Vibrational Frequencies calculated at B2PLYP/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' |
3471 |
3324 |
1.91 |
|
|
|
2 |
A' |
3137 |
3004 |
32.69 |
|
|
|
3 |
A' |
3053 |
2924 |
36.29 |
|
|
|
4 |
A' |
3043 |
2914 |
52.16 |
|
|
|
5 |
A' |
3032 |
2904 |
20.39 |
|
|
|
6 |
A' |
1662 |
1592 |
15.98 |
|
|
|
7 |
A' |
1500 |
1436 |
3.38 |
|
|
|
8 |
A' |
1486 |
1423 |
1.14 |
|
|
|
9 |
A' |
1475 |
1412 |
0.09 |
|
|
|
10 |
A' |
1409 |
1349 |
0.24 |
|
|
|
11 |
A' |
1403 |
1343 |
7.50 |
|
|
|
12 |
A' |
1324 |
1268 |
13.77 |
|
|
|
13 |
A' |
1155 |
1106 |
5.32 |
|
|
|
14 |
A' |
1110 |
1063 |
15.60 |
|
|
|
15 |
A' |
1056 |
1011 |
0.43 |
|
|
|
16 |
A' |
945 |
905 |
130.37 |
|
|
|
17 |
A' |
869 |
832 |
43.20 |
|
|
|
18 |
A' |
450 |
431 |
2.48 |
|
|
|
19 |
A' |
266 |
255 |
3.28 |
|
|
|
20 |
A" |
3550 |
3400 |
0.43 |
|
|
|
21 |
A" |
3129 |
2996 |
53.10 |
|
|
|
22 |
A" |
3093 |
2962 |
47.07 |
|
|
|
23 |
A" |
3065 |
2935 |
2.53 |
|
|
|
24 |
A" |
1488 |
1425 |
6.32 |
|
|
|
25 |
A" |
1397 |
1338 |
0.58 |
|
|
|
26 |
A" |
1324 |
1268 |
0.77 |
|
|
|
27 |
A" |
1245 |
1192 |
0.02 |
|
|
|
28 |
A" |
1041 |
997 |
0.05 |
|
|
|
29 |
A" |
864 |
828 |
1.42 |
|
|
|
30 |
A" |
755 |
723 |
2.11 |
|
|
|
31 |
A" |
318 |
305 |
40.18 |
|
|
|
32 |
A" |
236 |
226 |
3.74 |
|
|
|
33 |
A" |
137 |
131 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26742.0 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 25610.8 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 B2PLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.044 |
|
|
|
2 |
C |
-0.079 |
|
|
|
3 |
C |
0.038 |
|
|
|
4 |
N |
-0.199 |
|
|
|
5 |
H |
0.024 |
|
|
|
6 |
H |
0.026 |
|
|
|
7 |
H |
0.026 |
|
|
|
8 |
H |
0.009 |
|
|
|
9 |
H |
0.009 |
|
|
|
10 |
H |
0.021 |
|
|
|
11 |
H |
0.021 |
|
|
|
12 |
H |
0.074 |
|
|
|
13 |
H |
0.074 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.218 |
1.290 |
0.000 |
1.308 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.295 |
-1.847 |
0.000 |
y |
-1.847 |
-32.417 |
0.000 |
z |
0.000 |
0.000 |
-25.982 |
|
Traceless |
| x | y | z |
x |
2.904 |
-1.847 |
0.000 |
y |
-1.847 |
-6.278 |
0.000 |
z |
0.000 |
0.000 |
3.374 |
|
Polar |
3z2-r2 | 6.748 |
x2-y2 | 6.122 |
xy | -1.847 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.776 |
0.536 |
0.000 |
y |
0.536 |
6.238 |
0.000 |
z |
0.000 |
0.000 |
5.899 |
<r2> (average value of r
2) Å
2
<r2> |
113.206 |
(<r2>)1/2 |
10.640 |