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S1C2
Vibrational Frequencies calculated at PBE1PBE/6-31G*
Geometric Data calculated at PBE1PBE/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at PBE1PBE/6-31G*
| hartrees |
Energy at 0K | -207.713027 |
Energy at 298.15K | -207.716413 |
HF Energy | -207.713027 |
Nuclear repulsion energy | 102.251284 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PBE1PBE/6-31G*
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 |
3812 |
3623 |
38.70 |
65.27 |
0.29 |
0.45 |
2 |
A |
3144 |
2988 |
4.25 |
82.14 |
0.42 |
0.59 |
3 |
A |
3049 |
2898 |
25.60 |
109.67 |
0.16 |
0.28 |
4 |
A |
2396 |
2277 |
0.34 |
52.91 |
0.27 |
0.43 |
5 |
A |
1509 |
1434 |
3.50 |
15.60 |
0.66 |
0.79 |
6 |
A |
1435 |
1364 |
49.60 |
8.40 |
0.74 |
0.85 |
7 |
A |
1395 |
1326 |
1.36 |
7.34 |
0.73 |
0.85 |
8 |
A |
1240 |
1179 |
17.08 |
4.93 |
0.62 |
0.77 |
9 |
A |
1128 |
1072 |
104.57 |
5.40 |
0.31 |
0.47 |
10 |
A |
998 |
948 |
22.72 |
0.63 |
0.44 |
0.62 |
11 |
A |
916 |
871 |
16.30 |
2.05 |
0.17 |
0.28 |
12 |
A |
592 |
563 |
2.38 |
1.72 |
0.33 |
0.49 |
13 |
A |
405 |
385 |
68.56 |
1.26 |
0.72 |
0.84 |
14 |
A |
315 |
300 |
94.65 |
5.15 |
0.75 |
0.86 |
15 |
A |
216 |
205 |
8.85 |
4.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11275.9 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 10715.4 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.
Geometric Data calculated at PBE1PBE/6-31G*
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.574 |
0.585 |
0.038 |
C2 |
0.823 |
0.118 |
-0.007 |
O3 |
-1.502 |
-0.454 |
-0.112 |
H4 |
-0.715 |
1.154 |
0.970 |
H5 |
-0.739 |
1.277 |
-0.793 |
H6 |
-1.397 |
-1.063 |
0.631 |
N7 |
1.911 |
-0.280 |
-0.014 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
N7 |
C1 | | 1.4736 | 1.4016 | 1.1005 | 1.0941 | 1.9358 | 2.6321 |
C2 | 1.4736 | | 2.3969 | 2.0950 | 2.0977 | 2.5945 | 1.1590 | O3 | 1.4016 | 2.3969 | | 2.0920 | 2.0110 | 0.9668 | 3.4193 | H4 | 1.1005 | 2.0950 | 2.0920 | | 1.7677 | 2.3444 | 3.1493 | H5 | 1.0941 | 2.0977 | 2.0110 | 1.7677 | | 2.8179 | 3.1708 | H6 | 1.9358 | 2.5945 | 0.9668 | 2.3444 | 2.8179 | | 3.4606 | N7 | 2.6321 | 1.1590 | 3.4193 | 3.1493 | 3.1708 | 3.4606 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N7 |
177.882 |
|
C1 |
O3 |
H6 |
108.238 |
C2 |
C1 |
O3 |
112.924 |
|
C2 |
C1 |
H4 |
108.077 |
C2 |
C1 |
H5 |
108.665 |
|
O3 |
C1 |
H4 |
112.911 |
O3 |
C1 |
H5 |
106.732 |
|
H4 |
C1 |
H5 |
107.312 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.149 |
|
|
|
2 |
C |
0.334 |
|
|
|
3 |
O |
-0.597 |
|
|
|
4 |
H |
0.209 |
|
|
|
5 |
H |
0.237 |
|
|
|
6 |
H |
0.425 |
|
|
|
7 |
N |
-0.458 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.394 |
1.110 |
1.391 |
2.983 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.310 |
1.207 |
-2.001 |
y |
1.207 |
-20.300 |
-1.816 |
z |
-2.001 |
-1.816 |
-21.467 |
|
Traceless |
| x | y | z |
x |
-10.426 |
1.207 |
-2.001 |
y |
1.207 |
6.089 |
-1.816 |
z |
-2.001 |
-1.816 |
4.338 |
|
Polar |
3z2-r2 | 8.675 |
x2-y2 | -11.010 |
xy | 1.207 |
xz | -2.001 |
yz | -1.816 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.258 |
-0.476 |
-0.036 |
y |
-0.476 |
3.477 |
-0.136 |
z |
-0.036 |
-0.136 |
2.978 |
<r2> (average value of r
2) Å
2
<r2> |
78.395 |
(<r2>)1/2 |
8.854 |