Vibrational Frequencies calculated at HF/6-311G*
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' |
3732 |
3375 |
1.59 |
|
|
|
2 |
A' |
3274 |
2961 |
100.29 |
|
|
|
3 |
A' |
3238 |
2928 |
33.45 |
|
|
|
4 |
A' |
3220 |
2912 |
48.49 |
|
|
|
5 |
A' |
3199 |
2893 |
55.54 |
|
|
|
6 |
A' |
3138 |
2838 |
106.45 |
|
|
|
7 |
A' |
1851 |
1674 |
37.33 |
|
|
|
8 |
A' |
1645 |
1488 |
3.07 |
|
|
|
9 |
A' |
1611 |
1457 |
1.70 |
|
|
|
10 |
A' |
1522 |
1377 |
26.77 |
|
|
|
11 |
A' |
1428 |
1292 |
2.63 |
|
|
|
12 |
A' |
1353 |
1223 |
3.13 |
|
|
|
13 |
A' |
1270 |
1149 |
16.20 |
|
|
|
14 |
A' |
1165 |
1053 |
7.80 |
|
|
|
15 |
A' |
1028 |
930 |
15.96 |
|
|
|
16 |
A' |
973 |
880 |
110.94 |
|
|
|
17 |
A' |
955 |
864 |
7.31 |
|
|
|
18 |
A' |
883 |
799 |
22.79 |
|
|
|
19 |
A' |
729 |
659 |
0.61 |
|
|
|
20 |
A' |
432 |
390 |
5.27 |
|
|
|
21 |
A' |
163 |
148 |
1.42 |
|
|
|
22 |
A" |
3803 |
3440 |
0.03 |
|
|
|
23 |
A" |
3243 |
2933 |
22.15 |
|
|
|
24 |
A" |
3195 |
2890 |
103.90 |
|
|
|
25 |
A" |
1608 |
1454 |
1.43 |
|
|
|
26 |
A" |
1482 |
1340 |
0.77 |
|
|
|
27 |
A" |
1399 |
1266 |
0.33 |
|
|
|
28 |
A" |
1386 |
1253 |
0.31 |
|
|
|
29 |
A" |
1336 |
1209 |
0.27 |
|
|
|
30 |
A" |
1279 |
1157 |
0.54 |
|
|
|
31 |
A" |
1123 |
1015 |
0.30 |
|
|
|
32 |
A" |
1004 |
908 |
0.31 |
|
|
|
33 |
A" |
989 |
894 |
3.03 |
|
|
|
34 |
A" |
829 |
750 |
0.23 |
|
|
|
35 |
A" |
420 |
379 |
11.68 |
|
|
|
36 |
A" |
310 |
281 |
37.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 30106.7 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 27228.5 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 HF/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.838 |
-0.987 |
|
-0.963 |
2 |
H |
0.329 |
0.347 |
|
0.339 |
3 |
H |
0.329 |
0.347 |
|
0.339 |
4 |
C |
-0.404 |
-0.229 |
|
-0.296 |
5 |
H |
0.208 |
0.060 |
|
0.082 |
6 |
H |
0.208 |
0.040 |
|
0.063 |
7 |
C |
-0.404 |
-0.229 |
|
-0.296 |
8 |
H |
0.208 |
0.060 |
|
0.082 |
9 |
H |
0.208 |
0.040 |
|
0.063 |
10 |
C |
-0.054 |
0.566 |
|
0.584 |
11 |
H |
0.187 |
-0.117 |
|
-0.113 |
12 |
C |
-0.402 |
0.133 |
|
0.122 |
13 |
H |
0.204 |
-0.024 |
|
-0.008 |
14 |
H |
0.223 |
-0.009 |
|
0.001 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.349 |
1.327 |
0.000 |
1.372 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.340 |
1.315 |
0.000 |
1.358 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.091 |
-2.341 |
0.000 |
y |
-2.341 |
-30.904 |
0.000 |
z |
0.000 |
0.000 |
-31.734 |
|
Traceless |
| x | y | z |
x |
-1.772 |
-2.341 |
0.000 |
y |
-2.341 |
1.508 |
0.000 |
z |
0.000 |
0.000 |
0.264 |
|
Polar |
3z2-r2 | 0.528 |
x2-y2 | -2.187 |
xy | -2.341 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.015 |
-0.493 |
0.000 |
y |
-0.493 |
7.022 |
0.000 |
z |
0.000 |
0.000 |
7.203 |
<r2> (average value of r
2) Å
2
<r2> |
113.557 |
(<r2>)1/2 |
10.656 |