Jump to
S1C2
Vibrational Frequencies calculated at TPSSh/aug-cc-pVTZ
Geometric Data calculated at TPSSh/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at TPSSh/aug-cc-pVTZ
| hartrees |
Energy at 0K | -208.043659 |
Energy at 298.15K | -208.046961 |
HF Energy | -208.043659 |
Nuclear repulsion energy | 102.117034 |
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 TPSSh/aug-cc-pVTZ
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 |
3776 |
3644 |
41.47 |
68.12 |
0.17 |
0.29 |
2 |
A |
3097 |
2990 |
2.61 |
79.85 |
0.35 |
0.52 |
3 |
A |
3016 |
2911 |
21.83 |
125.92 |
0.11 |
0.20 |
4 |
A |
2323 |
2242 |
0.22 |
87.16 |
0.14 |
0.25 |
5 |
A |
1490 |
1438 |
3.55 |
8.28 |
0.59 |
0.74 |
6 |
A |
1408 |
1359 |
37.87 |
3.08 |
0.73 |
0.85 |
7 |
A |
1357 |
1310 |
2.50 |
3.09 |
0.52 |
0.68 |
8 |
A |
1217 |
1174 |
16.37 |
2.92 |
0.28 |
0.44 |
9 |
A |
1054 |
1017 |
94.16 |
7.84 |
0.25 |
0.40 |
10 |
A |
982 |
948 |
28.43 |
0.49 |
0.31 |
0.47 |
11 |
A |
891 |
860 |
13.97 |
3.04 |
0.05 |
0.10 |
12 |
A |
577 |
557 |
1.28 |
1.85 |
0.12 |
0.22 |
13 |
A |
372 |
360 |
25.52 |
0.71 |
0.74 |
0.85 |
14 |
A |
285 |
275 |
103.17 |
1.40 |
0.75 |
0.86 |
15 |
A |
209 |
202 |
13.06 |
2.41 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 11027.4 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 10643.7 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 TPSSh/aug-cc-pVTZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.566 |
0.594 |
0.039 |
C2 |
0.825 |
0.116 |
-0.006 |
O3 |
-1.511 |
-0.453 |
-0.108 |
H4 |
-0.710 |
1.153 |
0.970 |
H5 |
-0.733 |
1.277 |
-0.795 |
H6 |
-1.383 |
-1.091 |
0.604 |
N7 |
1.908 |
-0.283 |
-0.015 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
N7 |
C1 | | 1.4720 | 1.4175 | 1.0958 | 1.0903 | 1.9565 | 2.6260 |
C2 | 1.4720 | | 2.4061 | 2.0938 | 2.0971 | 2.5892 | 1.1543 | O3 | 1.4175 | 2.4061 | | 2.0933 | 2.0170 | 0.9654 | 3.4244 | H4 | 1.0958 | 2.0938 | 2.0933 | | 1.7700 | 2.3713 | 3.1444 | H5 | 1.0903 | 2.0971 | 2.0170 | 1.7700 | | 2.8266 | 3.1649 | H6 | 1.9565 | 2.5892 | 0.9654 | 2.3713 | 2.8266 | | 3.4449 | N7 | 2.6260 | 1.1543 | 3.4244 | 3.1444 | 3.1649 | 3.4449 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N7 |
178.226 |
|
C1 |
O3 |
H6 |
108.904 |
C2 |
C1 |
O3 |
112.743 |
|
C2 |
C1 |
H4 |
108.366 |
C2 |
C1 |
H5 |
108.946 |
|
O3 |
C1 |
H4 |
112.161 |
O3 |
C1 |
H5 |
106.351 |
|
H4 |
C1 |
H5 |
108.127 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.306 |
|
|
|
2 |
C |
0.140 |
|
|
|
3 |
O |
-0.443 |
|
|
|
4 |
H |
0.121 |
|
|
|
5 |
H |
0.197 |
|
|
|
6 |
H |
0.143 |
|
|
|
7 |
N |
-0.464 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.453 |
1.203 |
1.230 |
2.997 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.661 |
-0.366 |
-0.046 |
y |
-0.366 |
4.726 |
-0.038 |
z |
-0.046 |
-0.038 |
4.179 |
<r2> (average value of r
2) Å
2
<r2> |
78.912 |
(<r2>)1/2 |
8.883 |