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' |
3305 |
3008 |
2.87 |
|
|
|
2 |
A' |
3251 |
2958 |
32.03 |
|
|
|
3 |
A' |
3158 |
2875 |
63.34 |
|
|
|
4 |
A' |
3148 |
2865 |
64.44 |
|
|
|
5 |
A' |
3141 |
2859 |
66.17 |
|
|
|
6 |
A' |
1922 |
1749 |
603.27 |
|
|
|
7 |
A' |
1664 |
1515 |
41.14 |
|
|
|
8 |
A' |
1630 |
1483 |
7.09 |
|
|
|
9 |
A' |
1605 |
1461 |
16.33 |
|
|
|
10 |
A' |
1573 |
1432 |
32.29 |
|
|
|
11 |
A' |
1566 |
1425 |
15.78 |
|
|
|
12 |
A' |
1540 |
1402 |
124.94 |
|
|
|
13 |
A' |
1394 |
1268 |
56.96 |
|
|
|
14 |
A' |
1189 |
1082 |
144.03 |
|
|
|
15 |
A' |
1175 |
1070 |
12.20 |
|
|
|
16 |
A' |
932 |
848 |
4.97 |
|
|
|
17 |
A' |
710 |
646 |
9.66 |
|
|
|
18 |
A' |
425 |
387 |
1.70 |
|
|
|
19 |
A' |
349 |
318 |
13.57 |
|
|
|
20 |
A" |
3195 |
2907 |
36.88 |
|
|
|
21 |
A" |
3192 |
2905 |
61.04 |
|
|
|
22 |
A" |
1622 |
1476 |
13.53 |
|
|
|
23 |
A" |
1600 |
1456 |
3.25 |
|
|
|
24 |
A" |
1280 |
1165 |
5.15 |
|
|
|
25 |
A" |
1230 |
1119 |
0.00 |
|
|
|
26 |
A" |
1164 |
1059 |
1.60 |
|
|
|
27 |
A" |
346 |
315 |
26.23 |
|
|
|
28 |
A" |
242 |
220 |
0.98 |
|
|
|
29 |
A" |
159 |
144 |
0.10 |
|
|
|
30 |
A" |
89 |
81 |
0.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23896.1 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 21747.9 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 |
C |
0.213 |
|
|
|
2 |
O |
-0.438 |
|
|
|
3 |
N |
-0.095 |
|
|
|
4 |
C |
-0.193 |
|
|
|
5 |
C |
-0.163 |
|
|
|
6 |
H |
0.076 |
|
|
|
7 |
H |
0.144 |
|
|
|
8 |
H |
0.088 |
|
|
|
9 |
H |
0.088 |
|
|
|
10 |
H |
0.099 |
|
|
|
11 |
H |
0.090 |
|
|
|
12 |
H |
0.090 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.411 |
4.121 |
0.000 |
4.141 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.262 |
0.494 |
0.000 |
y |
0.494 |
-37.678 |
0.000 |
z |
0.000 |
0.000 |
-30.961 |
|
Traceless |
| x | y | z |
x |
7.057 |
0.494 |
0.000 |
y |
0.494 |
-8.567 |
0.000 |
z |
0.000 |
0.000 |
1.509 |
|
Polar |
3z2-r2 | 3.019 |
x2-y2 | 10.416 |
xy | 0.494 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.738 |
-0.093 |
0.000 |
y |
-0.093 |
7.771 |
0.000 |
z |
0.000 |
0.000 |
5.010 |
<r2> (average value of r
2) Å
2
<r2> |
122.291 |
(<r2>)1/2 |
11.059 |