Vibrational Frequencies calculated at B97D3/3-21G
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' |
3078 |
3026 |
42.34 |
|
|
|
2 |
A' |
3074 |
3022 |
36.24 |
|
|
|
3 |
A' |
3047 |
2996 |
3.78 |
|
|
|
4 |
A' |
2994 |
2943 |
18.49 |
|
|
|
5 |
A' |
2755 |
2709 |
135.77 |
|
|
|
6 |
A' |
1694 |
1665 |
120.21 |
|
|
|
7 |
A' |
1547 |
1521 |
18.96 |
|
|
|
8 |
A' |
1540 |
1513 |
9.14 |
|
|
|
9 |
A' |
1439 |
1415 |
3.82 |
|
|
|
10 |
A' |
1412 |
1388 |
2.11 |
|
|
|
11 |
A' |
1306 |
1283 |
1.01 |
|
|
|
12 |
A' |
1184 |
1164 |
1.06 |
|
|
|
13 |
A' |
1163 |
1143 |
2.80 |
|
|
|
14 |
A' |
885 |
870 |
28.34 |
|
|
|
15 |
A' |
833 |
819 |
28.53 |
|
|
|
16 |
A' |
528 |
519 |
3.69 |
|
|
|
17 |
A' |
349 |
343 |
5.14 |
|
|
|
18 |
A' |
338 |
332 |
0.83 |
|
|
|
19 |
A' |
241 |
237 |
0.69 |
|
|
|
20 |
A" |
3074 |
3022 |
21.52 |
|
|
|
21 |
A" |
3060 |
3008 |
2.11 |
|
|
|
22 |
A" |
2991 |
2940 |
22.73 |
|
|
|
23 |
A" |
1527 |
1501 |
1.74 |
|
|
|
24 |
A" |
1523 |
1498 |
1.91 |
|
|
|
25 |
A" |
1419 |
1395 |
6.66 |
|
|
|
26 |
A" |
1342 |
1319 |
1.05 |
|
|
|
27 |
A" |
1115 |
1096 |
1.46 |
|
|
|
28 |
A" |
978 |
962 |
0.17 |
|
|
|
29 |
A" |
969 |
952 |
1.00 |
|
|
|
30 |
A" |
942 |
926 |
2.60 |
|
|
|
31 |
A" |
344 |
338 |
0.53 |
|
|
|
32 |
A" |
220 |
216 |
0.16 |
|
|
|
33 |
A" |
71 |
69 |
2.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24490.9 cm
-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 24074.6 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 B97D3/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.211 |
|
|
|
2 |
H |
0.211 |
|
|
|
3 |
H |
0.199 |
|
|
|
4 |
H |
0.199 |
|
|
|
5 |
H |
0.210 |
|
|
|
6 |
H |
0.210 |
|
|
|
7 |
C |
-0.554 |
|
|
|
8 |
C |
-0.554 |
|
|
|
9 |
H |
0.225 |
|
|
|
10 |
C |
-0.383 |
|
|
|
11 |
C |
0.299 |
|
|
|
12 |
H |
0.142 |
|
|
|
13 |
O |
-0.414 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.338 |
2.646 |
0.000 |
2.668 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.877 |
0.746 |
0.000 |
y |
0.746 |
-37.528 |
0.000 |
z |
0.000 |
0.000 |
-30.565 |
|
Traceless |
| x | y | z |
x |
3.170 |
0.746 |
0.000 |
y |
0.746 |
-6.807 |
0.000 |
z |
0.000 |
0.000 |
3.637 |
|
Polar |
3z2-r2 | 7.274 |
x2-y2 | 6.651 |
xy | 0.746 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.930 |
-0.102 |
0.000 |
y |
-0.102 |
7.310 |
0.000 |
z |
0.000 |
0.000 |
5.777 |
<r2> (average value of r
2) Å
2
<r2> |
136.745 |
(<r2>)1/2 |
11.694 |