Vibrational Frequencies calculated at B97D3/6-31G*
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 |
3646 |
3574 |
8.22 |
|
|
|
2 |
A |
3582 |
3512 |
35.72 |
|
|
|
3 |
A |
3085 |
3024 |
26.71 |
|
|
|
4 |
A |
3074 |
3014 |
45.16 |
|
|
|
5 |
A |
3059 |
2999 |
23.15 |
|
|
|
6 |
A |
2998 |
2940 |
24.66 |
|
|
|
7 |
A |
2959 |
2901 |
62.45 |
|
|
|
8 |
A |
2846 |
2790 |
100.77 |
|
|
|
9 |
A |
1505 |
1475 |
1.73 |
|
|
|
10 |
A |
1491 |
1462 |
2.96 |
|
|
|
11 |
A |
1486 |
1457 |
3.21 |
|
|
|
12 |
A |
1436 |
1408 |
37.36 |
|
|
|
13 |
A |
1408 |
1380 |
37.16 |
|
|
|
14 |
A |
1390 |
1363 |
16.86 |
|
|
|
15 |
A |
1369 |
1342 |
5.97 |
|
|
|
16 |
A |
1345 |
1318 |
49.70 |
|
|
|
17 |
A |
1291 |
1265 |
36.80 |
|
|
|
18 |
A |
1214 |
1191 |
15.29 |
|
|
|
19 |
A |
1152 |
1130 |
18.75 |
|
|
|
20 |
A |
1082 |
1061 |
14.08 |
|
|
|
21 |
A |
1062 |
1041 |
26.84 |
|
|
|
22 |
A |
1018 |
998 |
111.54 |
|
|
|
23 |
A |
928 |
910 |
6.46 |
|
|
|
24 |
A |
910 |
892 |
16.30 |
|
|
|
25 |
A |
834 |
818 |
13.62 |
|
|
|
26 |
A |
564 |
553 |
148.15 |
|
|
|
27 |
A |
515 |
505 |
12.80 |
|
|
|
28 |
A |
478 |
469 |
7.08 |
|
|
|
29 |
A |
365 |
358 |
70.99 |
|
|
|
30 |
A |
352 |
345 |
13.25 |
|
|
|
31 |
A |
248 |
243 |
3.17 |
|
|
|
32 |
A |
223 |
219 |
0.26 |
|
|
|
33 |
A |
153 |
150 |
3.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24533.8 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 24052.9 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.614 |
|
|
|
2 |
H |
0.391 |
|
|
|
3 |
O |
-0.601 |
|
|
|
4 |
H |
0.389 |
|
|
|
5 |
C |
-0.080 |
|
|
|
6 |
H |
0.162 |
|
|
|
7 |
H |
0.129 |
|
|
|
8 |
C |
0.118 |
|
|
|
9 |
H |
0.100 |
|
|
|
10 |
C |
-0.463 |
|
|
|
11 |
H |
0.159 |
|
|
|
12 |
H |
0.142 |
|
|
|
13 |
H |
0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.486 |
-1.586 |
1.478 |
2.221 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.615 |
2.195 |
2.857 |
y |
2.195 |
-32.301 |
0.207 |
z |
2.857 |
0.207 |
-29.427 |
|
Traceless |
| x | y | z |
x |
-1.751 |
2.195 |
2.857 |
y |
2.195 |
-1.281 |
0.207 |
z |
2.857 |
0.207 |
3.031 |
|
Polar |
3z2-r2 | 6.063 |
x2-y2 | -0.313 |
xy | 2.195 |
xz | 2.857 |
yz | 0.207 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.718 |
0.228 |
0.167 |
y |
0.228 |
6.025 |
-0.112 |
z |
0.167 |
-0.112 |
5.681 |
<r2> (average value of r
2) Å
2
<r2> |
133.188 |
(<r2>)1/2 |
11.541 |