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S1C2
Vibrational Frequencies calculated at BLYP/6-311G*
Geometric Data calculated at BLYP/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at BLYP/6-311G*
| hartrees |
Energy at 0K | -207.955011 |
Energy at 298.15K | -207.958306 |
HF Energy | -207.955011 |
Nuclear repulsion energy | 101.255700 |
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 BLYP/6-311G*
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 |
3613 |
3604 |
12.84 |
73.72 |
0.30 |
0.47 |
2 |
A |
3022 |
3015 |
7.39 |
92.47 |
0.35 |
0.52 |
3 |
A |
2921 |
2913 |
35.58 |
122.19 |
0.19 |
0.32 |
4 |
A |
2251 |
2246 |
0.07 |
67.53 |
0.24 |
0.38 |
5 |
A |
1456 |
1453 |
3.87 |
13.79 |
0.65 |
0.79 |
6 |
A |
1391 |
1387 |
41.74 |
8.50 |
0.73 |
0.84 |
7 |
A |
1341 |
1338 |
1.21 |
7.27 |
0.74 |
0.85 |
8 |
A |
1201 |
1198 |
23.21 |
4.19 |
0.62 |
0.76 |
9 |
A |
996 |
994 |
68.31 |
7.07 |
0.31 |
0.47 |
10 |
A |
964 |
962 |
44.98 |
0.55 |
0.75 |
0.86 |
11 |
A |
864 |
862 |
14.55 |
1.66 |
0.13 |
0.23 |
12 |
A |
561 |
560 |
2.47 |
2.18 |
0.24 |
0.39 |
13 |
A |
393 |
392 |
81.33 |
1.25 |
0.72 |
0.84 |
14 |
A |
305 |
304 |
78.18 |
4.87 |
0.75 |
0.86 |
15 |
A |
208 |
208 |
7.26 |
4.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10743.8 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 10716.9 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 BLYP/6-311G*
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.569 |
0.599 |
0.038 |
C2 |
0.833 |
0.124 |
-0.007 |
O3 |
-1.521 |
-0.460 |
-0.112 |
H4 |
-0.715 |
1.169 |
0.974 |
H5 |
-0.745 |
1.286 |
-0.800 |
H6 |
-1.409 |
-1.079 |
0.635 |
N7 |
1.922 |
-0.290 |
-0.015 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
N7 |
C1 | | 1.4806 | 1.4320 | 1.1056 | 1.0983 | 1.9685 | 2.6446 |
C2 | 1.4806 | | 2.4281 | 2.1096 | 2.1138 | 2.6241 | 1.1647 | O3 | 1.4320 | 2.4281 | | 2.1175 | 2.0309 | 0.9761 | 3.4485 | H4 | 1.1056 | 2.1096 | 2.1175 | | 1.7781 | 2.3769 | 3.1713 | H5 | 1.0983 | 2.1138 | 2.0309 | 1.7781 | | 2.8444 | 3.1954 | H6 | 1.9685 | 2.6241 | 0.9761 | 2.3769 | 2.8444 | | 3.4838 | N7 | 2.6446 | 1.1647 | 3.4485 | 3.1713 | 3.1954 | 3.4838 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N7 |
177.451 |
|
C1 |
O3 |
H6 |
108.166 |
C2 |
C1 |
O3 |
112.941 |
|
C2 |
C1 |
H4 |
108.446 |
C2 |
C1 |
H5 |
109.207 |
|
O3 |
C1 |
H4 |
112.479 |
O3 |
C1 |
H5 |
106.007 |
|
H4 |
C1 |
H5 |
107.572 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.215 |
|
|
|
2 |
C |
0.049 |
|
|
|
3 |
O |
-0.495 |
|
|
|
4 |
H |
0.226 |
|
|
|
5 |
H |
0.247 |
|
|
|
6 |
H |
0.378 |
|
|
|
7 |
N |
-0.189 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.294 |
1.099 |
1.389 |
2.898 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.933 |
1.270 |
-2.032 |
y |
1.270 |
-20.783 |
-1.826 |
z |
-2.032 |
-1.826 |
-21.926 |
|
Traceless |
| x | y | z |
x |
-10.579 |
1.270 |
-2.032 |
y |
1.270 |
6.147 |
-1.826 |
z |
-2.032 |
-1.826 |
4.432 |
|
Polar |
3z2-r2 | 8.863 |
x2-y2 | -11.150 |
xy | 1.270 |
xz | -2.032 |
yz | -1.826 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.767 |
-0.446 |
-0.046 |
y |
-0.446 |
3.852 |
-0.144 |
z |
-0.046 |
-0.144 |
3.242 |
<r2> (average value of r
2) Å
2
<r2> |
79.870 |
(<r2>)1/2 |
8.937 |