Vibrational Frequencies calculated at HF/STO-3G
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 |
4145 |
3384 |
1.71 |
|
|
|
2 |
A |
4018 |
3281 |
1.14 |
|
|
|
3 |
A |
3948 |
3224 |
5.52 |
|
|
|
4 |
A |
3762 |
3072 |
0.64 |
|
|
|
5 |
A |
3754 |
3066 |
1.02 |
|
|
|
6 |
A |
3714 |
3033 |
2.08 |
|
|
|
7 |
A |
3584 |
2926 |
7.75 |
|
|
|
8 |
A |
3573 |
2917 |
0.98 |
|
|
|
9 |
A |
2132 |
1741 |
140.10 |
|
|
|
10 |
A |
1946 |
1589 |
24.21 |
|
|
|
11 |
A |
1841 |
1503 |
1.26 |
|
|
|
12 |
A |
1825 |
1490 |
1.49 |
|
|
|
13 |
A |
1818 |
1485 |
2.14 |
|
|
|
14 |
A |
1745 |
1425 |
10.91 |
|
|
|
15 |
A |
1721 |
1405 |
4.36 |
|
|
|
16 |
A |
1624 |
1326 |
21.15 |
|
|
|
17 |
A |
1568 |
1280 |
187.54 |
|
|
|
18 |
A |
1511 |
1234 |
8.87 |
|
|
|
19 |
A |
1391 |
1136 |
5.75 |
|
|
|
20 |
A |
1350 |
1102 |
19.11 |
|
|
|
21 |
A |
1306 |
1067 |
34.75 |
|
|
|
22 |
A |
1257 |
1026 |
6.75 |
|
|
|
23 |
A |
1116 |
911 |
3.03 |
|
|
|
24 |
A |
1040 |
849 |
4.45 |
|
|
|
25 |
A |
940 |
768 |
28.45 |
|
|
|
26 |
A |
906 |
739 |
185.53 |
|
|
|
27 |
A |
862 |
704 |
56.88 |
|
|
|
28 |
A |
699 |
571 |
82.15 |
|
|
|
29 |
A |
582 |
475 |
11.41 |
|
|
|
30 |
A |
513 |
419 |
13.23 |
|
|
|
31 |
A |
378 |
309 |
9.60 |
|
|
|
32 |
A |
372 |
303 |
39.79 |
|
|
|
33 |
A |
252 |
206 |
0.53 |
|
|
|
34 |
A |
217 |
177 |
2.16 |
|
|
|
35 |
A |
114 |
93 |
4.07 |
|
|
|
36 |
A |
60 |
49 |
0.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 30792.0 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 25141.6 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.179 |
|
|
|
2 |
H |
0.061 |
|
|
|
3 |
H |
0.065 |
|
|
|
4 |
H |
0.069 |
|
|
|
5 |
C |
-0.007 |
|
|
|
6 |
H |
0.073 |
|
|
|
7 |
H |
0.056 |
|
|
|
8 |
N |
-0.352 |
|
|
|
9 |
H |
0.172 |
|
|
|
10 |
N |
-0.408 |
|
|
|
11 |
H |
0.180 |
|
|
|
12 |
H |
0.179 |
|
|
|
13 |
C |
0.372 |
|
|
|
14 |
O |
-0.283 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.334 |
1.085 |
-0.522 |
1.796 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.647 |
4.274 |
-2.840 |
y |
4.274 |
-34.092 |
-2.176 |
z |
-2.840 |
-2.176 |
-34.601 |
|
Traceless |
| x | y | z |
x |
-0.300 |
4.274 |
-2.840 |
y |
4.274 |
0.531 |
-2.176 |
z |
-2.840 |
-2.176 |
-0.231 |
|
Polar |
3z2-r2 | -0.462 |
x2-y2 | -0.555 |
xy | 4.274 |
xz | -2.840 |
yz | -2.176 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.933 |
-0.254 |
0.229 |
y |
-0.254 |
4.184 |
-0.239 |
z |
0.229 |
-0.239 |
2.333 |
<r2> (average value of r
2) Å
2
<r2> |
204.403 |
(<r2>)1/2 |
14.297 |