Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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' |
4186 |
3803 |
110.01 |
|
|
|
2 |
A' |
3360 |
3053 |
3.99 |
|
|
|
3 |
A' |
3329 |
3025 |
13.98 |
|
|
|
4 |
A' |
3316 |
3013 |
22.75 |
|
|
|
5 |
A' |
3308 |
3005 |
14.68 |
|
|
|
6 |
A' |
1786 |
1623 |
148.75 |
|
|
|
7 |
A' |
1774 |
1611 |
179.49 |
|
|
|
8 |
A' |
1666 |
1513 |
78.17 |
|
|
|
9 |
A' |
1575 |
1431 |
35.21 |
|
|
|
10 |
A' |
1496 |
1359 |
28.93 |
|
|
|
11 |
A' |
1414 |
1285 |
84.57 |
|
|
|
12 |
A' |
1337 |
1215 |
129.15 |
|
|
|
13 |
A' |
1333 |
1212 |
2.35 |
|
|
|
14 |
A' |
1203 |
1093 |
37.30 |
|
|
|
15 |
A' |
1170 |
1063 |
1.42 |
|
|
|
16 |
A' |
1157 |
1051 |
0.16 |
|
|
|
17 |
A' |
1083 |
984 |
21.42 |
|
|
|
18 |
A' |
909 |
826 |
44.02 |
|
|
|
19 |
A' |
729 |
662 |
0.01 |
|
|
|
20 |
A' |
567 |
515 |
0.15 |
|
|
|
21 |
A' |
445 |
404 |
11.04 |
|
|
|
22 |
A" |
1133 |
1029 |
0.05 |
|
|
|
23 |
A" |
1090 |
991 |
0.65 |
|
|
|
24 |
A" |
938 |
853 |
27.64 |
|
|
|
25 |
A" |
915 |
831 |
42.50 |
|
|
|
26 |
A" |
817 |
742 |
0.02 |
|
|
|
27 |
A" |
596 |
541 |
25.22 |
|
|
|
28 |
A" |
443 |
402 |
0.39 |
|
|
|
29 |
A" |
388 |
353 |
120.01 |
|
|
|
30 |
A" |
251 |
228 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21855.5 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 19857.9 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-1.289 |
|
|
|
2 |
C |
0.164 |
|
|
|
3 |
C |
0.181 |
|
|
|
4 |
C |
0.698 |
|
|
|
5 |
C |
0.161 |
|
|
|
6 |
C |
0.170 |
|
|
|
7 |
O |
-0.817 |
|
|
|
8 |
H |
0.126 |
|
|
|
9 |
H |
0.107 |
|
|
|
10 |
H |
0.129 |
|
|
|
11 |
H |
0.126 |
|
|
|
12 |
H |
0.244 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.386 |
2.264 |
0.000 |
2.654 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.013 |
-4.275 |
0.000 |
y |
-4.275 |
-44.127 |
0.000 |
z |
0.000 |
0.000 |
-43.764 |
|
Traceless |
| x | y | z |
x |
10.933 |
-4.275 |
0.000 |
y |
-4.275 |
-5.739 |
0.000 |
z |
0.000 |
0.000 |
-5.194 |
|
Polar |
3z2-r2 | -10.388 |
x2-y2 | 11.114 |
xy | -4.275 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.929 |
-0.165 |
0.000 |
y |
-0.165 |
11.336 |
0.000 |
z |
0.000 |
0.000 |
6.132 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |