Vibrational Frequencies calculated at HF/CEP-121G*
| 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' |
3755 |
3392 |
0.54 |
|
|
|
| 2 |
A' |
3262 |
2947 |
84.03 |
|
|
|
| 3 |
A' |
3221 |
2910 |
86.51 |
|
|
|
| 4 |
A' |
3122 |
2821 |
186.72 |
|
|
|
| 5 |
A' |
1647 |
1488 |
1.65 |
|
|
|
| 6 |
A' |
1633 |
1476 |
7.90 |
|
|
|
| 7 |
A' |
1604 |
1449 |
1.61 |
|
|
|
| 8 |
A' |
1378 |
1245 |
1.25 |
|
|
|
| 9 |
A' |
1300 |
1174 |
22.27 |
|
|
|
| 10 |
A' |
999 |
902 |
7.30 |
|
|
|
| 11 |
A' |
868 |
784 |
128.20 |
|
|
|
| 12 |
A' |
413 |
373 |
5.33 |
|
|
|
| 13 |
A' |
288 |
260 |
3.32 |
|
|
|
| 14 |
A" |
3260 |
2945 |
45.33 |
|
|
|
| 15 |
A" |
3217 |
2906 |
49.38 |
|
|
|
| 16 |
A" |
3113 |
2812 |
50.76 |
|
|
|
| 17 |
A" |
1653 |
1494 |
19.96 |
|
|
|
| 18 |
A" |
1622 |
1465 |
0.04 |
|
|
|
| 19 |
A" |
1616 |
1460 |
12.21 |
|
|
|
| 20 |
A" |
1570 |
1418 |
4.72 |
|
|
|
| 21 |
A" |
1261 |
1140 |
41.60 |
|
|
|
| 22 |
A" |
1183 |
1069 |
0.33 |
|
|
|
| 23 |
A" |
1116 |
1008 |
8.00 |
|
|
|
| 24 |
A" |
235 |
213 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21667.7 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 19574.6 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/CEP-121G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.456 |
|
|
|
| 2 |
H |
0.302 |
|
|
|
| 3 |
C |
-0.384 |
|
|
|
| 4 |
C |
-0.384 |
|
|
|
| 5 |
H |
0.132 |
|
|
|
| 6 |
H |
0.132 |
|
|
|
| 7 |
H |
0.160 |
|
|
|
| 8 |
H |
0.160 |
|
|
|
| 9 |
H |
0.170 |
|
|
|
| 10 |
H |
0.170 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.093 |
-0.503 |
0.000 |
1.203 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.806 |
-2.290 |
0.000 |
| y |
-2.290 |
-21.510 |
0.000 |
| z |
0.000 |
0.000 |
-19.685 |
|
| Traceless |
| | x | y | z |
| x |
-0.209 |
-2.290 |
0.000 |
| y |
-2.290 |
-1.265 |
0.000 |
| z |
0.000 |
0.000 |
1.473 |
|
| Polar |
| 3z2-r2 | 2.947 |
| x2-y2 | 0.704 |
| xy | -2.290 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.235 |
-0.095 |
0.000 |
| y |
-0.095 |
4.374 |
0.000 |
| z |
0.000 |
0.000 |
4.964 |
<r2> (average value of r
2) Å
2
| <r2> |
50.415 |
| (<r2>)1/2 |
7.100 |