Vibrational Frequencies calculated at HF/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 |
3960 |
3556 |
41.67 |
|
|
|
2 |
A |
3826 |
3436 |
44.20 |
|
|
|
3 |
A |
3326 |
2987 |
58.16 |
|
|
|
4 |
A |
3299 |
2963 |
62.70 |
|
|
|
5 |
A |
3272 |
2938 |
29.24 |
|
|
|
6 |
A |
3235 |
2905 |
31.35 |
|
|
|
7 |
A |
3224 |
2895 |
56.08 |
|
|
|
8 |
A |
1957 |
1757 |
437.96 |
|
|
|
9 |
A |
1785 |
1603 |
115.62 |
|
|
|
10 |
A |
1629 |
1462 |
11.79 |
|
|
|
11 |
A |
1619 |
1454 |
4.38 |
|
|
|
12 |
A |
1607 |
1443 |
2.68 |
|
|
|
13 |
A |
1567 |
1408 |
29.10 |
|
|
|
14 |
A |
1530 |
1374 |
41.01 |
|
|
|
15 |
A |
1397 |
1255 |
0.73 |
|
|
|
16 |
A |
1379 |
1238 |
159.11 |
|
|
|
17 |
A |
1222 |
1098 |
5.30 |
|
|
|
18 |
A |
1198 |
1075 |
1.03 |
|
|
|
19 |
A |
1148 |
1031 |
9.70 |
|
|
|
20 |
A |
1073 |
963 |
2.30 |
|
|
|
21 |
A |
875 |
786 |
12.48 |
|
|
|
22 |
A |
857 |
769 |
1.99 |
|
|
|
23 |
A |
667 |
599 |
12.21 |
|
|
|
24 |
A |
637 |
572 |
38.78 |
|
|
|
25 |
A |
523 |
470 |
15.59 |
|
|
|
26 |
A |
466 |
419 |
6.43 |
|
|
|
27 |
A |
357 |
321 |
294.49 |
|
|
|
28 |
A |
268 |
241 |
10.35 |
|
|
|
29 |
A |
232 |
208 |
0.28 |
|
|
|
30 |
A |
33 |
30 |
2.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24082.8 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 21626.3 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 HF/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.371 |
|
|
|
2 |
H |
0.357 |
|
|
|
3 |
N |
-0.539 |
|
|
|
4 |
O |
-0.254 |
|
|
|
5 |
C |
-0.058 |
|
|
|
6 |
H |
0.100 |
|
|
|
7 |
H |
0.104 |
|
|
|
8 |
C |
-0.102 |
|
|
|
9 |
H |
0.124 |
|
|
|
10 |
H |
0.113 |
|
|
|
11 |
H |
0.134 |
|
|
|
12 |
C |
-0.350 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.684 |
-3.896 |
0.616 |
4.003 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.618 |
2.434 |
-1.240 |
y |
2.434 |
-33.720 |
-0.804 |
z |
-1.240 |
-0.804 |
-31.385 |
|
Traceless |
| x | y | z |
x |
6.934 |
2.434 |
-1.240 |
y |
2.434 |
-5.218 |
-0.804 |
z |
-1.240 |
-0.804 |
-1.716 |
|
Polar |
3z2-r2 | -3.431 |
x2-y2 | 8.101 |
xy | 2.434 |
xz | -1.240 |
yz | -0.804 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.438 |
0.309 |
0.056 |
y |
0.309 |
6.207 |
0.017 |
z |
0.056 |
0.017 |
4.414 |
<r2> (average value of r
2) Å
2
<r2> |
107.536 |
(<r2>)1/2 |
10.370 |