Vibrational Frequencies calculated at B1B95/3-21G
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 |
3618 |
3462 |
32.41 |
|
|
|
2 |
A |
3182 |
3044 |
9.48 |
|
|
|
3 |
A |
3169 |
3032 |
14.21 |
|
|
|
4 |
A |
3126 |
2991 |
33.49 |
|
|
|
5 |
A |
3106 |
2971 |
11.03 |
|
|
|
6 |
A |
3089 |
2955 |
7.79 |
|
|
|
7 |
A |
3045 |
2914 |
52.86 |
|
|
|
8 |
A |
1809 |
1731 |
318.00 |
|
|
|
9 |
A |
1572 |
1504 |
2.68 |
|
|
|
10 |
A |
1538 |
1471 |
8.09 |
|
|
|
11 |
A |
1512 |
1447 |
8.20 |
|
|
|
12 |
A |
1453 |
1390 |
21.89 |
|
|
|
13 |
A |
1384 |
1324 |
4.58 |
|
|
|
14 |
A |
1367 |
1308 |
6.58 |
|
|
|
15 |
A |
1332 |
1274 |
1.47 |
|
|
|
16 |
A |
1289 |
1233 |
32.69 |
|
|
|
17 |
A |
1248 |
1194 |
105.20 |
|
|
|
18 |
A |
1227 |
1174 |
9.95 |
|
|
|
19 |
A |
1208 |
1155 |
4.55 |
|
|
|
20 |
A |
1115 |
1067 |
1.89 |
|
|
|
21 |
A |
1076 |
1029 |
13.98 |
|
|
|
22 |
A |
1009 |
965 |
18.94 |
|
|
|
23 |
A |
931 |
891 |
1.04 |
|
|
|
24 |
A |
921 |
881 |
3.27 |
|
|
|
25 |
A |
900 |
861 |
3.71 |
|
|
|
26 |
A |
813 |
778 |
8.19 |
|
|
|
27 |
A |
691 |
661 |
31.68 |
|
|
|
28 |
A |
667 |
638 |
54.66 |
|
|
|
29 |
A |
591 |
565 |
55.85 |
|
|
|
30 |
A |
514 |
492 |
36.48 |
|
|
|
31 |
A |
460 |
440 |
8.02 |
|
|
|
32 |
A |
214 |
205 |
1.64 |
|
|
|
33 |
A |
157 |
150 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24665.4 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 23597.4 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 B1B95/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.705 |
|
|
|
2 |
C |
0.662 |
|
|
|
3 |
C |
-0.519 |
|
|
|
4 |
C |
-0.445 |
|
|
|
5 |
C |
-0.217 |
|
|
|
6 |
O |
-0.510 |
|
|
|
7 |
H |
0.333 |
|
|
|
8 |
H |
0.246 |
|
|
|
9 |
H |
0.247 |
|
|
|
10 |
H |
0.223 |
|
|
|
11 |
H |
0.236 |
|
|
|
12 |
H |
0.221 |
|
|
|
13 |
H |
0.228 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.788 |
-0.756 |
0.287 |
3.873 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.710 |
-0.190 |
0.277 |
y |
-0.190 |
-30.997 |
0.163 |
z |
0.277 |
0.163 |
-35.306 |
|
Traceless |
| x | y | z |
x |
-9.559 |
-0.190 |
0.277 |
y |
-0.190 |
8.011 |
0.163 |
z |
0.277 |
0.163 |
1.548 |
|
Polar |
3z2-r2 | 3.095 |
x2-y2 | -11.713 |
xy | -0.190 |
xz | 0.277 |
yz | 0.163 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.904 |
0.452 |
-0.170 |
y |
0.452 |
6.737 |
0.078 |
z |
-0.170 |
0.078 |
4.922 |
<r2> (average value of r
2) Å
2
<r2> |
146.480 |
(<r2>)1/2 |
12.103 |