Jump to
S1C2
Vibrational Frequencies calculated at HF/6-31G
Geometric Data calculated at HF/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at HF/6-31G
| hartrees |
Energy at 0K | -206.670455 |
Energy at 298.15K | -206.673982 |
HF Energy | -206.670455 |
Nuclear repulsion energy | 102.358379 |
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 HF/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 |
4016 |
3626 |
53.61 |
75.93 |
0.31 |
0.48 |
2 |
A |
3324 |
3001 |
4.37 |
80.27 |
0.46 |
0.63 |
3 |
A |
3234 |
2920 |
21.14 |
109.93 |
0.14 |
0.25 |
4 |
A |
2560 |
2311 |
1.13 |
40.47 |
0.25 |
0.40 |
5 |
A |
1658 |
1497 |
4.49 |
16.84 |
0.69 |
0.82 |
6 |
A |
1540 |
1390 |
19.18 |
7.22 |
0.67 |
0.80 |
7 |
A |
1480 |
1337 |
13.22 |
10.84 |
0.74 |
0.85 |
8 |
A |
1332 |
1203 |
32.06 |
2.82 |
0.75 |
0.85 |
9 |
A |
1143 |
1032 |
89.24 |
14.39 |
0.37 |
0.54 |
10 |
A |
1082 |
977 |
61.52 |
1.00 |
0.72 |
0.84 |
11 |
A |
971 |
877 |
47.06 |
3.88 |
0.10 |
0.18 |
12 |
A |
632 |
570 |
2.93 |
2.62 |
0.32 |
0.49 |
13 |
A |
419 |
379 |
53.54 |
3.09 |
0.74 |
0.85 |
14 |
A |
327 |
295 |
203.38 |
7.63 |
0.75 |
0.86 |
15 |
A |
242 |
218 |
9.82 |
7.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11979.0 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 10815.8 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 HF/6-31G
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.555 |
0.600 |
0.036 |
C2 |
0.830 |
0.110 |
0.001 |
O3 |
-1.504 |
-0.449 |
-0.111 |
H4 |
-0.711 |
1.152 |
0.954 |
H5 |
-0.723 |
1.265 |
-0.794 |
H6 |
-1.509 |
-1.071 |
0.610 |
N7 |
1.904 |
-0.288 |
-0.015 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
N7 |
C1 | | 1.4697 | 1.4217 | 1.0824 | 1.0769 | 2.0073 | 2.6154 |
C2 | 1.4697 | | 2.4029 | 2.0897 | 2.0924 | 2.6902 | 1.1458 | O3 | 1.4217 | 2.4029 | | 2.0798 | 2.0039 | 0.9519 | 3.4138 | H4 | 1.0824 | 2.0897 | 2.0798 | | 1.7511 | 2.3866 | 3.1386 | H5 | 1.0769 | 2.0924 | 2.0039 | 1.7511 | | 2.8365 | 3.1498 | H6 | 2.0073 | 2.6902 | 0.9519 | 2.3866 | 2.8365 | | 3.5577 | N7 | 2.6154 | 1.1458 | 3.4138 | 3.1386 | 3.1498 | 3.5577 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N7 |
178.987 |
|
C1 |
O3 |
H6 |
114.023 |
C2 |
C1 |
O3 |
112.400 |
|
C2 |
C1 |
H4 |
108.990 |
C2 |
C1 |
H5 |
109.535 |
|
O3 |
C1 |
H4 |
111.594 |
O3 |
C1 |
H5 |
105.819 |
|
H4 |
C1 |
H5 |
108.380 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.035 |
|
|
|
2 |
C |
0.112 |
|
|
|
3 |
O |
-0.718 |
|
|
|
4 |
H |
0.211 |
|
|
|
5 |
H |
0.246 |
|
|
|
6 |
H |
0.418 |
|
|
|
7 |
N |
-0.304 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.260 |
1.485 |
1.790 |
3.243 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.518 |
1.383 |
-2.808 |
y |
1.383 |
-20.542 |
-2.019 |
z |
-2.808 |
-2.019 |
-21.989 |
|
Traceless |
| x | y | z |
x |
-12.253 |
1.383 |
-2.808 |
y |
1.383 |
7.212 |
-2.019 |
z |
-2.808 |
-2.019 |
5.041 |
|
Polar |
3z2-r2 | 10.082 |
x2-y2 | -12.976 |
xy | 1.383 |
xz | -2.808 |
yz | -2.019 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.808 |
-0.413 |
-0.049 |
y |
-0.413 |
3.153 |
-0.164 |
z |
-0.049 |
-0.164 |
2.655 |
<r2> (average value of r
2) Å
2
<r2> |
79.128 |
(<r2>)1/2 |
8.895 |