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 |
4043 |
3650 |
42.34 |
|
|
|
2 |
A |
3982 |
3595 |
119.05 |
|
|
|
3 |
A |
3281 |
2963 |
55.47 |
|
|
|
4 |
A |
3258 |
2941 |
65.16 |
|
|
|
5 |
A |
3233 |
2919 |
47.23 |
|
|
|
6 |
A |
3199 |
2888 |
49.29 |
|
|
|
7 |
A |
3185 |
2876 |
28.11 |
|
|
|
8 |
A |
3172 |
2864 |
64.27 |
|
|
|
9 |
A |
1690 |
1526 |
2.04 |
|
|
|
10 |
A |
1678 |
1515 |
0.71 |
|
|
|
11 |
A |
1633 |
1475 |
5.99 |
|
|
|
12 |
A |
1583 |
1430 |
6.70 |
|
|
|
13 |
A |
1568 |
1416 |
80.18 |
|
|
|
14 |
A |
1539 |
1390 |
1.98 |
|
|
|
15 |
A |
1513 |
1367 |
22.65 |
|
|
|
16 |
A |
1428 |
1289 |
17.65 |
|
|
|
17 |
A |
1385 |
1250 |
2.91 |
|
|
|
18 |
A |
1332 |
1203 |
5.80 |
|
|
|
19 |
A |
1295 |
1169 |
117.74 |
|
|
|
20 |
A |
1245 |
1124 |
19.36 |
|
|
|
21 |
A |
1178 |
1063 |
5.31 |
|
|
|
22 |
A |
1160 |
1047 |
145.03 |
|
|
|
23 |
A |
1029 |
929 |
4.87 |
|
|
|
24 |
A |
1006 |
908 |
5.98 |
|
|
|
25 |
A |
984 |
888 |
25.14 |
|
|
|
26 |
A |
879 |
793 |
13.18 |
|
|
|
27 |
A |
599 |
541 |
279.58 |
|
|
|
28 |
A |
551 |
498 |
5.74 |
|
|
|
29 |
A |
411 |
371 |
9.03 |
|
|
|
30 |
A |
351 |
317 |
43.90 |
|
|
|
31 |
A |
309 |
279 |
119.55 |
|
|
|
32 |
A |
215 |
194 |
7.31 |
|
|
|
33 |
A |
117 |
105 |
1.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27014.0 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 24390.9 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.354 |
|
|
|
2 |
C |
0.028 |
|
|
|
3 |
C |
0.058 |
|
|
|
4 |
H |
0.193 |
|
|
|
5 |
H |
0.157 |
|
|
|
6 |
O |
-0.787 |
|
|
|
7 |
O |
-0.779 |
|
|
|
8 |
H |
0.416 |
|
|
|
9 |
H |
0.449 |
|
|
|
10 |
H |
0.159 |
|
|
|
11 |
H |
0.154 |
|
|
|
12 |
H |
0.134 |
|
|
|
13 |
H |
0.172 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.998 |
2.001 |
1.216 |
4.633 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.997 |
-5.363 |
0.261 |
y |
-5.363 |
-30.239 |
-0.948 |
z |
0.261 |
-0.948 |
-32.003 |
|
Traceless |
| x | y | z |
x |
0.125 |
-5.363 |
0.261 |
y |
-5.363 |
1.261 |
-0.948 |
z |
0.261 |
-0.948 |
-1.385 |
|
Polar |
3z2-r2 | -2.770 |
x2-y2 | -0.757 |
xy | -5.363 |
xz | 0.261 |
yz | -0.948 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.710 |
-0.274 |
0.089 |
y |
-0.274 |
5.675 |
0.114 |
z |
0.089 |
0.114 |
4.704 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |