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 |
A1 |
3394 |
3065 |
0.51 |
|
|
|
2 |
A1 |
3353 |
3027 |
24.61 |
|
|
|
3 |
A1 |
3214 |
2901 |
5.05 |
|
|
|
4 |
A1 |
1833 |
1655 |
289.46 |
|
|
|
5 |
A1 |
1670 |
1508 |
8.18 |
|
|
|
6 |
A1 |
1642 |
1483 |
4.37 |
|
|
|
7 |
A1 |
1583 |
1429 |
30.86 |
|
|
|
8 |
A1 |
1332 |
1203 |
4.70 |
|
|
|
9 |
A1 |
1249 |
1128 |
1.46 |
|
|
|
10 |
A1 |
929 |
839 |
58.95 |
|
|
|
11 |
A1 |
514 |
464 |
0.05 |
|
|
|
12 |
A1 |
261 |
235 |
8.66 |
|
|
|
13 |
A2 |
3288 |
2969 |
0.00 |
|
|
|
14 |
A2 |
1658 |
1497 |
0.00 |
|
|
|
15 |
A2 |
1279 |
1155 |
0.00 |
|
|
|
16 |
A2 |
750 |
678 |
0.00 |
|
|
|
17 |
A2 |
232 |
210 |
0.00 |
|
|
|
18 |
A2 |
133 |
120 |
0.00 |
|
|
|
19 |
B1 |
3288 |
2969 |
85.92 |
|
|
|
20 |
B1 |
1658 |
1497 |
18.36 |
|
|
|
21 |
B1 |
1281 |
1157 |
4.49 |
|
|
|
22 |
B1 |
966 |
872 |
165.41 |
|
|
|
23 |
B1 |
732 |
661 |
13.53 |
|
|
|
24 |
B1 |
247 |
223 |
0.93 |
|
|
|
25 |
B1 |
94 |
85 |
20.64 |
|
|
|
26 |
B2 |
3477 |
3140 |
11.38 |
|
|
|
27 |
B2 |
3353 |
3027 |
15.62 |
|
|
|
28 |
B2 |
3213 |
2901 |
49.46 |
|
|
|
29 |
B2 |
1667 |
1505 |
11.72 |
|
|
|
30 |
B2 |
1640 |
1481 |
48.45 |
|
|
|
31 |
B2 |
1486 |
1341 |
555.01 |
|
|
|
32 |
B2 |
1323 |
1194 |
21.99 |
|
|
|
33 |
B2 |
1153 |
1041 |
149.02 |
|
|
|
34 |
B2 |
1005 |
907 |
7.64 |
|
|
|
35 |
B2 |
602 |
543 |
0.08 |
|
|
|
36 |
B2 |
371 |
335 |
10.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27933.0 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 25220.7 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 HF/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.509 |
-0.950 |
|
|
2 |
C |
0.825 |
1.040 |
|
|
3 |
H |
0.169 |
0.256 |
|
|
4 |
H |
0.169 |
0.256 |
|
|
5 |
O |
-0.727 |
-0.645 |
|
|
6 |
O |
-0.727 |
-0.645 |
|
|
7 |
C |
-0.127 |
0.316 |
|
|
8 |
C |
-0.127 |
0.316 |
|
|
9 |
H |
0.197 |
0.044 |
|
|
10 |
H |
0.197 |
0.044 |
|
|
11 |
H |
0.165 |
-0.008 |
|
|
12 |
H |
0.165 |
-0.008 |
|
|
13 |
H |
0.165 |
-0.008 |
|
|
14 |
H |
0.165 |
-0.008 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.228 |
2.228 |
CHELPG |
0.000 |
0.000 |
2.250 |
2.250 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.699 |
0.000 |
0.000 |
y |
0.000 |
-23.674 |
0.000 |
z |
0.000 |
0.000 |
-40.803 |
|
Traceless |
| x | y | z |
x |
-6.461 |
0.000 |
0.000 |
y |
0.000 |
16.077 |
0.000 |
z |
0.000 |
0.000 |
-9.616 |
|
Polar |
3z2-r2 | -19.233 |
x2-y2 | -15.025 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.407 |
0.000 |
0.000 |
y |
0.000 |
7.977 |
0.000 |
z |
0.000 |
0.000 |
7.327 |
<r2> (average value of r
2) Å
2
<r2> |
191.482 |
(<r2>)1/2 |
13.838 |