Jump to
S1C2
Energy calculated at B3PW91/STO-3G
| hartrees |
Energy at 0K | -187.108669 |
Energy at 298.15K | -187.111209 |
HF Energy | -187.108669 |
Nuclear repulsion energy | 67.448873 |
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 B3PW91/STO-3G
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' |
3734 |
3304 |
15.57 |
48.10 |
0.30 |
0.46 |
2 |
A' |
3270 |
2894 |
9.66 |
47.04 |
0.37 |
0.54 |
3 |
A' |
1893 |
1675 |
90.99 |
2.60 |
0.09 |
0.16 |
4 |
A' |
1488 |
1317 |
1.23 |
14.99 |
0.74 |
0.85 |
5 |
A' |
1410 |
1247 |
8.74 |
3.38 |
0.14 |
0.24 |
6 |
A' |
1132 |
1002 |
88.01 |
1.99 |
0.12 |
0.22 |
7 |
A' |
560 |
495 |
29.55 |
3.49 |
0.60 |
0.75 |
8 |
A" |
986 |
873 |
10.43 |
0.19 |
0.75 |
0.86 |
9 |
A" |
673 |
595 |
75.59 |
4.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7572.3 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 6701.5 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 B3PW91/STO-3G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.447 |
0.000 |
O2 |
-1.075 |
-0.467 |
0.000 |
O3 |
1.202 |
0.117 |
0.000 |
H4 |
-0.425 |
1.485 |
0.000 |
H5 |
-0.589 |
-1.371 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 | | 1.4113 | 1.2467 | 1.1213 | 1.9114 |
O2 | 1.4113 | | 2.3508 | 2.0573 | 1.0264 | O3 | 1.2467 | 2.3508 | | 2.1259 | 2.3285 | H4 | 1.1213 | 2.0573 | 2.1259 | | 2.8607 | H5 | 1.9114 | 1.0264 | 2.3285 | 2.8607 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
102.117 |
|
O2 |
C1 |
O3 |
124.246 |
O2 |
C1 |
H4 |
108.104 |
|
O3 |
C1 |
H4 |
127.651 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.134 |
|
|
|
2 |
O |
-0.213 |
|
|
|
3 |
O |
-0.208 |
|
|
|
4 |
H |
0.080 |
|
|
|
5 |
H |
0.206 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.742 |
-0.488 |
0.000 |
0.888 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.064 |
-0.284 |
0.000 |
y |
-0.284 |
-12.304 |
0.000 |
z |
0.000 |
0.000 |
-14.955 |
|
Traceless |
| x | y | z |
x |
-5.434 |
-0.284 |
0.000 |
y |
-0.284 |
4.706 |
0.000 |
z |
0.000 |
0.000 |
0.728 |
|
Polar |
3z2-r2 | 1.457 |
x2-y2 | -6.760 |
xy | -0.284 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.956 |
0.090 |
0.000 |
y |
0.090 |
1.841 |
0.000 |
z |
0.000 |
0.000 |
0.399 |
<r2> (average value of r
2) Å
2
<r2> |
38.117 |
(<r2>)1/2 |
6.174 |
Jump to
S1C1
Energy calculated at B3PW91/STO-3G
| hartrees |
Energy at 0K | -187.101228 |
Energy at 298.15K | |
HF Energy | -187.101228 |
Nuclear repulsion energy | 67.131116 |
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 B3PW91/STO-3G
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' |
3761 |
3328 |
14.83 |
58.29 |
0.30 |
0.46 |
2 |
A' |
3166 |
2802 |
28.08 |
35.30 |
0.40 |
0.57 |
3 |
A' |
1926 |
1704 |
77.17 |
2.02 |
0.16 |
0.28 |
4 |
A' |
1462 |
1294 |
2.29 |
8.08 |
0.66 |
0.79 |
5 |
A' |
1399 |
1238 |
111.06 |
11.38 |
0.64 |
0.78 |
6 |
A' |
1154 |
1021 |
44.69 |
7.30 |
0.22 |
0.36 |
7 |
A' |
597 |
529 |
6.08 |
0.76 |
0.69 |
0.81 |
8 |
A" |
935 |
828 |
0.27 |
0.69 |
0.75 |
0.86 |
9 |
A" |
504 |
446 |
49.98 |
4.87 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7451.6 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 6594.7 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 B3PW91/STO-3G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.408 |
0.000 |
O2 |
-0.933 |
-0.660 |
0.000 |
O3 |
1.225 |
0.199 |
0.000 |
H4 |
-0.494 |
1.423 |
0.000 |
H5 |
-1.840 |
-0.185 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 | | 1.4185 | 1.2429 | 1.1283 | 1.9334 |
O2 | 1.4185 | | 2.3233 | 2.1287 | 1.0233 | O3 | 1.2429 | 2.3233 | | 2.1099 | 3.0893 | H4 | 1.1283 | 2.1287 | 2.1099 | | 2.0974 | H5 | 1.9334 | 1.0233 | 3.0893 | 2.0974 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
103.522 |
|
O2 |
C1 |
O3 |
121.471 |
O2 |
C1 |
H4 |
112.905 |
|
O3 |
C1 |
H4 |
125.624 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.139 |
|
|
|
2 |
O |
-0.211 |
|
|
|
3 |
O |
-0.190 |
|
|
|
4 |
H |
0.060 |
|
|
|
5 |
H |
0.203 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.572 |
1.236 |
0.000 |
2.853 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.196 |
-1.245 |
0.000 |
y |
-1.245 |
-15.719 |
0.000 |
z |
0.000 |
0.000 |
-14.958 |
|
Traceless |
| x | y | z |
x |
1.143 |
-1.245 |
0.000 |
y |
-1.245 |
-1.141 |
0.000 |
z |
0.000 |
0.000 |
-0.001 |
|
Polar |
3z2-r2 | -0.002 |
x2-y2 | 1.523 |
xy | -1.245 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.696 |
0.121 |
0.000 |
y |
0.121 |
1.226 |
0.000 |
z |
0.000 |
0.000 |
0.393 |
<r2> (average value of r
2) Å
2
<r2> |
38.811 |
(<r2>)1/2 |
6.230 |