Jump to
S1C2
S1C3
Energy calculated at HSEh1PBE/STO-3G
| hartrees |
Energy at 0K | -164.049426 |
Energy at 298.15K | |
HF Energy | -164.049426 |
Nuclear repulsion energy | 49.972174 |
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 HSEh1PBE/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 |
A1 |
4104 |
3624 |
6.39 |
|
|
|
2 |
A1 |
904 |
798 |
12.50 |
|
|
|
3 |
A1 |
512 |
452 |
105.01 |
|
|
|
4 |
A1 |
294 |
260 |
2.79 |
|
|
|
5 |
A2 |
378i |
334i |
0.00 |
|
|
|
6 |
B1 |
329 |
291 |
13.91 |
|
|
|
7 |
B2 |
4101 |
3621 |
32.46 |
|
|
|
8 |
B2 |
1819 |
1607 |
174.99 |
|
|
|
9 |
B2 |
236 |
208 |
308.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5960.6 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 5263.8 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 HSEh1PBE/STO-3G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.142 |
O2 |
0.000 |
1.360 |
0.095 |
O3 |
0.000 |
-1.360 |
0.095 |
H4 |
0.000 |
2.171 |
-0.472 |
H5 |
0.000 |
-2.171 |
-0.472 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.3800 | 1.3800 | 2.1958 | 2.1958 |
O2 | 1.3800 | | 2.7190 | 0.9896 | 3.5755 | O3 | 1.3800 | 2.7190 | | 3.5755 | 0.9896 | H4 | 2.1958 | 0.9896 | 3.5755 | | 4.3417 | H5 | 2.1958 | 3.5755 | 0.9896 | 4.3417 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
135.200 |
|
Be1 |
O3 |
H5 |
135.200 |
O2 |
Be1 |
O3 |
160.248 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.211 |
|
|
|
2 |
O |
-0.329 |
|
|
|
3 |
O |
-0.329 |
|
|
|
4 |
H |
0.223 |
|
|
|
5 |
H |
0.223 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.835 |
1.835 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.879 |
0.000 |
0.000 |
y |
0.000 |
-8.462 |
0.000 |
z |
0.000 |
0.000 |
-13.868 |
|
Traceless |
| x | y | z |
x |
-3.714 |
0.000 |
0.000 |
y |
0.000 |
5.911 |
0.000 |
z |
0.000 |
0.000 |
-2.198 |
|
Polar |
3z2-r2 | -4.395 |
x2-y2 | -6.417 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.661 |
0.000 |
0.000 |
y |
0.000 |
3.601 |
0.000 |
z |
0.000 |
0.000 |
1.011 |
<r2> (average value of r
2) Å
2
<r2> |
47.413 |
(<r2>)1/2 |
6.886 |
Jump to
S1C1
S1C3
Energy calculated at HSEh1PBE/STO-3G
| hartrees |
Energy at 0K | -164.052153 |
Energy at 298.15K | -164.053654 |
HF Energy | -164.052153 |
Nuclear repulsion energy | 49.559734 |
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 HSEh1PBE/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 |
4027 |
3557 |
4.23 |
|
|
|
2 |
A |
872 |
770 |
8.28 |
|
|
|
3 |
A |
590 |
521 |
48.94 |
|
|
|
4 |
A |
446 |
394 |
60.52 |
|
|
|
5 |
A |
278 |
246 |
0.85 |
|
|
|
6 |
B |
4032 |
3561 |
14.61 |
|
|
|
7 |
B |
1776 |
1568 |
150.38 |
|
|
|
8 |
B |
531 |
469 |
327.91 |
|
|
|
9 |
B |
294 |
260 |
47.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6423.0 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 5672.2 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 HSEh1PBE/STO-3G
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
0.091 |
O2 |
0.000 |
1.384 |
-0.077 |
O3 |
0.000 |
-1.384 |
-0.077 |
H4 |
0.561 |
2.030 |
0.432 |
H5 |
-0.561 |
-2.030 |
0.432 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.3944 | 1.3944 | 2.1337 | 2.1337 |
O2 | 1.3944 | | 2.7684 | 0.9953 | 3.4974 | O3 | 1.3944 | 2.7684 | | 3.4974 | 0.9953 | H4 | 2.1337 | 0.9953 | 3.4974 | | 4.2126 | H5 | 2.1337 | 3.4974 | 0.9953 | 4.2126 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
125.647 |
|
Be1 |
O3 |
H5 |
125.647 |
O2 |
Be1 |
O3 |
166.147 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.203 |
|
|
|
2 |
O |
-0.317 |
|
|
|
3 |
O |
-0.317 |
|
|
|
4 |
H |
0.216 |
|
|
|
5 |
H |
0.216 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.581 |
1.581 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.704 |
3.581 |
0.000 |
y |
3.581 |
-11.028 |
0.000 |
z |
0.000 |
0.000 |
-14.153 |
|
Traceless |
| x | y | z |
x |
-1.114 |
3.581 |
0.000 |
y |
3.581 |
2.901 |
0.000 |
z |
0.000 |
0.000 |
-1.788 |
|
Polar |
3z2-r2 | -3.575 |
x2-y2 | -2.677 |
xy | 3.581 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.001 |
0.462 |
0.000 |
y |
0.462 |
3.422 |
0.000 |
z |
0.000 |
0.000 |
0.965 |
<r2> (average value of r
2) Å
2
<r2> |
48.125 |
(<r2>)1/2 |
6.937 |
Jump to
S1C1
S1C2
Energy calculated at HSEh1PBE/STO-3G
| hartrees |
Energy at 0K | -164.044255 |
Energy at 298.15K | |
HF Energy | -164.044255 |
Nuclear repulsion energy | 50.830546 |
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 HSEh1PBE/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 |
Σg |
4242 |
3746 |
0.00 |
|
|
|
2 |
Σg |
943 |
833 |
0.00 |
|
|
|
3 |
Σu |
4236 |
3741 |
137.05 |
|
|
|
4 |
Σu |
2009 |
1774 |
294.52 |
|
|
|
5 |
Πg |
358i |
316i |
0.00 |
|
|
|
5 |
Πg |
358i |
316i |
0.00 |
|
|
|
6 |
Πu |
324 |
286 |
12.40 |
|
|
|
6 |
Πu |
324 |
286 |
12.40 |
|
|
|
7 |
Πu |
424i |
374i |
176.74 |
|
|
|
7 |
Πu |
424i |
374i |
176.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5257.6 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 4643.0 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 HSEh1PBE/STO-3G
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
0.000 |
O2 |
0.000 |
0.000 |
1.340 |
O3 |
0.000 |
0.000 |
-1.340 |
H4 |
0.000 |
0.000 |
2.318 |
H5 |
0.000 |
0.000 |
-2.318 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.3397 | 1.3397 | 2.3179 | 2.3179 |
O2 | 1.3397 | | 2.6794 | 0.9782 | 3.6576 | O3 | 1.3397 | 2.6794 | | 3.6576 | 0.9782 | H4 | 2.3179 | 0.9782 | 3.6576 | | 4.6359 | H5 | 2.3179 | 3.6576 | 0.9782 | 4.6359 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
180.000 |
|
Be1 |
O3 |
H5 |
180.000 |
O2 |
Be1 |
O3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.221 |
|
|
|
2 |
O |
-0.349 |
|
|
|
3 |
O |
-0.349 |
|
|
|
4 |
H |
0.238 |
|
|
|
5 |
H |
0.238 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.671 |
0.000 |
0.000 |
y |
0.000 |
-14.671 |
0.000 |
z |
0.000 |
0.000 |
-4.989 |
|
Traceless |
| x | y | z |
x |
-4.841 |
0.000 |
0.000 |
y |
0.000 |
-4.841 |
0.000 |
z |
0.000 |
0.000 |
9.682 |
|
Polar |
3z2-r2 | 19.365 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.505 |
0.000 |
0.000 |
y |
0.000 |
0.505 |
0.000 |
z |
0.000 |
0.000 |
3.662 |
<r2> (average value of r
2) Å
2
<r2> |
46.609 |
(<r2>)1/2 |
6.827 |