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S1C2
Vibrational Frequencies calculated at SVWN/6-311G**
Geometric Data calculated at SVWN/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at SVWN/6-311G**
| hartrees |
Energy at 0K | -133.249150 |
Energy at 298.15K | -133.254542 |
HF Energy | -133.249150 |
Nuclear repulsion energy | 71.062253 |
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 SVWN/6-311G**
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' |
3311 |
3277 |
5.15 |
|
|
|
2 |
A' |
3055 |
3023 |
13.30 |
|
|
|
3 |
A' |
2969 |
2938 |
28.55 |
|
|
|
4 |
A' |
2957 |
2926 |
4.26 |
|
|
|
5 |
A' |
1722 |
1704 |
70.33 |
|
|
|
6 |
A' |
1398 |
1383 |
33.25 |
|
|
|
7 |
A' |
1368 |
1354 |
27.40 |
|
|
|
8 |
A' |
1317 |
1303 |
24.78 |
|
|
|
9 |
A' |
1229 |
1216 |
57.77 |
|
|
|
10 |
A' |
1039 |
1028 |
20.31 |
|
|
|
11 |
A' |
897 |
888 |
8.16 |
|
|
|
12 |
A' |
477 |
472 |
7.31 |
|
|
|
13 |
A" |
3030 |
2999 |
2.99 |
|
|
|
14 |
A" |
1391 |
1377 |
15.93 |
|
|
|
15 |
A" |
1107 |
1095 |
49.86 |
|
|
|
16 |
A" |
1028 |
1018 |
9.76 |
|
|
|
17 |
A" |
669 |
662 |
4.39 |
|
|
|
18 |
A" |
178 |
176 |
1.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14570.0 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 14418.5 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 SVWN/6-311G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.012 |
-0.608 |
0.000 |
C2 |
0.000 |
0.476 |
0.000 |
N3 |
1.261 |
0.368 |
0.000 |
H4 |
-0.537 |
-1.601 |
0.000 |
H5 |
-1.669 |
-0.527 |
0.882 |
H6 |
-1.669 |
-0.527 |
-0.882 |
H7 |
-0.405 |
1.506 |
0.000 |
H8 |
1.526 |
-0.634 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.4827 | 2.4736 | 1.1015 | 1.1033 | 1.1033 | 2.1993 | 2.5379 |
C2 | 1.4827 | | 1.2657 | 2.1457 | 2.1379 | 2.1379 | 1.1068 | 1.8865 | N3 | 2.4736 | 1.2657 | | 2.6666 | 3.1884 | 3.1884 | 2.0176 | 1.0356 | H4 | 1.1015 | 2.1457 | 2.6666 | | 1.7933 | 1.7933 | 3.1104 | 2.2785 | H5 | 1.1033 | 2.1379 | 3.1884 | 1.7933 | | 1.7650 | 2.5516 | 3.3164 | H6 | 1.1033 | 2.1379 | 3.1884 | 1.7933 | 1.7650 | | 2.5516 | 3.3164 | H7 | 2.1993 | 1.1068 | 2.0176 | 3.1104 | 2.5516 | 2.5516 | | 2.8817 | H8 | 2.5379 | 1.8865 | 1.0356 | 2.2785 | 3.3164 | 3.3164 | 2.8817 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
128.135 |
|
C1 |
C2 |
H7 |
115.513 |
C2 |
C1 |
H4 |
111.407 |
|
C2 |
C1 |
H5 |
110.668 |
C2 |
C1 |
H6 |
110.668 |
|
C2 |
N3 |
H8 |
109.713 |
N3 |
C2 |
H7 |
116.351 |
|
H4 |
C1 |
H5 |
108.853 |
H4 |
C1 |
H6 |
108.853 |
|
H5 |
C1 |
H6 |
106.231 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.429 |
|
|
|
2 |
C |
-0.065 |
|
|
|
3 |
N |
-0.303 |
|
|
|
4 |
H |
0.144 |
|
|
|
5 |
H |
0.171 |
|
|
|
6 |
H |
0.171 |
|
|
|
7 |
H |
0.143 |
|
|
|
8 |
H |
0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.040 |
-1.456 |
0.000 |
2.506 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.251 |
-3.115 |
0.000 |
y |
-3.115 |
-19.025 |
0.000 |
z |
0.000 |
0.000 |
-19.862 |
|
Traceless |
| x | y | z |
x |
-1.808 |
-3.115 |
0.000 |
y |
-3.115 |
1.532 |
0.000 |
z |
0.000 |
0.000 |
0.276 |
|
Polar |
3z2-r2 | 0.552 |
x2-y2 | -2.227 |
xy | -3.115 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.971 |
-0.029 |
0.000 |
y |
-0.029 |
4.664 |
0.000 |
z |
0.000 |
0.000 |
3.200 |
<r2> (average value of r
2) Å
2
<r2> |
50.020 |
(<r2>)1/2 |
7.072 |