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S1C2
Energy calculated at MP3=FULL/6-31G*
| hartrees |
Energy at 0K | -134.719063 |
Energy at 298.15K | -134.727322 |
HF Energy | -134.246779 |
Nuclear repulsion energy | 82.770510 |
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 MP3=FULL/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' |
3516 |
3299 |
0.91 |
|
|
|
2 |
A' |
3173 |
2978 |
36.83 |
|
|
|
3 |
A' |
3111 |
2919 |
32.50 |
|
|
|
4 |
A' |
3090 |
2900 |
18.17 |
|
|
|
5 |
A' |
1739 |
1631 |
26.25 |
|
|
|
6 |
A' |
1569 |
1472 |
2.60 |
|
|
|
7 |
A' |
1551 |
1456 |
0.12 |
|
|
|
8 |
A' |
1473 |
1382 |
9.74 |
|
|
|
9 |
A' |
1431 |
1342 |
12.41 |
|
|
|
10 |
A' |
1204 |
1130 |
12.88 |
|
|
|
11 |
A' |
1121 |
1052 |
29.18 |
|
|
|
12 |
A' |
951 |
893 |
135.24 |
|
|
|
13 |
A' |
914 |
858 |
45.18 |
|
|
|
14 |
A' |
415 |
389 |
6.94 |
|
|
|
15 |
A" |
3602 |
3380 |
0.26 |
|
|
|
16 |
A" |
3174 |
2978 |
58.43 |
|
|
|
17 |
A" |
3147 |
2953 |
3.47 |
|
|
|
18 |
A" |
1557 |
1461 |
7.48 |
|
|
|
19 |
A" |
1434 |
1346 |
0.00 |
|
|
|
20 |
A" |
1320 |
1239 |
0.03 |
|
|
|
21 |
A" |
1039 |
975 |
1.55 |
|
|
|
22 |
A" |
800 |
750 |
0.79 |
|
|
|
23 |
A" |
316 |
297 |
47.76 |
|
|
|
24 |
A" |
270 |
253 |
13.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20958.6 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 19665.5 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 MP3=FULL/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
-1.307 |
-0.090 |
0.000 |
C2 |
0.000 |
0.574 |
0.000 |
C3 |
1.211 |
-0.352 |
0.000 |
H4 |
2.152 |
0.211 |
0.000 |
H5 |
1.208 |
-0.998 |
0.885 |
H6 |
1.208 |
-0.998 |
-0.885 |
H7 |
0.033 |
1.231 |
-0.875 |
H8 |
0.033 |
1.231 |
0.875 |
H9 |
-1.379 |
-0.692 |
0.816 |
H10 |
-1.379 |
-0.692 |
-0.816 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
N1 | | 1.4655 | 2.5316 | 3.4719 | 2.8164 | 2.8164 | 2.0746 | 2.0746 | 1.0165 | 1.0165 |
C2 | 1.4655 | | 1.5248 | 2.1828 | 2.1712 | 2.1712 | 1.0948 | 1.0948 | 2.0419 | 2.0419 | C3 | 2.5316 | 1.5248 | | 1.0964 | 1.0954 | 1.0954 | 2.1589 | 2.1589 | 2.7370 | 2.7370 | H4 | 3.4719 | 2.1828 | 1.0964 | | 1.7706 | 1.7706 | 2.5099 | 2.5099 | 3.7350 | 3.7350 | H5 | 2.8164 | 2.1712 | 1.0954 | 1.7706 | | 1.7691 | 3.0737 | 2.5201 | 2.6063 | 3.1111 | H6 | 2.8164 | 2.1712 | 1.0954 | 1.7706 | 1.7691 | | 2.5201 | 3.0737 | 3.1111 | 2.6063 | H7 | 2.0746 | 1.0948 | 2.1589 | 2.5099 | 3.0737 | 2.5201 | | 1.7503 | 2.9239 | 2.3861 | H8 | 2.0746 | 1.0948 | 2.1589 | 2.5099 | 2.5201 | 3.0737 | 1.7503 | | 2.3861 | 2.9239 | H9 | 1.0165 | 2.0419 | 2.7370 | 3.7350 | 2.6063 | 3.1111 | 2.9239 | 2.3861 | | 1.6316 | H10 | 1.0165 | 2.0419 | 2.7370 | 3.7350 | 3.1111 | 2.6063 | 2.3861 | 2.9239 | 1.6316 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
115.672 |
|
N1 |
C2 |
H7 |
107.362 |
N1 |
C2 |
H8 |
107.362 |
|
C2 |
N1 |
H9 |
109.377 |
C2 |
N1 |
H10 |
109.377 |
|
C2 |
C3 |
H4 |
111.724 |
C2 |
C3 |
H5 |
110.856 |
|
C2 |
C3 |
H6 |
110.856 |
C3 |
C2 |
H7 |
109.921 |
|
C3 |
C2 |
H8 |
109.921 |
H4 |
C3 |
H5 |
107.767 |
|
H4 |
C3 |
H6 |
107.767 |
H5 |
C3 |
H6 |
107.704 |
|
H7 |
C2 |
H8 |
106.145 |
H9 |
N1 |
H10 |
106.754 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3=FULL/6-31G*
| hartrees |
Energy at 0K | -134.718765 |
Energy at 298.15K | |
Nuclear repulsion energy | |
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 MP3=FULL/6-31G*
Geometric Data calculated at MP3=FULL/6-31G*
Point Group is Cs
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability