
H |
0.151 |
|
|
|
11 |
H |
0.180 |
|
|
|
12 |
C |
-0.515 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.538 |
-3.746 |
-0.114 |
3.786 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.661 |
3.247 |
1.137 |
y |
3.247 |
-34.191 |
-0.141 |
z |
1.137 |
-0.141 |
-32.347 |
|
Traceless |
| x | y | z |
x |
6.608 |
3.247 |
1.137 |
y |
3.247 |
-4.687 |
-0.141 |
z |
1.137 |
-0.141 |
-1.921 |
|
Polar |
3z2-r2 | -3.842 |
x2-y2 | 7.530 |
xy | 3.247 |
xz | 1.137 |
yz | -0.141 |
|
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> |
131.274 |
(<r2>)1/2 |
11.457 |