Vibrational Frequencies calculated at B3LYP/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' |
3447 |
3310 |
4.04 |
|
|
|
2 |
A' |
3142 |
3017 |
58.89 |
|
|
|
3 |
A' |
3111 |
2987 |
23.28 |
|
|
|
4 |
A' |
3083 |
2961 |
38.16 |
|
|
|
5 |
A' |
3068 |
2946 |
19.69 |
|
|
|
6 |
A' |
2968 |
2850 |
103.90 |
|
|
|
7 |
A' |
1691 |
1624 |
19.97 |
|
|
|
8 |
A' |
1531 |
1470 |
3.17 |
|
|
|
9 |
A' |
1505 |
1445 |
1.62 |
|
|
|
10 |
A' |
1401 |
1345 |
27.12 |
|
|
|
11 |
A' |
1309 |
1257 |
2.66 |
|
|
|
12 |
A' |
1254 |
1204 |
1.09 |
|
|
|
13 |
A' |
1170 |
1124 |
8.66 |
|
|
|
14 |
A' |
1093 |
1049 |
8.71 |
|
|
|
15 |
A' |
973 |
934 |
11.00 |
|
|
|
16 |
A' |
893 |
858 |
9.83 |
|
|
|
17 |
A' |
878 |
844 |
102.98 |
|
|
|
18 |
A' |
826 |
794 |
20.93 |
|
|
|
19 |
A' |
677 |
650 |
0.77 |
|
|
|
20 |
A' |
406 |
390 |
5.16 |
|
|
|
21 |
A' |
150 |
144 |
1.53 |
|
|
|
22 |
A" |
3532 |
3391 |
0.82 |
|
|
|
23 |
A" |
3116 |
2993 |
9.16 |
|
|
|
24 |
A" |
3064 |
2942 |
74.44 |
|
|
|
25 |
A" |
1498 |
1438 |
0.83 |
|
|
|
26 |
A" |
1362 |
1308 |
0.53 |
|
|
|
27 |
A" |
1290 |
1239 |
0.22 |
|
|
|
28 |
A" |
1277 |
1226 |
0.26 |
|
|
|
29 |
A" |
1238 |
1188 |
0.27 |
|
|
|
30 |
A" |
1182 |
1135 |
0.91 |
|
|
|
31 |
A" |
1044 |
1002 |
0.36 |
|
|
|
32 |
A" |
949 |
912 |
0.46 |
|
|
|
33 |
A" |
925 |
889 |
1.80 |
|
|
|
34 |
A" |
774 |
743 |
0.83 |
|
|
|
35 |
A" |
392 |
377 |
11.19 |
|
|
|
36 |
A" |
283 |
272 |
34.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 28250.5 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 27128.9 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.719 |
-0.901 |
|
-0.879 |
2 |
H |
0.293 |
0.325 |
|
0.318 |
3 |
H |
0.293 |
0.325 |
|
0.318 |
4 |
C |
-0.263 |
-0.205 |
|
-0.271 |
5 |
H |
0.135 |
0.057 |
|
0.078 |
6 |
H |
0.130 |
0.042 |
|
0.064 |
7 |
C |
-0.263 |
-0.205 |
|
-0.271 |
8 |
H |
0.135 |
0.057 |
|
0.078 |
9 |
H |
0.130 |
0.042 |
|
0.064 |
10 |
C |
0.006 |
0.477 |
|
0.489 |
11 |
H |
0.105 |
-0.099 |
|
-0.093 |
12 |
C |
-0.264 |
0.096 |
|
0.092 |
13 |
H |
0.131 |
-0.013 |
|
-0.000 |
14 |
H |
0.153 |
0.004 |
|
0.012 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.293 |
1.276 |
0.000 |
1.309 |
CHELPG |
0.277 |
1.269 |
0.000 |
1.299 |
AIM |
|
|
|
|
ESP |
0.286 |
1.273 |
0.000 |
1.305 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.568 |
-2.401 |
0.000 |
y |
-2.401 |
-30.218 |
0.000 |
z |
0.000 |
0.000 |
-31.221 |
|
Traceless |
| x | y | z |
x |
-1.849 |
-2.401 |
0.000 |
y |
-2.401 |
1.676 |
0.000 |
z |
0.000 |
0.000 |
0.172 |
|
Polar |
3z2-r2 | 0.345 |
x2-y2 | -2.350 |
xy | -2.401 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.119 |
-0.561 |
0.000 |
y |
-0.561 |
6.853 |
0.000 |
z |
0.000 |
0.000 |
7.050 |
<r2> (average value of r
2) Å
2
<r2> |
114.411 |
(<r2>)1/2 |
10.696 |