Vibrational Frequencies calculated at BLYP/3-21G
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' |
3037 |
3020 |
33.97 |
|
|
|
2 |
A' |
3014 |
2998 |
21.70 |
|
|
|
3 |
A' |
2984 |
2968 |
7.63 |
|
|
|
4 |
A' |
2972 |
2956 |
21.26 |
|
|
|
5 |
A' |
2366 |
2353 |
47.73 |
|
|
|
6 |
A' |
1536 |
1528 |
5.63 |
|
|
|
7 |
A' |
1520 |
1512 |
2.34 |
|
|
|
8 |
A' |
1496 |
1488 |
2.91 |
|
|
|
9 |
A' |
1423 |
1415 |
4.49 |
|
|
|
10 |
A' |
1350 |
1343 |
1.40 |
|
|
|
11 |
A' |
1248 |
1242 |
38.10 |
|
|
|
12 |
A' |
1109 |
1102 |
7.49 |
|
|
|
13 |
A' |
983 |
977 |
1.29 |
|
|
|
14 |
A' |
907 |
902 |
3.51 |
|
|
|
15 |
A' |
785 |
781 |
5.18 |
|
|
|
16 |
A' |
653 |
650 |
7.04 |
|
|
|
17 |
A' |
332 |
330 |
1.51 |
|
|
|
18 |
A' |
217 |
216 |
3.54 |
|
|
|
19 |
A" |
3078 |
3061 |
29.54 |
|
|
|
20 |
A" |
3038 |
3021 |
30.25 |
|
|
|
21 |
A" |
3010 |
2994 |
0.00 |
|
|
|
22 |
A" |
1531 |
1523 |
8.09 |
|
|
|
23 |
A" |
1330 |
1323 |
0.01 |
|
|
|
24 |
A" |
1243 |
1236 |
0.05 |
|
|
|
25 |
A" |
1051 |
1045 |
2.19 |
|
|
|
26 |
A" |
860 |
855 |
0.02 |
|
|
|
27 |
A" |
751 |
747 |
6.23 |
|
|
|
28 |
A" |
238 |
236 |
0.00 |
|
|
|
29 |
A" |
137 |
137 |
18.01 |
|
|
|
30 |
A" |
98 |
98 |
8.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22148.3 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 22026.5 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 BLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.184 |
|
|
|
2 |
H |
0.178 |
|
|
|
3 |
H |
0.178 |
|
|
|
4 |
C |
-0.517 |
|
|
|
5 |
H |
0.196 |
|
|
|
6 |
H |
0.196 |
|
|
|
7 |
C |
-0.354 |
|
|
|
8 |
H |
0.212 |
|
|
|
9 |
H |
0.212 |
|
|
|
10 |
C |
-0.538 |
|
|
|
11 |
H |
0.065 |
|
|
|
12 |
S |
-0.014 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.496 |
1.431 |
0.000 |
2.070 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.014 |
-3.271 |
0.000 |
y |
-3.271 |
-33.254 |
0.000 |
z |
0.000 |
0.000 |
-35.613 |
|
Traceless |
| x | y | z |
x |
-0.581 |
-3.271 |
0.000 |
y |
-3.271 |
2.059 |
0.000 |
z |
0.000 |
0.000 |
-1.479 |
|
Polar |
3z2-r2 | -2.957 |
x2-y2 | -1.760 |
xy | -3.271 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
165.870 |
(<r2>)1/2 |
12.879 |