Jump to
S1C2
Energy calculated at MP2/cc-pVTZ
| hartrees |
Energy at 0K | -251.352649 |
Energy at 298.15K | -251.367087 |
HF Energy | -250.276374 |
Nuclear repulsion energy | 260.385932 |
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/cc-pVTZ
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' |
3552 |
3372 |
0.54 |
|
|
|
2 |
A' |
3135 |
2977 |
52.27 |
|
|
|
3 |
A' |
3120 |
2963 |
9.52 |
|
|
|
4 |
A' |
3119 |
2961 |
43.16 |
|
|
|
5 |
A' |
3075 |
2919 |
15.33 |
|
|
|
6 |
A' |
3058 |
2904 |
25.34 |
|
|
|
7 |
A' |
2963 |
2813 |
123.13 |
|
|
|
8 |
A' |
1518 |
1442 |
3.38 |
|
|
|
9 |
A' |
1500 |
1424 |
6.27 |
|
|
|
10 |
A' |
1490 |
1415 |
7.95 |
|
|
|
11 |
A' |
1428 |
1356 |
2.09 |
|
|
|
12 |
A' |
1384 |
1314 |
0.42 |
|
|
|
13 |
A' |
1325 |
1258 |
0.77 |
|
|
|
14 |
A' |
1296 |
1231 |
2.55 |
|
|
|
15 |
A' |
1176 |
1117 |
4.55 |
|
|
|
16 |
A' |
1079 |
1025 |
4.14 |
|
|
|
17 |
A' |
1064 |
1010 |
8.35 |
|
|
|
18 |
A' |
929 |
882 |
1.88 |
|
|
|
19 |
A' |
882 |
837 |
15.73 |
|
|
|
20 |
A' |
844 |
802 |
0.72 |
|
|
|
21 |
A' |
789 |
749 |
73.62 |
|
|
|
22 |
A' |
546 |
518 |
16.88 |
|
|
|
23 |
A' |
430 |
409 |
5.69 |
|
|
|
24 |
A' |
411 |
391 |
1.39 |
|
|
|
25 |
A' |
250 |
238 |
1.37 |
|
|
|
26 |
A" |
3132 |
2974 |
13.68 |
|
|
|
27 |
A" |
3119 |
2961 |
58.60 |
|
|
|
28 |
A" |
3075 |
2920 |
27.16 |
|
|
|
29 |
A" |
2963 |
2813 |
26.17 |
|
|
|
30 |
A" |
1506 |
1430 |
0.00 |
|
|
|
31 |
A" |
1486 |
1411 |
0.02 |
|
|
|
32 |
A" |
1478 |
1403 |
5.72 |
|
|
|
33 |
A" |
1384 |
1314 |
0.01 |
|
|
|
34 |
A" |
1365 |
1296 |
11.02 |
|
|
|
35 |
A" |
1352 |
1284 |
17.13 |
|
|
|
36 |
A" |
1305 |
1239 |
1.64 |
|
|
|
37 |
A" |
1197 |
1136 |
11.04 |
|
|
|
38 |
A" |
1175 |
1116 |
2.83 |
|
|
|
39 |
A" |
1159 |
1100 |
7.78 |
|
|
|
40 |
A" |
1084 |
1029 |
3.24 |
|
|
|
41 |
A" |
985 |
935 |
0.64 |
|
|
|
42 |
A" |
904 |
858 |
0.35 |
|
|
|
43 |
A" |
826 |
784 |
0.36 |
|
|
|
44 |
A" |
445 |
423 |
0.71 |
|
|
|
45 |
A" |
256 |
243 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 35279.0 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 33497.4 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/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.645 |
1.314 |
0.000 |
H2 |
0.589 |
2.403 |
0.000 |
H3 |
1.705 |
1.047 |
0.000 |
C4 |
-0.014 |
0.746 |
1.253 |
C5 |
-0.014 |
0.746 |
-1.253 |
C6 |
-0.014 |
-0.774 |
-1.203 |
C7 |
-0.014 |
-0.774 |
1.203 |
N8 |
-0.706 |
-1.215 |
0.000 |
H9 |
-0.786 |
-2.223 |
0.000 |
H10 |
0.509 |
1.086 |
2.148 |
H11 |
0.509 |
1.086 |
-2.148 |
H12 |
-1.048 |
1.092 |
1.316 |
H13 |
-1.048 |
1.092 |
-1.316 |
H14 |
1.028 |
-1.129 |
-1.245 |
H15 |
1.028 |
-1.129 |
1.245 |
H16 |
-0.536 |
-1.179 |
-2.070 |
H17 |
-0.536 |
-1.179 |
2.070 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
C1 | | 1.0904 | 1.0936 | 1.5257 | 1.5257 | 2.4986 | 2.4986 | 2.8665 | 3.8150 | 2.1640 | 2.1640 | 2.1551 | 2.1551 | 2.7689 | 2.7689 | 3.4489 | 3.4489 |
H2 | 1.0904 | | 1.7561 | 2.1636 | 2.1636 | 3.4506 | 3.4506 | 3.8422 | 4.8256 | 2.5206 | 2.5206 | 2.4756 | 2.4756 | 3.7708 | 3.7708 | 4.2875 | 4.2875 | H3 | 1.0936 | 1.7561 | | 2.1491 | 2.1491 | 2.7789 | 2.7789 | 3.3057 | 4.1105 | 2.4588 | 2.4588 | 3.0514 | 3.0514 | 2.5971 | 2.5971 | 3.7768 | 3.7768 | C4 | 1.5257 | 2.1636 | 2.1491 | | 2.5063 | 2.8886 | 1.5207 | 2.4271 | 3.3131 | 1.0908 | 3.4576 | 1.0915 | 2.7906 | 3.2931 | 2.1453 | 3.8759 | 2.1550 | C5 | 1.5257 | 2.1636 | 2.1491 | 2.5063 | | 1.5207 | 2.8886 | 2.4271 | 3.3131 | 3.4576 | 1.0908 | 2.7906 | 1.0915 | 2.1453 | 3.2931 | 2.1550 | 3.8759 | C6 | 2.4986 | 3.4506 | 2.7789 | 2.8886 | 1.5207 | | 2.4066 | 1.4558 | 2.0349 | 3.8683 | 2.1509 | 3.3011 | 2.1362 | 1.1024 | 2.6849 | 1.0898 | 3.3396 | C7 | 2.4986 | 3.4506 | 2.7789 | 1.5207 | 2.8886 | 2.4066 | | 1.4558 | 2.0349 | 2.1509 | 3.8683 | 2.1362 | 3.3011 | 2.6849 | 1.1024 | 3.3396 | 1.0898 | N8 | 2.8665 | 3.8422 | 3.3057 | 2.4271 | 2.4271 | 1.4558 | 1.4558 | | 1.0113 | 3.3735 | 3.3735 | 2.6776 | 2.6776 | 2.1365 | 2.1365 | 2.0777 | 2.0777 | H9 | 3.8150 | 4.8256 | 4.1105 | 3.3131 | 3.3131 | 2.0349 | 2.0349 | 1.0113 | | 4.1516 | 4.1516 | 3.5761 | 3.5761 | 2.4571 | 2.4571 | 2.3321 | 2.3321 | H10 | 2.1640 | 2.5206 | 2.4588 | 1.0908 | 3.4576 | 3.8683 | 2.1509 | 3.3735 | 4.1516 | | 4.2954 | 1.7646 | 3.7972 | 4.0853 | 2.4477 | 4.9004 | 2.4955 | H11 | 2.1640 | 2.5206 | 2.4588 | 3.4576 | 1.0908 | 2.1509 | 3.8683 | 3.3735 | 4.1516 | 4.2954 | | 3.7972 | 1.7646 | 2.4477 | 4.0853 | 2.4955 | 4.9004 | H12 | 2.1551 | 2.4756 | 3.0514 | 1.0915 | 2.7906 | 3.3011 | 2.1362 | 2.6776 | 3.5761 | 1.7646 | 3.7972 | | 2.6318 | 3.9753 | 3.0411 | 4.1094 | 2.4473 | H13 | 2.1551 | 2.4756 | 3.0514 | 2.7906 | 1.0915 | 2.1362 | 3.3011 | 2.6776 | 3.5761 | 3.7972 | 1.7646 | 2.6318 | | 3.0411 | 3.9753 | 2.4473 | 4.1094 | H14 | 2.7689 | 3.7708 | 2.5971 | 3.2931 | 2.1453 | 1.1024 | 2.6849 | 2.1365 | 2.4571 | 4.0853 | 2.4477 | 3.9753 | 3.0411 | | 2.4906 | 1.7692 | 3.6665 | H15 | 2.7689 | 3.7708 | 2.5971 | 2.1453 | 3.2931 | 2.6849 | 1.1024 | 2.1365 | 2.4571 | 2.4477 | 4.0853 | 3.0411 | 3.9753 | 2.4906 | | 3.6665 | 1.7692 | H16 | 3.4489 | 4.2875 | 3.7768 | 3.8759 | 2.1550 | 1.0898 | 3.3396 | 2.0777 | 2.3321 | 4.9004 | 2.4955 | 4.1094 | 2.4473 | 1.7692 | 3.6665 | | 4.1409 | H17 | 3.4489 | 4.2875 | 3.7768 | 2.1550 | 3.8759 | 3.3396 | 1.0898 | 2.0777 | 2.3321 | 2.4955 | 4.9004 | 2.4473 | 4.1094 | 3.6665 | 1.7692 | 4.1409 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C4 |
C7 |
110.204 |
|
C1 |
C4 |
H10 |
110.498 |
C1 |
C4 |
H12 |
109.748 |
|
C1 |
C5 |
C6 |
110.204 |
C1 |
C5 |
H11 |
110.498 |
|
C1 |
C5 |
H13 |
109.748 |
H2 |
C1 |
H3 |
107.043 |
|
H2 |
C1 |
C4 |
110.488 |
H2 |
C1 |
C5 |
110.488 |
|
H3 |
C1 |
C4 |
109.149 |
H3 |
C1 |
C5 |
109.149 |
|
C4 |
C1 |
C5 |
110.443 |
C4 |
C7 |
N8 |
109.233 |
|
C4 |
C7 |
H15 |
108.694 |
C4 |
C7 |
H17 |
110.190 |
|
C5 |
C6 |
N8 |
109.233 |
C5 |
C6 |
H14 |
108.694 |
|
C5 |
C6 |
H16 |
110.190 |
C6 |
C5 |
H11 |
109.802 |
|
C6 |
C5 |
H13 |
108.612 |
C6 |
N8 |
C7 |
111.484 |
|
C6 |
N8 |
H9 |
109.823 |
C7 |
C4 |
H10 |
109.802 |
|
C7 |
C4 |
H12 |
108.612 |
C7 |
N8 |
H9 |
109.823 |
|
N8 |
C6 |
H14 |
112.534 |
N8 |
C6 |
H16 |
108.554 |
|
N8 |
C7 |
H15 |
112.534 |
N8 |
C7 |
H17 |
108.554 |
|
H10 |
C4 |
H12 |
107.925 |
H11 |
C5 |
H13 |
107.925 |
|
H14 |
C6 |
H16 |
107.619 |
H15 |
C7 |
H17 |
107.619 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/cc-pVTZ
| hartrees |
Energy at 0K | -251.351243 |
Energy at 298.15K | -251.365621 |
HF Energy | -250.274987 |
Nuclear repulsion energy | 259.870107 |
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/cc-pVTZ
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' |
3524 |
3346 |
0.31 |
|
|
|
2 |
A' |
3127 |
2969 |
62.39 |
|
|
|
3 |
A' |
3121 |
2963 |
28.73 |
|
|
|
4 |
A' |
3113 |
2956 |
28.19 |
|
|
|
5 |
A' |
3060 |
2905 |
60.19 |
|
|
|
6 |
A' |
3058 |
2904 |
14.55 |
|
|
|
7 |
A' |
3054 |
2900 |
9.77 |
|
|
|
8 |
A' |
1510 |
1433 |
2.82 |
|
|
|
9 |
A' |
1494 |
1419 |
10.09 |
|
|
|
10 |
A' |
1491 |
1416 |
4.03 |
|
|
|
11 |
A' |
1400 |
1330 |
2.31 |
|
|
|
12 |
A' |
1384 |
1315 |
2.64 |
|
|
|
13 |
A' |
1345 |
1277 |
0.15 |
|
|
|
14 |
A' |
1291 |
1226 |
7.66 |
|
|
|
15 |
A' |
1199 |
1138 |
3.15 |
|
|
|
16 |
A' |
1064 |
1010 |
0.98 |
|
|
|
17 |
A' |
1032 |
980 |
8.32 |
|
|
|
18 |
A' |
937 |
890 |
7.99 |
|
|
|
19 |
A' |
874 |
830 |
37.80 |
|
|
|
20 |
A' |
835 |
793 |
0.31 |
|
|
|
21 |
A' |
785 |
745 |
88.83 |
|
|
|
22 |
A' |
550 |
522 |
2.04 |
|
|
|
23 |
A' |
432 |
410 |
0.92 |
|
|
|
24 |
A' |
396 |
376 |
5.21 |
|
|
|
25 |
A' |
241 |
229 |
4.46 |
|
|
|
26 |
A" |
3126 |
2968 |
20.15 |
|
|
|
27 |
A" |
3113 |
2956 |
59.65 |
|
|
|
28 |
A" |
3059 |
2904 |
2.77 |
|
|
|
29 |
A" |
3053 |
2899 |
44.55 |
|
|
|
30 |
A" |
1497 |
1421 |
5.73 |
|
|
|
31 |
A" |
1491 |
1415 |
1.44 |
|
|
|
32 |
A" |
1472 |
1398 |
7.59 |
|
|
|
33 |
A" |
1383 |
1314 |
0.46 |
|
|
|
34 |
A" |
1373 |
1304 |
1.32 |
|
|
|
35 |
A" |
1353 |
1285 |
1.40 |
|
|
|
36 |
A" |
1308 |
1242 |
0.47 |
|
|
|
37 |
A" |
1227 |
1165 |
13.99 |
|
|
|
38 |
A" |
1153 |
1095 |
14.67 |
|
|
|
39 |
A" |
1126 |
1069 |
1.28 |
|
|
|
40 |
A" |
1081 |
1026 |
4.27 |
|
|
|
41 |
A" |
953 |
905 |
3.95 |
|
|
|
42 |
A" |
895 |
850 |
0.11 |
|
|
|
43 |
A" |
813 |
772 |
0.13 |
|
|
|
44 |
A" |
452 |
429 |
0.87 |
|
|
|
45 |
A" |
243 |
230 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 35244.6 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 33464.7 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/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.653 |
1.308 |
0.000 |
H2 |
0.607 |
2.398 |
0.000 |
H3 |
1.712 |
1.033 |
0.000 |
C4 |
-0.011 |
0.744 |
1.253 |
C5 |
-0.011 |
0.744 |
-1.253 |
C6 |
-0.011 |
-0.783 |
-1.207 |
C7 |
-0.011 |
-0.783 |
1.207 |
N8 |
-0.609 |
-1.341 |
0.000 |
H9 |
-1.604 |
-1.147 |
0.000 |
H10 |
0.502 |
1.095 |
2.150 |
H11 |
0.502 |
1.095 |
-2.150 |
H12 |
-1.044 |
1.100 |
1.310 |
H13 |
-1.044 |
1.100 |
-1.310 |
H14 |
1.021 |
-1.141 |
-1.258 |
H15 |
1.021 |
-1.141 |
1.258 |
H16 |
-0.533 |
-1.193 |
-2.072 |
H17 |
-0.533 |
-1.193 |
2.072 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
C1 | | 1.0904 | 1.0938 | 1.5260 | 1.5260 | 2.5045 | 2.5045 | 2.9343 | 3.3352 | 2.1661 | 2.1661 | 2.1537 | 2.1537 | 2.7785 | 2.7785 | 3.4577 | 3.4577 |
H2 | 1.0904 | | 1.7557 | 2.1647 | 2.1647 | 3.4579 | 3.4579 | 3.9312 | 4.1779 | 2.5165 | 2.5165 | 2.4750 | 2.4750 | 3.7790 | 3.7790 | 4.2994 | 4.2994 | H3 | 1.0938 | 1.7557 | | 2.1496 | 2.1496 | 2.7793 | 2.7793 | 3.3198 | 3.9683 | 2.4677 | 2.4677 | 3.0516 | 3.0516 | 2.6057 | 2.6057 | 3.7799 | 3.7799 | C4 | 1.5260 | 2.1647 | 2.1496 | | 2.5052 | 2.8952 | 1.5277 | 2.5044 | 2.7717 | 1.0919 | 3.4591 | 1.0937 | 2.7855 | 3.3051 | 2.1494 | 3.8827 | 2.1668 | C5 | 1.5260 | 2.1647 | 2.1496 | 2.5052 | | 1.5277 | 2.8952 | 2.5044 | 2.7717 | 3.4591 | 1.0919 | 2.7855 | 1.0937 | 2.1494 | 3.3051 | 2.1668 | 3.8827 | C6 | 2.5045 | 3.4579 | 2.7793 | 2.8952 | 1.5277 | | 2.4143 | 1.4579 | 2.0313 | 3.8808 | 2.1630 | 3.3085 | 2.1497 | 1.0938 | 2.6965 | 1.0900 | 3.3453 | C7 | 2.5045 | 3.4579 | 2.7793 | 1.5277 | 2.8952 | 2.4143 | | 1.4579 | 2.0313 | 2.1630 | 3.8808 | 2.1497 | 3.3085 | 2.6965 | 1.0938 | 3.3453 | 1.0900 | N8 | 2.9343 | 3.9312 | 3.3198 | 2.5044 | 2.5044 | 1.4579 | 1.4579 | | 1.0132 | 3.4334 | 3.4334 | 2.8034 | 2.8034 | 2.0687 | 2.0687 | 2.0783 | 2.0783 | H9 | 3.3352 | 4.1779 | 3.9683 | 2.7717 | 2.7717 | 2.0313 | 2.0313 | 1.0132 | | 3.7530 | 3.7530 | 2.6605 | 2.6605 | 2.9107 | 2.9107 | 2.3323 | 2.3323 | H10 | 2.1661 | 2.5165 | 2.4677 | 1.0919 | 3.4591 | 3.8808 | 2.1630 | 3.4334 | 3.7530 | | 4.3005 | 1.7597 | 3.7898 | 4.1092 | 2.4626 | 4.9122 | 2.5122 | H11 | 2.1661 | 2.5165 | 2.4677 | 3.4591 | 1.0919 | 2.1630 | 3.8808 | 3.4334 | 3.7530 | 4.3005 | | 3.7898 | 1.7597 | 2.4626 | 4.1092 | 2.5122 | 4.9122 | H12 | 2.1537 | 2.4750 | 3.0516 | 1.0937 | 2.7855 | 3.3085 | 2.1497 | 2.8034 | 2.6605 | 1.7597 | 3.7898 | | 2.6197 | 3.9850 | 3.0476 | 4.1172 | 2.4691 | H13 | 2.1537 | 2.4750 | 3.0516 | 2.7855 | 1.0937 | 2.1497 | 3.3085 | 2.8034 | 2.6605 | 3.7898 | 1.7597 | 2.6197 | | 3.0476 | 3.9850 | 2.4691 | 4.1172 | H14 | 2.7785 | 3.7790 | 2.6057 | 3.3051 | 2.1494 | 1.0938 | 2.6965 | 2.0687 | 2.9107 | 4.1092 | 2.4626 | 3.9850 | 3.0476 | | 2.5162 | 1.7551 | 3.6751 | H15 | 2.7785 | 3.7790 | 2.6057 | 2.1494 | 3.3051 | 2.6965 | 1.0938 | 2.0687 | 2.9107 | 2.4626 | 4.1092 | 3.0476 | 3.9850 | 2.5162 | | 3.6751 | 1.7551 | H16 | 3.4577 | 4.2994 | 3.7799 | 3.8827 | 2.1668 | 1.0900 | 3.3453 | 2.0783 | 2.3323 | 4.9122 | 2.5122 | 4.1172 | 2.4691 | 1.7551 | 3.6751 | | 4.1433 | H17 | 3.4577 | 4.2994 | 3.7799 | 2.1668 | 3.8827 | 3.3453 | 1.0900 | 2.0783 | 2.3323 | 2.5122 | 4.9122 | 2.4691 | 4.1172 | 3.6751 | 1.7551 | 4.1433 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C4 |
C7 |
110.200 |
|
C1 |
C4 |
H10 |
110.573 |
C1 |
C4 |
H12 |
109.490 |
|
C1 |
C5 |
C6 |
110.200 |
C1 |
C5 |
H11 |
110.573 |
|
C1 |
C5 |
H13 |
109.490 |
H2 |
C1 |
H3 |
106.992 |
|
H2 |
C1 |
C4 |
110.555 |
H2 |
C1 |
C5 |
110.555 |
|
H3 |
C1 |
C4 |
109.161 |
H3 |
C1 |
C5 |
109.161 |
|
C4 |
C1 |
C5 |
110.338 |
C4 |
C7 |
N8 |
114.008 |
|
C4 |
C7 |
H15 |
109.031 |
C4 |
C7 |
H17 |
110.626 |
|
C5 |
C6 |
N8 |
114.008 |
C5 |
C6 |
H14 |
109.031 |
|
C5 |
C6 |
H16 |
110.626 |
C6 |
C5 |
H11 |
110.204 |
|
C6 |
C5 |
H13 |
109.060 |
C6 |
N8 |
C7 |
111.786 |
|
C6 |
N8 |
H9 |
109.250 |
C7 |
C4 |
H10 |
110.204 |
|
C7 |
C4 |
H12 |
109.060 |
C7 |
N8 |
H9 |
109.250 |
|
N8 |
C6 |
H14 |
107.478 |
N8 |
C6 |
H16 |
108.449 |
|
N8 |
C7 |
H15 |
107.478 |
N8 |
C7 |
H17 |
108.449 |
|
H10 |
C4 |
H12 |
107.252 |
H11 |
C5 |
H13 |
107.252 |
|
H14 |
C6 |
H16 |
106.973 |
H15 |
C7 |
H17 |
106.973 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability