Vibrational Frequencies calculated at HF/aug-cc-pVDZ
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' |
3418 |
3113 |
1.30 |
56.27 |
0.68 |
0.81 |
2 |
A' |
3351 |
3051 |
3.89 |
102.09 |
0.23 |
0.37 |
3 |
A' |
3315 |
3019 |
1.76 |
52.86 |
0.10 |
0.18 |
4 |
A' |
1900 |
1730 |
180.70 |
75.26 |
0.44 |
0.61 |
5 |
A' |
1827 |
1664 |
10.16 |
158.69 |
0.17 |
0.28 |
6 |
A' |
1524 |
1388 |
18.00 |
29.84 |
0.34 |
0.51 |
7 |
A' |
1386 |
1262 |
0.77 |
12.47 |
0.20 |
0.34 |
8 |
A' |
1267 |
1153 |
67.73 |
37.39 |
0.48 |
0.65 |
9 |
A' |
978 |
890 |
19.21 |
1.37 |
0.71 |
0.83 |
10 |
A' |
661 |
602 |
3.98 |
7.18 |
0.11 |
0.20 |
11 |
A' |
381 |
347 |
2.11 |
0.43 |
0.60 |
0.75 |
12 |
A" |
1124 |
1024 |
33.30 |
8.30 |
0.75 |
0.86 |
13 |
A" |
1076 |
979 |
36.33 |
1.47 |
0.75 |
0.86 |
14 |
A" |
743 |
677 |
2.97 |
1.68 |
0.75 |
0.86 |
15 |
A" |
189 |
172 |
0.01 |
0.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11569.4 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 10535.1 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.457 |
|
|
|
2 |
C |
0.884 |
|
|
|
3 |
N |
-0.106 |
|
|
|
4 |
O |
-0.603 |
|
|
|
5 |
H |
-0.192 |
|
|
|
6 |
H |
-0.218 |
|
|
|
7 |
H |
-0.221 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.461 |
2.855 |
0.000 |
3.207 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.681 |
-0.180 |
0.000 |
y |
-0.180 |
-23.639 |
0.000 |
z |
0.000 |
0.000 |
-24.279 |
|
Traceless |
| x | y | z |
x |
1.278 |
-0.180 |
0.000 |
y |
-0.180 |
-0.159 |
0.000 |
z |
0.000 |
0.000 |
-1.119 |
|
Polar |
3z2-r2 | -2.237 |
x2-y2 | 0.958 |
xy | -0.180 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.157 |
2.121 |
0.000 |
y |
2.121 |
6.342 |
0.000 |
z |
0.000 |
0.000 |
3.767 |
<r2> (average value of r
2) Å
2
<r2> |
75.246 |
(<r2>)1/2 |
8.674 |