Vibrational Frequencies calculated at B1B95/6-31G*
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 |
3309 |
3142 |
1.28 |
|
|
|
2 |
A |
3302 |
3134 |
8.39 |
|
|
|
3 |
A |
3289 |
3122 |
5.21 |
|
|
|
4 |
A |
3279 |
3112 |
1.86 |
|
|
|
5 |
A |
3185 |
3024 |
11.59 |
|
|
|
6 |
A |
3154 |
2994 |
20.36 |
|
|
|
7 |
A |
3078 |
2922 |
59.30 |
|
|
|
8 |
A |
1601 |
1520 |
0.92 |
|
|
|
9 |
A |
1579 |
1499 |
45.48 |
|
|
|
10 |
A |
1545 |
1467 |
6.62 |
|
|
|
11 |
A |
1519 |
1442 |
11.89 |
|
|
|
12 |
A |
1480 |
1405 |
5.80 |
|
|
|
13 |
A |
1468 |
1394 |
14.13 |
|
|
|
14 |
A |
1449 |
1375 |
0.19 |
|
|
|
15 |
A |
1356 |
1287 |
40.91 |
|
|
|
16 |
A |
1303 |
1237 |
0.31 |
|
|
|
17 |
A |
1157 |
1098 |
6.51 |
|
|
|
18 |
A |
1125 |
1068 |
24.57 |
|
|
|
19 |
A |
1120 |
1063 |
9.33 |
|
|
|
20 |
A |
1103 |
1047 |
0.05 |
|
|
|
21 |
A |
1080 |
1025 |
6.89 |
|
|
|
22 |
A |
996 |
945 |
7.44 |
|
|
|
23 |
A |
881 |
837 |
0.00 |
|
|
|
24 |
A |
875 |
831 |
0.08 |
|
|
|
25 |
A |
818 |
776 |
0.30 |
|
|
|
26 |
A |
737 |
700 |
90.52 |
|
|
|
27 |
A |
684 |
649 |
4.94 |
|
|
|
28 |
A |
684 |
649 |
0.04 |
|
|
|
29 |
A |
628 |
597 |
0.00 |
|
|
|
30 |
A |
623 |
591 |
7.03 |
|
|
|
31 |
A |
354 |
336 |
0.46 |
|
|
|
32 |
A |
192 |
182 |
3.65 |
|
|
|
33 |
A |
85 |
81 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24519.1 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 23276.0 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.350 |
|
|
|
2 |
H |
0.185 |
|
|
|
3 |
H |
0.185 |
|
|
|
4 |
H |
0.187 |
|
|
|
5 |
C |
-0.222 |
|
|
|
6 |
H |
0.147 |
|
|
|
7 |
C |
-0.222 |
|
|
|
8 |
H |
0.147 |
|
|
|
9 |
C |
0.018 |
|
|
|
10 |
H |
0.159 |
|
|
|
11 |
C |
0.018 |
|
|
|
12 |
H |
0.159 |
|
|
|
13 |
N |
-0.411 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.112 |
0.000 |
0.008 |
2.112 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.021 |
0.000 |
-0.084 |
y |
0.000 |
-32.486 |
0.000 |
z |
-0.084 |
0.000 |
-38.938 |
|
Traceless |
| x | y | z |
x |
4.691 |
0.000 |
-0.084 |
y |
0.000 |
2.494 |
0.000 |
z |
-0.084 |
0.000 |
-7.185 |
|
Polar |
3z2-r2 | -14.370 |
x2-y2 | 1.465 |
xy | 0.000 |
xz | -0.084 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.301 |
-0.000 |
0.015 |
y |
-0.000 |
8.880 |
0.000 |
z |
0.015 |
0.000 |
4.121 |
<r2> (average value of r
2) Å
2
<r2> |
141.831 |
(<r2>)1/2 |
11.909 |