Vibrational Frequencies calculated at LSDA/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 |
3113 |
3055 |
4.58 |
|
|
|
2 |
A |
3110 |
3052 |
6.90 |
|
|
|
3 |
A |
3067 |
3010 |
16.14 |
|
|
|
4 |
A |
3011 |
2954 |
3.99 |
|
|
|
5 |
A |
3002 |
2946 |
39.68 |
|
|
|
6 |
A |
2956 |
2901 |
57.99 |
|
|
|
7 |
A |
2914 |
2860 |
48.79 |
|
|
|
8 |
A |
2830 |
2777 |
99.86 |
|
|
|
9 |
A |
1475 |
1447 |
0.70 |
|
|
|
10 |
A |
1450 |
1423 |
13.15 |
|
|
|
11 |
A |
1428 |
1401 |
10.79 |
|
|
|
12 |
A |
1427 |
1400 |
4.72 |
|
|
|
13 |
A |
1399 |
1373 |
78.44 |
|
|
|
14 |
A |
1341 |
1316 |
10.51 |
|
|
|
15 |
A |
1333 |
1308 |
3.01 |
|
|
|
16 |
A |
1327 |
1302 |
2.22 |
|
|
|
17 |
A |
1283 |
1259 |
0.77 |
|
|
|
18 |
A |
1220 |
1197 |
42.74 |
|
|
|
19 |
A |
1187 |
1165 |
11.25 |
|
|
|
20 |
A |
1176 |
1154 |
109.38 |
|
|
|
21 |
A |
1136 |
1115 |
24.34 |
|
|
|
22 |
A |
1117 |
1097 |
67.33 |
|
|
|
23 |
A |
1093 |
1072 |
37.80 |
|
|
|
24 |
A |
1081 |
1061 |
34.89 |
|
|
|
25 |
A |
1060 |
1040 |
20.27 |
|
|
|
26 |
A |
948 |
930 |
4.01 |
|
|
|
27 |
A |
880 |
864 |
1.68 |
|
|
|
28 |
A |
868 |
852 |
30.28 |
|
|
|
29 |
A |
846 |
831 |
12.19 |
|
|
|
30 |
A |
700 |
687 |
1.26 |
|
|
|
31 |
A |
655 |
643 |
2.51 |
|
|
|
32 |
A |
499 |
489 |
4.66 |
|
|
|
33 |
A |
325 |
319 |
5.78 |
|
|
|
34 |
A |
236 |
232 |
2.07 |
|
|
|
35 |
A |
219 |
215 |
1.65 |
|
|
|
36 |
A |
54 |
53 |
3.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25881.7 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 25397.7 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 LSDA/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.440 |
|
|
|
2 |
H |
0.153 |
|
|
|
3 |
H |
0.157 |
|
|
|
4 |
H |
0.158 |
|
|
|
5 |
C |
0.295 |
|
|
|
6 |
H |
0.098 |
|
|
|
7 |
O |
-0.429 |
|
|
|
8 |
O |
-0.404 |
|
|
|
9 |
C |
-0.091 |
|
|
|
10 |
H |
0.150 |
|
|
|
11 |
H |
0.128 |
|
|
|
12 |
C |
-0.045 |
|
|
|
13 |
H |
0.137 |
|
|
|
14 |
H |
0.131 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.936 |
-0.279 |
0.316 |
1.027 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.050 |
-0.245 |
-0.649 |
y |
-0.245 |
-40.098 |
-0.660 |
z |
-0.649 |
-0.660 |
-35.879 |
|
Traceless |
| x | y | z |
x |
6.939 |
-0.245 |
-0.649 |
y |
-0.245 |
-6.634 |
-0.660 |
z |
-0.649 |
-0.660 |
-0.305 |
|
Polar |
3z2-r2 | -0.610 |
x2-y2 | 9.049 |
xy | -0.245 |
xz | -0.649 |
yz | -0.660 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.818 |
0.058 |
-0.178 |
y |
0.058 |
6.501 |
-0.152 |
z |
-0.178 |
-0.152 |
6.725 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |