Vibrational Frequencies calculated at HF/6-31G
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' |
3401 |
3071 |
8.97 |
170.46 |
0.12 |
0.21 |
2 |
A' |
3390 |
3061 |
19.21 |
103.16 |
0.12 |
0.21 |
3 |
A' |
3377 |
3050 |
21.52 |
70.30 |
0.75 |
0.86 |
4 |
A' |
3363 |
3036 |
3.36 |
82.68 |
0.72 |
0.84 |
5 |
A' |
3351 |
3025 |
7.42 |
47.06 |
0.49 |
0.66 |
6 |
A' |
3208 |
2897 |
86.86 |
101.66 |
0.30 |
0.46 |
7 |
A' |
1892 |
1709 |
265.32 |
92.13 |
0.32 |
0.48 |
8 |
A' |
1809 |
1634 |
22.68 |
88.41 |
0.54 |
0.70 |
9 |
A' |
1781 |
1608 |
21.30 |
13.41 |
0.56 |
0.72 |
10 |
A' |
1677 |
1514 |
2.21 |
0.47 |
0.26 |
0.42 |
11 |
A' |
1631 |
1473 |
17.58 |
1.74 |
0.27 |
0.43 |
12 |
A' |
1558 |
1407 |
10.40 |
3.46 |
0.63 |
0.77 |
13 |
A' |
1492 |
1347 |
16.95 |
2.84 |
0.65 |
0.79 |
14 |
A' |
1392 |
1257 |
13.81 |
2.72 |
0.25 |
0.41 |
15 |
A' |
1343 |
1213 |
44.93 |
21.13 |
0.29 |
0.45 |
16 |
A' |
1318 |
1190 |
20.60 |
10.83 |
0.19 |
0.31 |
17 |
A' |
1288 |
1163 |
4.25 |
9.08 |
0.75 |
0.86 |
18 |
A' |
1202 |
1086 |
2.40 |
0.37 |
0.35 |
0.52 |
19 |
A' |
1141 |
1031 |
2.24 |
0.44 |
0.20 |
0.34 |
20 |
A' |
1113 |
1005 |
0.79 |
37.99 |
0.12 |
0.22 |
21 |
A' |
909 |
821 |
34.14 |
11.83 |
0.19 |
0.31 |
22 |
A' |
719 |
649 |
38.33 |
2.89 |
0.38 |
0.55 |
23 |
A' |
700 |
632 |
0.87 |
5.56 |
0.75 |
0.86 |
24 |
A' |
486 |
439 |
0.12 |
4.94 |
0.32 |
0.49 |
25 |
A' |
244 |
220 |
11.82 |
1.35 |
0.58 |
0.73 |
26 |
A" |
1198 |
1081 |
0.20 |
2.85 |
0.75 |
0.86 |
27 |
A" |
1163 |
1050 |
0.37 |
0.14 |
0.75 |
0.86 |
28 |
A" |
1157 |
1045 |
1.52 |
8.42 |
0.75 |
0.86 |
29 |
A" |
1085 |
980 |
1.80 |
0.37 |
0.75 |
0.86 |
30 |
A" |
995 |
899 |
0.05 |
2.85 |
0.75 |
0.86 |
31 |
A" |
869 |
785 |
69.61 |
1.00 |
0.75 |
0.86 |
32 |
A" |
792 |
715 |
41.57 |
0.30 |
0.75 |
0.86 |
33 |
A" |
528 |
477 |
10.16 |
0.21 |
0.75 |
0.86 |
34 |
A" |
470 |
424 |
0.22 |
0.06 |
0.75 |
0.86 |
35 |
A" |
261 |
235 |
13.38 |
2.82 |
0.75 |
0.86 |
36 |
A" |
130 |
118 |
10.68 |
1.46 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 26217.2 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 23671.5 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 HF/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.157 |
|
|
|
2 |
C |
-0.147 |
|
|
|
3 |
C |
-0.211 |
|
|
|
4 |
C |
-0.176 |
|
|
|
5 |
C |
-0.211 |
|
|
|
6 |
C |
-0.182 |
|
|
|
7 |
C |
0.334 |
|
|
|
8 |
O |
-0.526 |
|
|
|
9 |
H |
0.169 |
|
|
|
10 |
H |
0.255 |
|
|
|
11 |
H |
0.212 |
|
|
|
12 |
H |
0.212 |
|
|
|
13 |
H |
0.211 |
|
|
|
14 |
H |
0.219 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.914 |
-2.647 |
0.000 |
3.937 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.752 |
8.197 |
0.000 |
y |
8.197 |
-47.765 |
0.000 |
z |
0.000 |
0.000 |
-49.679 |
|
Traceless |
| x | y | z |
x |
2.970 |
8.197 |
0.000 |
y |
8.197 |
-0.050 |
0.000 |
z |
0.000 |
0.000 |
-2.920 |
|
Polar |
3z2-r2 | -5.840 |
x2-y2 | 2.013 |
xy | 8.197 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.900 |
-1.145 |
0.000 |
y |
-1.145 |
13.311 |
0.000 |
z |
0.000 |
0.000 |
3.347 |
<r2> (average value of r
2) Å
2
<r2> |
260.238 |
(<r2>)1/2 |
16.132 |