Vibrational Frequencies calculated at PBE1PBE/3-21G
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' |
3168 |
3042 |
8.98 |
|
|
|
2 |
A' |
3111 |
2988 |
4.69 |
|
|
|
3 |
A' |
3089 |
2966 |
6.91 |
|
|
|
4 |
A' |
1571 |
1509 |
8.77 |
|
|
|
5 |
A' |
1559 |
1498 |
6.39 |
|
|
|
6 |
A' |
1484 |
1425 |
189.60 |
|
|
|
7 |
A' |
1461 |
1404 |
15.47 |
|
|
|
8 |
A' |
1394 |
1339 |
1.98 |
|
|
|
9 |
A' |
1168 |
1121 |
105.24 |
|
|
|
10 |
A' |
1140 |
1095 |
143.18 |
|
|
|
11 |
A' |
1032 |
991 |
59.78 |
|
|
|
12 |
A' |
925 |
888 |
58.20 |
|
|
|
13 |
A' |
849 |
816 |
101.12 |
|
|
|
14 |
A' |
675 |
649 |
2.53 |
|
|
|
15 |
A' |
521 |
500 |
1.13 |
|
|
|
16 |
A' |
374 |
359 |
3.71 |
|
|
|
17 |
A' |
222 |
213 |
0.31 |
|
|
|
18 |
A" |
3186 |
3059 |
19.64 |
|
|
|
19 |
A" |
3159 |
3034 |
1.80 |
|
|
|
20 |
A" |
1547 |
1486 |
10.69 |
|
|
|
21 |
A" |
1308 |
1257 |
0.15 |
|
|
|
22 |
A" |
1185 |
1138 |
5.52 |
|
|
|
23 |
A" |
860 |
826 |
2.75 |
|
|
|
24 |
A" |
688 |
660 |
15.73 |
|
|
|
25 |
A" |
250 |
240 |
0.50 |
|
|
|
26 |
A" |
130 |
125 |
1.82 |
|
|
|
27 |
A" |
85 |
81 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18070.1 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 17354.5 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 PBE1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.527 |
|
|
|
2 |
O |
-0.321 |
|
|
|
3 |
O |
-0.270 |
|
|
|
4 |
O |
-0.287 |
|
|
|
5 |
C |
-0.216 |
|
|
|
6 |
C |
-0.665 |
|
|
|
7 |
H |
0.252 |
|
|
|
8 |
H |
0.252 |
|
|
|
9 |
H |
0.234 |
|
|
|
10 |
H |
0.246 |
|
|
|
11 |
H |
0.246 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.240 |
0.078 |
0.000 |
3.241 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.606 |
-0.395 |
0.000 |
y |
-0.395 |
-37.597 |
0.000 |
z |
0.000 |
0.000 |
-33.031 |
|
Traceless |
| x | y | z |
x |
0.708 |
-0.395 |
0.000 |
y |
-0.395 |
-3.778 |
0.000 |
z |
0.000 |
0.000 |
3.071 |
|
Polar |
3z2-r2 | 6.141 |
x2-y2 | 2.991 |
xy | -0.395 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.903 |
-0.164 |
0.000 |
y |
-0.164 |
5.617 |
0.000 |
z |
0.000 |
0.000 |
3.514 |
<r2> (average value of r
2) Å
2
<r2> |
182.287 |
(<r2>)1/2 |
13.501 |