Vibrational Frequencies calculated at MP2/3-21G
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 |
3502 |
3343 |
2.90 |
|
|
|
2 |
A |
3205 |
3059 |
38.47 |
|
|
|
3 |
A |
3188 |
3043 |
9.91 |
|
|
|
4 |
A |
3147 |
3004 |
14.33 |
|
|
|
5 |
A |
3133 |
2990 |
19.04 |
|
|
|
6 |
A |
3107 |
2965 |
13.44 |
|
|
|
7 |
A |
1591 |
1518 |
2.55 |
|
|
|
8 |
A |
1578 |
1507 |
8.76 |
|
|
|
9 |
A |
1442 |
1376 |
40.90 |
|
|
|
10 |
A |
1389 |
1325 |
1.92 |
|
|
|
11 |
A |
1289 |
1230 |
22.08 |
|
|
|
12 |
A |
1260 |
1203 |
1.09 |
|
|
|
13 |
A |
1134 |
1082 |
13.32 |
|
|
|
14 |
A |
1091 |
1042 |
127.00 |
|
|
|
15 |
A |
960 |
916 |
12.47 |
|
|
|
16 |
A |
911 |
870 |
1.70 |
|
|
|
17 |
A |
752 |
717 |
4.83 |
|
|
|
18 |
A |
610 |
582 |
2.52 |
|
|
|
19 |
A |
446 |
426 |
5.41 |
|
|
|
20 |
A |
199 |
190 |
2.77 |
|
|
|
21 |
A |
3187 |
3042 |
21.74 |
|
|
|
22 |
A |
3103 |
2962 |
22.12 |
|
|
|
23 |
A |
1561 |
1490 |
2.61 |
|
|
|
24 |
A |
1348 |
1287 |
0.00 |
|
|
|
25 |
A |
1310 |
1250 |
1.05 |
|
|
|
26 |
A |
1290 |
1231 |
0.01 |
|
|
|
27 |
A |
1216 |
1161 |
0.16 |
|
|
|
28 |
A |
1048 |
1000 |
3.73 |
|
|
|
29 |
A |
935 |
892 |
20.71 |
|
|
|
30 |
A |
882 |
842 |
0.11 |
|
|
|
31 |
A |
811 |
774 |
1.34 |
|
|
|
32 |
A |
396 |
378 |
108.53 |
|
|
|
33 |
A |
333 |
317 |
28.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25676.4 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 24508.2 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 MP2/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.213 |
|
|
0.065 |
2 |
H |
0.177 |
|
|
0.037 |
3 |
C |
-0.371 |
|
|
-0.009 |
4 |
H |
0.187 |
|
|
0.096 |
5 |
H |
0.176 |
|
|
0.091 |
6 |
C |
-0.380 |
|
|
-0.306 |
7 |
H |
0.164 |
|
|
-0.010 |
8 |
C |
0.017 |
|
|
0.330 |
9 |
H |
0.186 |
|
|
0.096 |
10 |
H |
0.204 |
|
|
0.114 |
11 |
C |
-0.353 |
|
|
-0.290 |
12 |
H |
0.338 |
|
|
0.388 |
13 |
O |
-0.559 |
|
|
-0.603 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.068 |
1.371 |
0.918 |
1.651 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.056 |
1.354 |
0.895 |
1.624 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.262 |
3.445 |
0.506 |
y |
3.445 |
-31.603 |
-0.789 |
z |
0.506 |
-0.789 |
-32.285 |
|
Traceless |
| x | y | z |
x |
0.682 |
3.445 |
0.506 |
y |
3.445 |
0.171 |
-0.789 |
z |
0.506 |
-0.789 |
-0.852 |
|
Polar |
3z2-r2 | -1.705 |
x2-y2 | 0.341 |
xy | 3.445 |
xz | 0.506 |
yz | -0.789 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.267 |
0.289 |
-0.194 |
y |
0.289 |
6.047 |
-0.038 |
z |
-0.194 |
-0.038 |
5.739 |
<r2> (average value of r
2) Å
2
<r2> |
109.821 |
(<r2>)1/2 |
10.480 |