Jump to
S1C2
Energy calculated at MP2/CEP-121G*
| hartrees |
Energy at 0K | -23.976952 |
Energy at 298.15K | -23.982408 |
HF Energy | -23.551333 |
Nuclear repulsion energy | 40.195564 |
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/CEP-121G*
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' |
3453 |
3290 |
4.05 |
|
|
|
2 |
A' |
3197 |
3046 |
12.05 |
|
|
|
3 |
A' |
3074 |
2929 |
47.59 |
|
|
|
4 |
A' |
3064 |
2919 |
29.06 |
|
|
|
5 |
A' |
1672 |
1593 |
41.00 |
|
|
|
6 |
A' |
1515 |
1444 |
13.47 |
|
|
|
7 |
A' |
1452 |
1384 |
17.83 |
|
|
|
8 |
A' |
1414 |
1347 |
18.28 |
|
|
|
9 |
A' |
1306 |
1244 |
27.59 |
|
|
|
10 |
A' |
1084 |
1032 |
28.42 |
|
|
|
11 |
A' |
938 |
894 |
4.24 |
|
|
|
12 |
A' |
485 |
462 |
17.52 |
|
|
|
13 |
A" |
3152 |
3003 |
18.82 |
|
|
|
14 |
A" |
1513 |
1442 |
11.06 |
|
|
|
15 |
A" |
1126 |
1073 |
1.16 |
|
|
|
16 |
A" |
1096 |
1044 |
20.41 |
|
|
|
17 |
A" |
686 |
653 |
62.54 |
|
|
|
18 |
A" |
184 |
175 |
1.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15204.0 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 14486.3 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/CEP-121G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.051 |
-0.622 |
0.000 |
C2 |
0.000 |
0.461 |
0.000 |
N3 |
1.259 |
0.158 |
0.000 |
H4 |
-0.564 |
-1.600 |
0.000 |
H5 |
-1.693 |
-0.530 |
0.884 |
H6 |
-1.693 |
-0.530 |
-0.884 |
H7 |
-0.365 |
1.499 |
0.000 |
H8 |
1.810 |
1.026 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5089 | 2.4378 | 1.0921 | 1.0962 | 1.0962 | 2.2290 | 3.3021 |
C2 | 1.5089 | | 1.2945 | 2.1360 | 2.1514 | 2.1514 | 1.1004 | 1.8965 | N3 | 2.4378 | 1.2945 | | 2.5320 | 3.1570 | 3.1570 | 2.1056 | 1.0287 | H4 | 1.0921 | 2.1360 | 2.5320 | | 1.7887 | 1.7887 | 3.1047 | 3.5401 | H5 | 1.0962 | 2.1514 | 3.1570 | 1.7887 | | 1.7673 | 2.5808 | 3.9339 | H6 | 1.0962 | 2.1514 | 3.1570 | 1.7887 | 1.7673 | | 2.5808 | 3.9339 | H7 | 2.2290 | 1.1004 | 2.1056 | 3.1047 | 2.5808 | 2.5808 | | 2.2259 | H8 | 3.3021 | 1.8965 | 1.0287 | 3.5401 | 3.9339 | 3.9339 | 2.2259 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
120.627 |
|
C1 |
C2 |
H7 |
116.482 |
C2 |
C1 |
H4 |
109.372 |
|
C2 |
C1 |
H5 |
110.346 |
C2 |
C1 |
H6 |
110.346 |
|
C2 |
N3 |
H8 |
108.907 |
N3 |
C2 |
H7 |
122.891 |
|
H4 |
C1 |
H5 |
109.657 |
H4 |
C1 |
H6 |
109.657 |
|
H5 |
C1 |
H6 |
107.437 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/CEP-121G*
| hartrees |
Energy at 0K | -23.975078 |
Energy at 298.15K | -23.980481 |
HF Energy | -23.549901 |
Nuclear repulsion energy | 40.218627 |
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/CEP-121G*
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' |
3418 |
3256 |
9.26 |
|
|
|
2 |
A' |
3172 |
3022 |
35.34 |
|
|
|
3 |
A' |
3143 |
2995 |
20.58 |
|
|
|
4 |
A' |
3060 |
2916 |
11.82 |
|
|
|
5 |
A' |
1664 |
1585 |
40.32 |
|
|
|
6 |
A' |
1519 |
1447 |
28.42 |
|
|
|
7 |
A' |
1451 |
1382 |
20.83 |
|
|
|
8 |
A' |
1431 |
1363 |
5.04 |
|
|
|
9 |
A' |
1304 |
1242 |
49.21 |
|
|
|
10 |
A' |
1082 |
1031 |
19.69 |
|
|
|
11 |
A' |
916 |
873 |
2.73 |
|
|
|
12 |
A' |
488 |
465 |
9.33 |
|
|
|
13 |
A" |
3154 |
3005 |
14.70 |
|
|
|
14 |
A" |
1508 |
1437 |
11.07 |
|
|
|
15 |
A" |
1162 |
1107 |
52.32 |
|
|
|
16 |
A" |
1081 |
1030 |
8.60 |
|
|
|
17 |
A" |
670 |
638 |
9.67 |
|
|
|
18 |
A" |
155 |
147 |
0.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15188.4 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 14471.5 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 MP2/CEP-121G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.038 |
-0.618 |
0.000 |
C2 |
0.000 |
0.487 |
0.000 |
N3 |
1.288 |
0.368 |
0.000 |
H4 |
-0.562 |
-1.604 |
0.000 |
H5 |
-1.681 |
-0.531 |
0.883 |
H6 |
-1.681 |
-0.531 |
-0.883 |
H7 |
-0.387 |
1.512 |
0.000 |
H8 |
1.526 |
-0.636 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5163 | 2.5257 | 1.0949 | 1.0960 | 1.0960 | 2.2268 | 2.5638 |
C2 | 1.5163 | | 1.2931 | 2.1659 | 2.1550 | 2.1550 | 1.0948 | 1.8945 | N3 | 2.5257 | 1.2931 | | 2.7039 | 3.2249 | 3.2249 | 2.0279 | 1.0312 | H4 | 1.0949 | 2.1659 | 2.7039 | | 1.7838 | 1.7838 | 3.1207 | 2.3020 | H5 | 1.0960 | 2.1550 | 3.2249 | 1.7838 | | 1.7669 | 2.5746 | 3.3277 | H6 | 1.0960 | 2.1550 | 3.2249 | 1.7838 | 1.7669 | | 2.5746 | 3.3277 | H7 | 2.2268 | 1.0948 | 2.0279 | 3.1207 | 2.5746 | 2.5746 | | 2.8756 | H8 | 2.5638 | 1.8945 | 1.0312 | 2.3020 | 3.3277 | 3.3277 | 2.8756 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
127.885 |
|
C1 |
C2 |
H7 |
116.105 |
C2 |
C1 |
H4 |
111.064 |
|
C2 |
C1 |
H5 |
110.122 |
C2 |
C1 |
H6 |
110.122 |
|
C2 |
N3 |
H8 |
108.673 |
N3 |
C2 |
H7 |
116.010 |
|
H4 |
C1 |
H5 |
109.011 |
H4 |
C1 |
H6 |
109.011 |
|
H5 |
C1 |
H6 |
107.424 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability