Vibrational Frequencies calculated at HF/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 |
3311 |
3014 |
8.09 |
|
|
|
2 |
A |
3307 |
3010 |
7.45 |
|
|
|
3 |
A |
3269 |
2975 |
46.77 |
|
|
|
4 |
A |
3257 |
2964 |
0.11 |
|
|
|
5 |
A |
3175 |
2889 |
49.75 |
|
|
|
6 |
A |
3169 |
2884 |
25.54 |
|
|
|
7 |
A |
1789 |
1628 |
603.33 |
|
|
|
8 |
A |
1644 |
1496 |
120.48 |
|
|
|
9 |
A |
1635 |
1488 |
27.24 |
|
|
|
10 |
A |
1622 |
1477 |
2.60 |
|
|
|
11 |
A |
1610 |
1465 |
18.56 |
|
|
|
12 |
A |
1602 |
1458 |
7.36 |
|
|
|
13 |
A |
1569 |
1428 |
3.45 |
|
|
|
14 |
A |
1527 |
1390 |
337.87 |
|
|
|
15 |
A |
1430 |
1302 |
0.17 |
|
|
|
16 |
A |
1409 |
1283 |
14.04 |
|
|
|
17 |
A |
1263 |
1149 |
39.25 |
|
|
|
18 |
A |
1229 |
1118 |
2.79 |
|
|
|
19 |
A |
1147 |
1044 |
20.67 |
|
|
|
20 |
A |
1141 |
1039 |
84.06 |
|
|
|
21 |
A |
950 |
864 |
10.45 |
|
|
|
22 |
A |
926 |
843 |
25.72 |
|
|
|
23 |
A |
693 |
630 |
4.33 |
|
|
|
24 |
A |
674 |
613 |
19.95 |
|
|
|
25 |
A |
458 |
416 |
4.43 |
|
|
|
26 |
A |
388 |
353 |
2.21 |
|
|
|
27 |
A |
239 |
218 |
7.15 |
|
|
|
28 |
A |
164 |
149 |
0.35 |
|
|
|
29 |
A |
151 |
138 |
4.46 |
|
|
|
30 |
A |
131 |
119 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22439.2 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 20421.9 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 HF/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.375 |
-0.502 |
|
-0.484 |
2 |
O |
-0.375 |
-0.501 |
|
-0.484 |
3 |
H |
0.100 |
0.095 |
|
0.168 |
4 |
H |
0.097 |
0.096 |
|
0.165 |
5 |
H |
0.137 |
0.093 |
|
0.162 |
6 |
C |
-0.163 |
-0.128 |
|
-0.402 |
7 |
H |
0.100 |
0.096 |
|
0.168 |
8 |
H |
0.137 |
0.093 |
|
0.162 |
9 |
H |
0.097 |
0.097 |
|
0.165 |
10 |
C |
-0.163 |
-0.130 |
|
-0.403 |
11 |
N |
0.551 |
0.907 |
|
0.849 |
12 |
N |
-0.141 |
-0.217 |
|
-0.066 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.752 |
0.001 |
0.154 |
4.755 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-4.780 |
0.001 |
0.165 |
4.783 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.723 |
0.001 |
-0.493 |
y |
0.001 |
-35.955 |
0.001 |
z |
-0.493 |
0.001 |
-34.845 |
|
Traceless |
| x | y | z |
x |
-2.323 |
0.001 |
-0.493 |
y |
0.001 |
0.330 |
0.001 |
z |
-0.493 |
0.001 |
1.994 |
|
Polar |
3z2-r2 | 3.988 |
x2-y2 | -1.769 |
xy | 0.001 |
xz | -0.493 |
yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.304 |
0.000 |
0.045 |
y |
0.000 |
7.715 |
-0.000 |
z |
0.045 |
-0.000 |
4.869 |
<r2> (average value of r
2) Å
2
<r2> |
145.242 |
(<r2>)1/2 |
12.052 |