Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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 |
3179 |
3045 |
12.15 |
|
|
|
2 |
A |
3156 |
3023 |
26.20 |
|
|
|
3 |
A |
3140 |
3007 |
1.76 |
|
|
|
4 |
A |
3109 |
2978 |
12.96 |
|
|
|
5 |
A |
3106 |
2975 |
1.73 |
|
|
|
6 |
A |
3048 |
2919 |
6.20 |
|
|
|
7 |
A |
3046 |
2917 |
19.91 |
|
|
|
8 |
A |
2383 |
2282 |
10.82 |
|
|
|
9 |
A |
1765 |
1691 |
2.10 |
|
|
|
10 |
A |
1483 |
1420 |
9.78 |
|
|
|
11 |
A |
1472 |
1409 |
6.32 |
|
|
|
12 |
A |
1445 |
1384 |
8.40 |
|
|
|
13 |
A |
1404 |
1345 |
2.09 |
|
|
|
14 |
A |
1344 |
1287 |
1.95 |
|
|
|
15 |
A |
1327 |
1271 |
0.42 |
|
|
|
16 |
A |
1288 |
1234 |
7.07 |
|
|
|
17 |
A |
1215 |
1164 |
0.15 |
|
|
|
18 |
A |
1133 |
1085 |
0.45 |
|
|
|
19 |
A |
1091 |
1045 |
5.07 |
|
|
|
20 |
A |
1063 |
1018 |
0.91 |
|
|
|
21 |
A |
1011 |
968 |
25.06 |
|
|
|
22 |
A |
952 |
912 |
7.24 |
|
|
|
23 |
A |
944 |
904 |
6.40 |
|
|
|
24 |
A |
902 |
864 |
0.54 |
|
|
|
25 |
A |
772 |
739 |
0.69 |
|
|
|
26 |
A |
569 |
545 |
0.31 |
|
|
|
27 |
A |
452 |
432 |
0.66 |
|
|
|
28 |
A |
393 |
376 |
1.00 |
|
|
|
29 |
A |
293 |
281 |
1.39 |
|
|
|
30 |
A |
262 |
251 |
4.44 |
|
|
|
31 |
A |
211 |
202 |
1.01 |
|
|
|
32 |
A |
135 |
129 |
3.96 |
|
|
|
33 |
A |
72 |
69 |
2.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23581.6 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 22584.1 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.142 |
|
|
|
2 |
H |
0.146 |
|
|
|
3 |
H |
0.138 |
|
|
|
4 |
C |
-0.447 |
|
|
|
5 |
H |
0.103 |
|
|
|
6 |
C |
-0.047 |
|
|
|
7 |
H |
0.119 |
|
|
|
8 |
C |
-0.050 |
|
|
|
9 |
C |
-0.394 |
|
|
|
10 |
N |
-0.322 |
|
|
|
11 |
C |
0.273 |
|
|
|
12 |
H |
0.166 |
|
|
|
13 |
H |
0.172 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.600 |
2.192 |
0.309 |
4.227 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.929 |
-6.054 |
-1.718 |
y |
-6.054 |
-36.103 |
-1.148 |
z |
-1.718 |
-1.148 |
-34.402 |
|
Traceless |
| x | y | z |
x |
-9.676 |
-6.054 |
-1.718 |
y |
-6.054 |
3.562 |
-1.148 |
z |
-1.718 |
-1.148 |
6.114 |
|
Polar |
3z2-r2 | 12.228 |
x2-y2 | -8.825 |
xy | -6.054 |
xz | -1.718 |
yz | -1.148 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.955 |
0.372 |
-0.738 |
y |
0.372 |
6.950 |
-0.343 |
z |
-0.738 |
-0.343 |
6.704 |
<r2> (average value of r
2) Å
2
<r2> |
233.225 |
(<r2>)1/2 |
15.272 |