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 |
3910 |
3525 |
51.90 |
|
|
|
2 |
A |
3338 |
3009 |
64.27 |
|
|
|
3 |
A |
3316 |
2989 |
69.21 |
|
|
|
4 |
A |
3297 |
2972 |
46.10 |
|
|
|
5 |
A |
3261 |
2940 |
22.54 |
|
|
|
6 |
A |
3253 |
2932 |
52.06 |
|
|
|
7 |
A |
3231 |
2912 |
95.56 |
|
|
|
8 |
A |
1834 |
1653 |
582.76 |
|
|
|
9 |
A |
1679 |
1513 |
2.70 |
|
|
|
10 |
A |
1646 |
1484 |
9.64 |
|
|
|
11 |
A |
1621 |
1461 |
9.82 |
|
|
|
12 |
A |
1582 |
1426 |
38.92 |
|
|
|
13 |
A |
1512 |
1363 |
11.47 |
|
|
|
14 |
A |
1477 |
1331 |
13.29 |
|
|
|
15 |
A |
1448 |
1305 |
22.95 |
|
|
|
16 |
A |
1414 |
1275 |
171.16 |
|
|
|
17 |
A |
1358 |
1224 |
9.91 |
|
|
|
18 |
A |
1338 |
1206 |
1.49 |
|
|
|
19 |
A |
1298 |
1170 |
7.93 |
|
|
|
20 |
A |
1211 |
1092 |
2.15 |
|
|
|
21 |
A |
1172 |
1056 |
14.44 |
|
|
|
22 |
A |
1082 |
976 |
22.57 |
|
|
|
23 |
A |
998 |
900 |
4.23 |
|
|
|
24 |
A |
985 |
888 |
4.58 |
|
|
|
25 |
A |
951 |
857 |
4.44 |
|
|
|
26 |
A |
891 |
803 |
7.06 |
|
|
|
27 |
A |
734 |
662 |
10.15 |
|
|
|
28 |
A |
709 |
639 |
116.88 |
|
|
|
29 |
A |
646 |
582 |
86.32 |
|
|
|
30 |
A |
557 |
502 |
37.48 |
|
|
|
31 |
A |
492 |
444 |
18.55 |
|
|
|
32 |
A |
201 |
181 |
1.53 |
|
|
|
33 |
A |
150 |
135 |
1.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26295.8 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 23703.0 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 |
N |
-0.397 |
|
|
|
2 |
C |
-0.113 |
|
|
|
3 |
C |
-0.101 |
|
|
|
4 |
C |
-0.170 |
|
|
|
5 |
C |
-0.121 |
|
|
|
6 |
O |
-0.267 |
|
|
|
7 |
H |
0.385 |
|
|
|
8 |
H |
0.129 |
|
|
|
9 |
H |
0.154 |
|
|
|
10 |
H |
0.131 |
|
|
|
11 |
H |
0.108 |
|
|
|
12 |
H |
0.121 |
|
|
|
13 |
H |
0.142 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-5.286 |
-0.390 |
0.358 |
5.312 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.683 |
-0.124 |
0.284 |
y |
-0.124 |
-31.426 |
0.079 |
z |
0.284 |
0.079 |
-35.837 |
|
Traceless |
| x | y | z |
x |
-14.052 |
-0.124 |
0.284 |
y |
-0.124 |
10.334 |
0.079 |
z |
0.284 |
0.079 |
3.718 |
|
Polar |
3z2-r2 | 7.435 |
x2-y2 | -16.257 |
xy | -0.124 |
xz | 0.284 |
yz | 0.079 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.269 |
-0.193 |
0.619 |
y |
-0.193 |
6.540 |
0.010 |
z |
0.619 |
0.010 |
5.420 |
<r2> (average value of r
2) Å
2
<r2> |
117.241 |
(<r2>)1/2 |
10.828 |