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 |
3966 |
3579 |
46.97 |
|
|
|
2 |
A |
3879 |
3501 |
41.31 |
|
|
|
3 |
A |
3840 |
3466 |
40.31 |
|
|
|
4 |
A |
3269 |
2951 |
38.80 |
|
|
|
5 |
A |
3259 |
2941 |
51.89 |
|
|
|
6 |
A |
3202 |
2890 |
37.93 |
|
|
|
7 |
A |
3189 |
2878 |
20.47 |
|
|
|
8 |
A |
3172 |
2863 |
51.00 |
|
|
|
9 |
A |
1970 |
1778 |
654.65 |
|
|
|
10 |
A |
1784 |
1611 |
192.54 |
|
|
|
11 |
A |
1668 |
1505 |
4.13 |
|
|
|
12 |
A |
1635 |
1476 |
4.07 |
|
|
|
13 |
A |
1622 |
1464 |
8.07 |
|
|
|
14 |
A |
1615 |
1458 |
33.82 |
|
|
|
15 |
A |
1564 |
1412 |
261.55 |
|
|
|
16 |
A |
1553 |
1402 |
52.60 |
|
|
|
17 |
A |
1494 |
1348 |
31.08 |
|
|
|
18 |
A |
1418 |
1280 |
3.85 |
|
|
|
19 |
A |
1304 |
1177 |
20.67 |
|
|
|
20 |
A |
1270 |
1146 |
3.27 |
|
|
|
21 |
A |
1225 |
1106 |
37.03 |
|
|
|
22 |
A |
1157 |
1044 |
12.52 |
|
|
|
23 |
A |
1062 |
959 |
2.97 |
|
|
|
24 |
A |
970 |
876 |
2.79 |
|
|
|
25 |
A |
890 |
803 |
10.69 |
|
|
|
26 |
A |
870 |
785 |
95.44 |
|
|
|
27 |
A |
644 |
581 |
60.58 |
|
|
|
28 |
A |
609 |
550 |
15.52 |
|
|
|
29 |
A |
574 |
518 |
129.73 |
|
|
|
30 |
A |
526 |
475 |
37.14 |
|
|
|
31 |
A |
409 |
369 |
169.24 |
|
|
|
32 |
A |
388 |
350 |
5.44 |
|
|
|
33 |
A |
291 |
262 |
2.22 |
|
|
|
34 |
A |
215 |
194 |
3.54 |
|
|
|
35 |
A |
113 |
102 |
7.19 |
|
|
|
36 |
A |
64 |
58 |
0.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 28339.4 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 25579.2 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 |
-0.365 |
-0.352 |
|
|
2 |
H |
0.126 |
0.102 |
|
|
3 |
H |
0.129 |
0.070 |
|
|
4 |
H |
0.133 |
0.098 |
|
|
5 |
C |
0.003 |
0.541 |
|
|
6 |
H |
0.111 |
-0.056 |
|
|
7 |
H |
0.131 |
-0.051 |
|
|
8 |
N |
-0.733 |
-0.903 |
|
|
9 |
H |
0.315 |
0.375 |
|
|
10 |
N |
-0.766 |
-1.027 |
|
|
11 |
H |
0.318 |
0.411 |
|
|
12 |
H |
0.300 |
0.401 |
|
|
13 |
C |
0.934 |
1.109 |
|
|
14 |
O |
-0.636 |
-0.718 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.272 |
2.944 |
-0.580 |
4.439 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.664 |
7.358 |
-1.690 |
y |
7.358 |
-35.106 |
-1.755 |
z |
-1.690 |
-1.755 |
-37.929 |
|
Traceless |
| x | y | z |
x |
-2.146 |
7.358 |
-1.690 |
y |
7.358 |
3.190 |
-1.755 |
z |
-1.690 |
-1.755 |
-1.045 |
|
Polar |
3z2-r2 | -2.089 |
x2-y2 | -3.557 |
xy | 7.358 |
xz | -1.690 |
yz | -1.755 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.984 |
-0.238 |
0.118 |
y |
-0.238 |
6.825 |
-0.096 |
z |
0.118 |
-0.096 |
4.747 |
<r2> (average value of r
2) Å
2
<r2> |
200.617 |
(<r2>)1/2 |
14.164 |