Jump to
S1C2
Energy calculated at B3LYP/6-31+G**
| hartrees |
Energy at 0K | -454.732888 |
Energy at 298.15K | -454.736624 |
HF Energy | -454.732888 |
Nuclear repulsion energy | 57.210648 |
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 B3LYP/6-31+G**
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' |
3526 |
3399 |
5.96 |
|
|
|
2 |
A' |
2644 |
2549 |
24.84 |
|
|
|
3 |
A' |
1641 |
1582 |
19.87 |
|
|
|
4 |
A' |
1031 |
994 |
12.68 |
|
|
|
5 |
A' |
868 |
837 |
58.31 |
|
|
|
6 |
A' |
629 |
606 |
90.62 |
|
|
|
7 |
A" |
3629 |
3499 |
28.00 |
|
|
|
8 |
A" |
1127 |
1086 |
1.97 |
|
|
|
9 |
A" |
444 |
428 |
59.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7768.4 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 7490.3 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 B3LYP/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.016 |
1.118 |
0.000 |
S2 |
0.016 |
-0.624 |
0.000 |
H3 |
-1.326 |
-0.787 |
0.000 |
H4 |
0.480 |
1.473 |
0.830 |
H5 |
0.480 |
1.473 |
-0.830 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
H4 |
H5 |
N1 | | 1.7415 | 2.3298 | 1.0149 | 1.0149 |
S2 | 1.7415 | | 1.3519 | 2.3025 | 2.3025 | H3 | 2.3298 | 1.3519 | | 3.0095 | 3.0095 | H4 | 1.0149 | 2.3025 | 3.0095 | | 1.6595 | H5 | 1.0149 | 2.3025 | 3.0095 | 1.6595 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
S2 |
H3 |
96.922 |
|
S2 |
N1 |
H4 |
110.517 |
S2 |
N1 |
H5 |
110.517 |
|
H4 |
N1 |
H5 |
109.684 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.760 |
|
|
|
2 |
S |
0.049 |
|
|
|
3 |
H |
0.075 |
|
|
|
4 |
H |
0.318 |
|
|
|
5 |
H |
0.318 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.509 |
0.825 |
0.000 |
0.970 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.707 |
3.944 |
0.000 |
y |
3.944 |
-19.496 |
0.000 |
z |
0.000 |
0.000 |
-20.592 |
|
Traceless |
| x | y | z |
x |
0.336 |
3.944 |
0.000 |
y |
3.944 |
0.654 |
0.000 |
z |
0.000 |
0.000 |
-0.990 |
|
Polar |
3z2-r2 | -1.981 |
x2-y2 | -0.212 |
xy | 3.944 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.700 |
0.282 |
0.000 |
y |
0.282 |
4.873 |
0.000 |
z |
0.000 |
0.000 |
3.624 |
<r2> (average value of r
2) Å
2
<r2> |
35.981 |
(<r2>)1/2 |
5.998 |
Jump to
S1C1
Energy calculated at B3LYP/6-31+G**
| hartrees |
Energy at 0K | -454.731666 |
Energy at 298.15K | -454.735441 |
HF Energy | -454.731666 |
Nuclear repulsion energy | 57.510078 |
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 B3LYP/6-31+G**
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' |
3530 |
3404 |
1.95 |
|
|
|
2 |
A' |
2546 |
2455 |
75.63 |
|
|
|
3 |
A' |
1623 |
1565 |
12.28 |
|
|
|
4 |
A' |
1009 |
973 |
36.26 |
|
|
|
5 |
A' |
856 |
825 |
33.47 |
|
|
|
6 |
A' |
592 |
571 |
166.39 |
|
|
|
7 |
A" |
3644 |
3513 |
27.43 |
|
|
|
8 |
A" |
1108 |
1068 |
3.54 |
|
|
|
9 |
A" |
534 |
515 |
2.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7720.7 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 7444.3 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 B3LYP/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.082 |
1.104 |
0.000 |
S2 |
0.082 |
-0.615 |
0.000 |
H3 |
-1.249 |
-0.913 |
0.000 |
H4 |
-0.314 |
1.515 |
0.838 |
H5 |
-0.314 |
1.515 |
-0.838 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
H4 |
H5 |
N1 | | 1.7195 | 2.4166 | 1.0137 | 1.0137 |
S2 | 1.7195 | | 1.3636 | 2.3235 | 2.3235 | H3 | 2.4166 | 1.3636 | | 2.7341 | 2.7341 | H4 | 1.0137 | 2.3235 | 2.7341 | | 1.6757 | H5 | 1.0137 | 2.3235 | 2.7341 | 1.6757 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
S2 |
H3 |
102.613 |
|
S2 |
N1 |
H4 |
113.942 |
S2 |
N1 |
H5 |
113.942 |
|
H4 |
N1 |
H5 |
111.494 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.731 |
|
|
|
2 |
S |
0.070 |
|
|
|
3 |
H |
0.037 |
|
|
|
4 |
H |
0.312 |
|
|
|
5 |
H |
0.312 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.238 |
0.994 |
0.000 |
2.449 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.724 |
-1.186 |
0.000 |
y |
-1.186 |
-18.647 |
0.000 |
z |
0.000 |
0.000 |
-20.490 |
|
Traceless |
| x | y | z |
x |
-1.156 |
-1.186 |
0.000 |
y |
-1.186 |
1.960 |
0.000 |
z |
0.000 |
0.000 |
-0.804 |
|
Polar |
3z2-r2 | -1.609 |
x2-y2 | -2.077 |
xy | -1.186 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.756 |
0.420 |
0.000 |
y |
0.420 |
4.788 |
0.000 |
z |
0.000 |
0.000 |
3.586 |
<r2> (average value of r
2) Å
2
<r2> |
35.796 |
(<r2>)1/2 |
5.983 |