Vibrational Frequencies calculated at B1B95/CEP-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' |
3519 |
3368 |
1.10 |
|
|
|
2 |
A' |
3139 |
3005 |
59.93 |
|
|
|
3 |
A' |
3083 |
2951 |
43.00 |
|
|
|
4 |
A' |
3058 |
2928 |
25.71 |
|
|
|
5 |
A' |
1678 |
1606 |
23.41 |
|
|
|
6 |
A' |
1495 |
1431 |
4.30 |
|
|
|
7 |
A' |
1476 |
1413 |
0.01 |
|
|
|
8 |
A' |
1404 |
1344 |
14.30 |
|
|
|
9 |
A' |
1360 |
1302 |
12.88 |
|
|
|
10 |
A' |
1153 |
1103 |
11.63 |
|
|
|
11 |
A' |
1082 |
1035 |
32.24 |
|
|
|
12 |
A' |
890 |
852 |
22.93 |
|
|
|
13 |
A' |
882 |
844 |
148.41 |
|
|
|
14 |
A' |
384 |
367 |
7.34 |
|
|
|
15 |
A" |
3614 |
3459 |
0.02 |
|
|
|
16 |
A" |
3146 |
3011 |
90.89 |
|
|
|
17 |
A" |
3117 |
2983 |
2.26 |
|
|
|
18 |
A" |
1487 |
1424 |
9.27 |
|
|
|
19 |
A" |
1376 |
1317 |
0.01 |
|
|
|
20 |
A" |
1246 |
1193 |
0.01 |
|
|
|
21 |
A" |
989 |
947 |
2.46 |
|
|
|
22 |
A" |
757 |
725 |
2.84 |
|
|
|
23 |
A" |
280 |
268 |
33.25 |
|
|
|
24 |
A" |
250 |
239 |
34.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20431.7 cm
-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 19557.3 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 B1B95/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.497 |
|
|
|
2 |
C |
-0.248 |
|
|
|
3 |
C |
-0.446 |
|
|
|
4 |
H |
0.145 |
|
|
|
5 |
H |
0.134 |
|
|
|
6 |
H |
0.134 |
|
|
|
7 |
H |
0.141 |
|
|
|
8 |
H |
0.141 |
|
|
|
9 |
H |
0.247 |
|
|
|
10 |
H |
0.247 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.191 |
-1.154 |
0.000 |
1.658 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.098 |
3.027 |
0.000 |
y |
3.027 |
-19.719 |
0.000 |
z |
0.000 |
0.000 |
-18.470 |
|
Traceless |
| x | y | z |
x |
-5.004 |
3.027 |
0.000 |
y |
3.027 |
1.565 |
0.000 |
z |
0.000 |
0.000 |
3.439 |
|
Polar |
3z2-r2 | 6.878 |
x2-y2 | -4.379 |
xy | 3.027 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.669 |
0.075 |
0.000 |
y |
0.075 |
4.157 |
0.000 |
z |
0.000 |
0.000 |
4.117 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |