Vibrational Frequencies calculated at HF/daug-cc-pVTZ
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' |
4119 |
3726 |
32.52 |
|
|
|
2 |
A' |
4108 |
3716 |
287.94 |
|
|
|
3 |
A' |
3232 |
2923 |
54.97 |
|
|
|
4 |
A' |
3132 |
2833 |
76.71 |
|
|
|
5 |
A' |
1750 |
1583 |
98.42 |
|
|
|
6 |
A' |
1630 |
1474 |
4.14 |
|
|
|
7 |
A' |
1607 |
1453 |
6.68 |
|
|
|
8 |
A' |
1517 |
1372 |
42.34 |
|
|
|
9 |
A' |
1189 |
1075 |
10.50 |
|
|
|
10 |
A' |
1180 |
1067 |
124.00 |
|
|
|
11 |
A' |
197 |
178 |
220.82 |
|
|
|
12 |
A' |
130 |
117 |
16.42 |
|
|
|
13 |
A' |
64 |
58 |
34.47 |
|
|
|
14 |
A" |
4215 |
3813 |
110.62 |
|
|
|
15 |
A" |
3170 |
2868 |
82.64 |
|
|
|
16 |
A" |
1619 |
1464 |
2.45 |
|
|
|
17 |
A" |
1279 |
1157 |
2.69 |
|
|
|
18 |
A" |
608 |
550 |
144.48 |
|
|
|
19 |
A" |
180 |
163 |
7.22 |
|
|
|
20 |
A" |
86 |
78 |
13.11 |
|
|
|
21 |
A" |
61 |
55 |
30.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17535.6 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 15862.7 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 HF/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.315 |
|
|
|
2 |
O |
-0.906 |
|
|
|
3 |
O |
-0.559 |
|
|
|
4 |
C |
-1.143 |
|
|
|
5 |
H |
0.192 |
|
|
|
6 |
H |
0.192 |
|
|
|
7 |
H |
0.616 |
|
|
|
8 |
H |
0.646 |
|
|
|
9 |
H |
0.646 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.956 |
-0.240 |
0.000 |
2.965 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.171 |
6.117 |
0.000 |
y |
6.117 |
-20.555 |
0.000 |
z |
0.000 |
0.000 |
-17.900 |
|
Traceless |
| x | y | z |
x |
7.057 |
6.117 |
0.000 |
y |
6.117 |
-5.520 |
0.000 |
z |
0.000 |
0.000 |
-1.537 |
|
Polar |
3z2-r2 | -3.074 |
x2-y2 | 8.385 |
xy | 6.117 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.401 |
0.281 |
0.000 |
y |
0.281 |
4.050 |
0.000 |
z |
0.000 |
0.000 |
3.900 |
<r2> (average value of r
2) Å
2
<r2> |
103.779 |
(<r2>)1/2 |
10.187 |