Jump to
S1C2
Energy calculated at MP2=FULL/6-31G
| hartrees |
Energy at 0K | -132.657636 |
Energy at 298.15K | -132.661891 |
HF Energy | -132.409203 |
Nuclear repulsion energy | 64.463230 |
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 MP2=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' |
3432 |
3260 |
7.10 |
|
|
|
2 |
A' |
3322 |
3156 |
5.84 |
|
|
|
3 |
A' |
3205 |
3045 |
5.66 |
|
|
|
4 |
A' |
3110 |
2955 |
41.65 |
|
|
|
5 |
A' |
1564 |
1486 |
13.81 |
|
|
|
6 |
A' |
1520 |
1445 |
14.03 |
|
|
|
7 |
A' |
1366 |
1298 |
26.43 |
|
|
|
8 |
A' |
1233 |
1171 |
25.00 |
|
|
|
9 |
A' |
1100 |
1045 |
8.79 |
|
|
|
10 |
A' |
1030 |
978 |
13.44 |
|
|
|
11 |
A' |
512 |
486 |
13.71 |
|
|
|
12 |
A" |
1110 |
1054 |
0.00 |
|
|
|
13 |
A" |
821 |
780 |
9.37 |
|
|
|
14 |
A" |
744 |
707 |
155.46 |
|
|
|
15 |
A" |
563 |
535 |
4.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12314.8 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 11700.3 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 MP2=FULL/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.424 |
0.000 |
C2 |
1.164 |
-0.357 |
0.000 |
N3 |
-1.196 |
-0.156 |
0.000 |
H4 |
0.120 |
1.515 |
0.000 |
H5 |
2.154 |
0.090 |
0.000 |
H6 |
1.079 |
-1.440 |
0.000 |
H7 |
-1.968 |
0.525 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
C1 | | 1.4019 | 1.3292 | 1.0969 | 2.1796 | 2.1539 | 1.9707 |
C2 | 1.4019 | | 2.3684 | 2.1432 | 1.0860 | 1.0865 | 3.2540 | N3 | 1.3292 | 2.3684 | | 2.1265 | 3.3586 | 2.6119 | 1.0299 | H4 | 1.0969 | 2.1432 | 2.1265 | | 2.4833 | 3.1063 | 2.3104 | H5 | 2.1796 | 1.0860 | 3.3586 | 2.4833 | | 1.8701 | 4.1448 | H6 | 2.1539 | 1.0865 | 2.6119 | 3.1063 | 1.8701 | | 3.6256 | H7 | 1.9707 | 3.2540 | 1.0299 | 2.3104 | 4.1448 | 3.6256 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.830 |
|
C1 |
C2 |
H6 |
119.359 |
C1 |
N3 |
H7 |
112.690 |
|
C2 |
C1 |
N3 |
120.246 |
C2 |
C1 |
H4 |
117.595 |
|
N3 |
C1 |
H4 |
122.160 |
H5 |
C2 |
H6 |
118.811 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/6-31G
| hartrees |
Energy at 0K | -132.656713 |
Energy at 298.15K | -132.660949 |
HF Energy | -132.408190 |
Nuclear repulsion energy | 64.361688 |
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 MP2=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' |
3367 |
3199 |
21.32 |
|
|
|
2 |
A' |
3302 |
3137 |
9.75 |
|
|
|
3 |
A' |
3203 |
3043 |
13.34 |
|
|
|
4 |
A' |
3185 |
3026 |
9.23 |
|
|
|
5 |
A' |
1560 |
1482 |
5.78 |
|
|
|
6 |
A' |
1490 |
1415 |
2.22 |
|
|
|
7 |
A' |
1392 |
1322 |
38.46 |
|
|
|
8 |
A' |
1193 |
1133 |
54.99 |
|
|
|
9 |
A' |
1131 |
1075 |
9.34 |
|
|
|
10 |
A' |
1030 |
978 |
1.46 |
|
|
|
11 |
A' |
505 |
479 |
10.29 |
|
|
|
12 |
A" |
1135 |
1079 |
65.76 |
|
|
|
13 |
A" |
833 |
792 |
88.88 |
|
|
|
14 |
A" |
736 |
700 |
6.77 |
|
|
|
15 |
A" |
536 |
509 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12298.6 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 11684.9 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 MP2=FULL/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.450 |
0.000 |
C2 |
1.145 |
-0.363 |
0.000 |
N3 |
-1.267 |
0.045 |
0.000 |
H4 |
0.136 |
1.532 |
0.000 |
H5 |
2.144 |
0.066 |
0.000 |
H6 |
1.067 |
-1.449 |
0.000 |
H7 |
-1.348 |
-0.987 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
C1 | | 1.4046 | 1.3306 | 1.0902 | 2.1778 | 2.1787 | 1.9708 |
C2 | 1.4046 | | 2.4468 | 2.1464 | 1.0861 | 1.0896 | 2.5709 | N3 | 1.3306 | 2.4468 | | 2.0451 | 3.4109 | 2.7713 | 1.0349 | H4 | 1.0902 | 2.1464 | 2.0451 | | 2.4857 | 3.1230 | 2.9240 | H5 | 2.1778 | 1.0861 | 3.4109 | 2.4857 | | 1.8585 | 3.6472 | H6 | 2.1787 | 1.0896 | 2.7713 | 3.1230 | 1.8585 | | 2.4591 | H7 | 1.9708 | 2.5709 | 1.0349 | 2.9240 | 3.6472 | 2.4591 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.421 |
|
C1 |
C2 |
H6 |
121.225 |
C1 |
N3 |
H7 |
112.248 |
|
C2 |
C1 |
N3 |
126.888 |
C2 |
C1 |
H4 |
118.174 |
|
N3 |
C1 |
H4 |
114.938 |
H5 |
C2 |
H6 |
117.354 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability