Vibrational Frequencies calculated at HF/CEP-121G*
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' |
3260 |
2945 |
100.95 |
|
|
|
2 |
A' |
3259 |
2944 |
77.98 |
|
|
|
3 |
A' |
3231 |
2919 |
5.36 |
|
|
|
4 |
A' |
3181 |
2874 |
32.98 |
|
|
|
5 |
A' |
3105 |
2805 |
99.56 |
|
|
|
6 |
A' |
1972 |
1782 |
279.62 |
|
|
|
7 |
A' |
1641 |
1482 |
13.29 |
|
|
|
8 |
A' |
1634 |
1476 |
3.84 |
|
|
|
9 |
A' |
1558 |
1408 |
0.65 |
|
|
|
10 |
A' |
1541 |
1392 |
7.81 |
|
|
|
11 |
A' |
1438 |
1299 |
4.95 |
|
|
|
12 |
A' |
1285 |
1161 |
0.35 |
|
|
|
13 |
A' |
1278 |
1155 |
13.49 |
|
|
|
14 |
A' |
994 |
898 |
9.82 |
|
|
|
15 |
A' |
896 |
810 |
14.98 |
|
|
|
16 |
A' |
575 |
519 |
9.21 |
|
|
|
17 |
A' |
377 |
340 |
11.04 |
|
|
|
18 |
A' |
349 |
315 |
0.07 |
|
|
|
19 |
A' |
250 |
226 |
1.02 |
|
|
|
20 |
A" |
3256 |
2942 |
26.38 |
|
|
|
21 |
A" |
3242 |
2929 |
12.46 |
|
|
|
22 |
A" |
3175 |
2868 |
39.81 |
|
|
|
23 |
A" |
1622 |
1466 |
1.72 |
|
|
|
24 |
A" |
1618 |
1462 |
0.37 |
|
|
|
25 |
A" |
1539 |
1390 |
1.26 |
|
|
|
26 |
A" |
1465 |
1323 |
1.35 |
|
|
|
27 |
A" |
1241 |
1121 |
0.84 |
|
|
|
28 |
A" |
1054 |
953 |
0.02 |
|
|
|
29 |
A" |
1037 |
937 |
0.60 |
|
|
|
30 |
A" |
1001 |
905 |
0.23 |
|
|
|
31 |
A" |
348 |
315 |
0.81 |
|
|
|
32 |
A" |
221 |
200 |
0.01 |
|
|
|
33 |
A" |
73 |
66 |
10.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26357.4 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 23811.3 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/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.186 |
|
|
|
2 |
H |
0.186 |
|
|
|
3 |
H |
0.158 |
|
|
|
4 |
H |
0.158 |
|
|
|
5 |
H |
0.180 |
|
|
|
6 |
H |
0.180 |
|
|
|
7 |
C |
-0.572 |
|
|
|
8 |
C |
-0.572 |
|
|
|
9 |
H |
0.178 |
|
|
|
10 |
C |
0.008 |
|
|
|
11 |
C |
0.163 |
|
|
|
12 |
H |
0.105 |
|
|
|
13 |
O |
-0.360 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.900 |
1.394 |
0.000 |
3.218 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.771 |
4.113 |
0.000 |
y |
4.113 |
-32.717 |
0.000 |
z |
0.000 |
0.000 |
-31.123 |
|
Traceless |
| x | y | z |
x |
-5.851 |
4.113 |
0.000 |
y |
4.113 |
1.730 |
0.000 |
z |
0.000 |
0.000 |
4.121 |
|
Polar |
3z2-r2 | 8.242 |
x2-y2 | -5.054 |
xy | 4.113 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.353 |
-0.473 |
0.000 |
y |
-0.473 |
6.625 |
0.000 |
z |
0.000 |
0.000 |
6.328 |
<r2> (average value of r
2) Å
2
<r2> |
112.521 |
(<r2>)1/2 |
10.608 |