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 |
3731 |
3542 |
32.89 |
|
|
|
2 |
A |
3684 |
3497 |
39.23 |
|
|
|
3 |
A |
3613 |
3430 |
20.81 |
|
|
|
4 |
A |
3182 |
3020 |
14.83 |
|
|
|
5 |
A |
3106 |
2949 |
38.30 |
|
|
|
6 |
A |
3051 |
2896 |
47.04 |
|
|
|
7 |
A |
1863 |
1769 |
454.13 |
|
|
|
8 |
A |
1667 |
1582 |
148.31 |
|
|
|
9 |
A |
1552 |
1474 |
39.90 |
|
|
|
10 |
A |
1519 |
1442 |
12.55 |
|
|
|
11 |
A |
1517 |
1440 |
78.47 |
|
|
|
12 |
A |
1475 |
1400 |
42.67 |
|
|
|
13 |
A |
1431 |
1359 |
100.76 |
|
|
|
14 |
A |
1227 |
1165 |
5.62 |
|
|
|
15 |
A |
1169 |
1110 |
16.43 |
|
|
|
16 |
A |
1157 |
1099 |
14.44 |
|
|
|
17 |
A |
1097 |
1042 |
27.28 |
|
|
|
18 |
A |
912 |
866 |
4.29 |
|
|
|
19 |
A |
786 |
746 |
75.99 |
|
|
|
20 |
A |
611 |
580 |
44.51 |
|
|
|
21 |
A |
574 |
545 |
163.48 |
|
|
|
22 |
A |
542 |
514 |
15.32 |
|
|
|
23 |
A |
494 |
469 |
35.81 |
|
|
|
24 |
A |
400 |
380 |
125.95 |
|
|
|
25 |
A |
280 |
266 |
2.98 |
|
|
|
26 |
A |
163 |
155 |
3.58 |
|
|
|
27 |
A |
112 |
106 |
6.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20457.5 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 19420.3 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 |
-0.357 |
|
|
|
2 |
H |
0.168 |
|
|
|
3 |
H |
0.185 |
|
|
|
4 |
H |
0.187 |
|
|
|
5 |
H |
0.355 |
|
|
|
6 |
N |
-0.618 |
|
|
|
7 |
C |
0.699 |
|
|
|
8 |
H |
0.338 |
|
|
|
9 |
H |
0.357 |
|
|
|
10 |
N |
-0.784 |
|
|
|
11 |
O |
-0.530 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.394 |
1.894 |
-0.657 |
3.942 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.789 |
5.205 |
-0.941 |
y |
5.205 |
-25.755 |
-2.157 |
z |
-0.941 |
-2.157 |
-31.157 |
|
Traceless |
| x | y | z |
x |
-2.333 |
5.205 |
-0.941 |
y |
5.205 |
5.218 |
-2.157 |
z |
-0.941 |
-2.157 |
-2.885 |
|
Polar |
3z2-r2 | -5.770 |
x2-y2 | -5.034 |
xy | 5.205 |
xz | -0.941 |
yz | -2.157 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.822 |
-0.124 |
0.169 |
y |
-0.124 |
5.834 |
-0.084 |
z |
0.169 |
-0.084 |
3.439 |
<r2> (average value of r
2) Å
2
<r2> |
117.541 |
(<r2>)1/2 |
10.842 |