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S1C2
Vibrational Frequencies calculated at CCSD(T)=FULL/TZVP
Geometric Data calculated at CCSD(T)=FULL/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD(T)=FULL/TZVP
| hartrees |
Energy at 0K | -208.759980 |
Energy at 298.15K | |
HF Energy | -207.958000 |
Nuclear repulsion energy | 119.389306 |
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 CCSD(T)=FULL/TZVP
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' |
3848 |
3678 |
|
|
|
|
2 |
A' |
3189 |
3049 |
|
|
|
|
3 |
A' |
3176 |
3036 |
|
|
|
|
4 |
A' |
3055 |
2920 |
|
|
|
|
5 |
A' |
1712 |
1637 |
|
|
|
|
6 |
A' |
1502 |
1435 |
|
|
|
|
7 |
A' |
1426 |
1363 |
|
|
|
|
8 |
A' |
1388 |
1327 |
|
|
|
|
9 |
A' |
1352 |
1292 |
|
|
|
|
10 |
A' |
1157 |
1106 |
|
|
|
|
11 |
A' |
930 |
889 |
|
|
|
|
12 |
A' |
900 |
861 |
|
|
|
|
13 |
A' |
671 |
642 |
|
|
|
|
14 |
A' |
322 |
308 |
|
|
|
|
15 |
A" |
3115 |
2978 |
|
|
|
|
16 |
A" |
1494 |
1428 |
|
|
|
|
17 |
A" |
1066 |
1019 |
|
|
|
|
18 |
A" |
849 |
812 |
|
|
|
|
19 |
A" |
467 |
446 |
|
|
|
|
20 |
A" |
378 |
361 |
|
|
|
|
21 |
A" |
75i |
71i |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15960.2 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 15258.0 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 CCSD(T)=FULL/TZVP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.450 |
0.482 |
0.000 |
C2 |
0.000 |
0.866 |
0.000 |
N3 |
1.025 |
0.096 |
0.000 |
O4 |
0.650 |
-1.273 |
0.000 |
H5 |
1.513 |
-1.702 |
0.000 |
H6 |
-1.576 |
-0.598 |
0.000 |
H7 |
-1.940 |
0.901 |
0.882 |
H8 |
-1.940 |
0.901 |
-0.882 |
H9 |
0.262 |
1.921 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 | | 1.4999 | 2.5050 | 2.7365 | 3.6805 | 1.0873 | 1.0934 | 1.0934 | 2.2361 |
C2 | 1.4999 | | 1.2826 | 2.2361 | 2.9809 | 2.1515 | 2.1319 | 2.1319 | 1.0862 | N3 | 2.5050 | 1.2826 | | 1.4197 | 1.8630 | 2.6925 | 3.1975 | 3.1975 | 1.9779 | O4 | 2.7365 | 2.2361 | 1.4197 | | 0.9637 | 2.3261 | 3.4955 | 3.4955 | 3.2172 | H5 | 3.6805 | 2.9809 | 1.8630 | 0.9637 | | 3.2803 | 4.4140 | 4.4140 | 3.8325 | H6 | 1.0873 | 2.1515 | 2.6925 | 2.3261 | 3.2803 | | 1.7778 | 1.7778 | 3.1181 | H7 | 1.0934 | 2.1319 | 3.1975 | 3.4955 | 4.4140 | 1.7778 | | 1.7646 | 2.5821 | H8 | 1.0934 | 2.1319 | 3.1975 | 3.4955 | 4.4140 | 1.7778 | 1.7646 | | 2.5821 | H9 | 2.2361 | 1.0862 | 1.9779 | 3.2172 | 3.8325 | 3.1181 | 2.5821 | 2.5821 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
128.219 |
|
C1 |
C2 |
H9 |
118.814 |
C2 |
C1 |
H6 |
111.532 |
|
C2 |
C1 |
H7 |
109.588 |
C2 |
C1 |
H8 |
109.588 |
|
C2 |
N3 |
O4 |
111.586 |
N3 |
C2 |
H9 |
112.967 |
|
N3 |
O4 |
H5 |
101.094 |
H6 |
C1 |
H7 |
109.227 |
|
H6 |
C1 |
H8 |
109.227 |
H7 |
C1 |
H8 |
107.593 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability