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S1C2
Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
Geometric Data calculated at B3PW91/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at B3PW91/6-31G(2df,p)
| hartrees |
Energy at 0K | -233.611324 |
Energy at 298.15K | -233.622381 |
Nuclear repulsion energy | 199.526298 |
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 B3PW91/6-31G(2df,p)
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 |
3841 |
3692 |
9.95 |
|
|
|
2 |
A |
3140 |
3019 |
42.29 |
|
|
|
3 |
A |
3137 |
3016 |
32.88 |
|
|
|
4 |
A |
3132 |
3011 |
7.92 |
|
|
|
5 |
A |
3130 |
3009 |
4.03 |
|
|
|
6 |
A |
3112 |
2992 |
52.94 |
|
|
|
7 |
A |
3106 |
2986 |
2.57 |
|
|
|
8 |
A |
3052 |
2934 |
8.96 |
|
|
|
9 |
A |
3035 |
2918 |
28.94 |
|
|
|
10 |
A |
3030 |
2913 |
17.59 |
|
|
|
11 |
A |
1510 |
1451 |
7.06 |
|
|
|
12 |
A |
1500 |
1442 |
3.95 |
|
|
|
13 |
A |
1489 |
1432 |
2.06 |
|
|
|
14 |
A |
1476 |
1419 |
0.08 |
|
|
|
15 |
A |
1472 |
1415 |
0.01 |
|
|
|
16 |
A |
1463 |
1406 |
0.02 |
|
|
|
17 |
A |
1415 |
1361 |
4.47 |
|
|
|
18 |
A |
1399 |
1345 |
36.31 |
|
|
|
19 |
A |
1385 |
1332 |
14.71 |
|
|
|
20 |
A |
1364 |
1312 |
20.66 |
|
|
|
21 |
A |
1257 |
1209 |
23.39 |
|
|
|
22 |
A |
1243 |
1195 |
53.82 |
|
|
|
23 |
A |
1164 |
1119 |
53.90 |
|
|
|
24 |
A |
1038 |
998 |
1.51 |
|
|
|
25 |
A |
1022 |
983 |
8.89 |
|
|
|
26 |
A |
948 |
911 |
32.93 |
|
|
|
27 |
A |
946 |
909 |
0.00 |
|
|
|
28 |
A |
921 |
885 |
0.79 |
|
|
|
29 |
A |
907 |
872 |
0.12 |
|
|
|
30 |
A |
756 |
727 |
1.41 |
|
|
|
31 |
A |
459 |
441 |
9.91 |
|
|
|
32 |
A |
454 |
436 |
8.08 |
|
|
|
33 |
A |
405 |
389 |
0.39 |
|
|
|
34 |
A |
334 |
321 |
12.07 |
|
|
|
35 |
A |
332 |
319 |
0.94 |
|
|
|
36 |
A |
290 |
279 |
80.13 |
|
|
|
37 |
A |
262 |
252 |
0.07 |
|
|
|
38 |
A |
248 |
239 |
5.73 |
|
|
|
39 |
A |
188 |
181 |
2.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 29679.4 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 28533.7 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 B3PW91/6-31G(2df,p)
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.005 |
0.000 |
0.020 |
H2 |
1.746 |
1.271 |
-0.223 |
H3 |
0.213 |
2.154 |
-0.094 |
H4 |
0.640 |
1.316 |
-1.601 |
C5 |
0.687 |
1.260 |
-0.509 |
H6 |
-1.979 |
0.885 |
0.054 |
H7 |
-1.979 |
-0.886 |
0.054 |
H8 |
-1.612 |
-0.000 |
-1.442 |
C9 |
-1.484 |
-0.000 |
-0.355 |
H10 |
0.213 |
-2.154 |
-0.094 |
H11 |
1.746 |
-1.271 |
-0.223 |
H12 |
0.640 |
-1.316 |
-1.601 |
C13 |
0.687 |
-1.260 |
-0.509 |
H14 |
0.937 |
0.000 |
1.721 |
O15 |
0.015 |
-0.000 |
1.446 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
O15 |
C1 | | 2.1773 | 2.1682 | 2.1850 | 1.5316 | 2.1636 | 2.1636 | 2.1723 | 1.5261 | 2.1682 | 2.1773 | 2.1850 | 1.5316 | 1.9446 | 1.4270 |
H2 | 2.1773 | | 1.7740 | 1.7681 | 1.0969 | 3.7552 | 4.3130 | 3.7920 | 3.4740 | 3.7544 | 2.5412 | 3.1324 | 2.7579 | 2.4596 | 2.7200 | H3 | 2.1682 | 1.7740 | | 1.7769 | 1.0939 | 2.5372 | 3.7507 | 3.1290 | 2.7553 | 4.3084 | 3.7544 | 3.8071 | 3.4716 | 2.9082 | 2.6556 | H4 | 2.1850 | 1.7681 | 1.7769 | | 1.0950 | 3.1276 | 3.8003 | 2.6129 | 2.7918 | 3.8071 | 3.1325 | 2.6312 | 2.7980 | 3.5857 | 3.3778 | C5 | 1.5316 | 1.0969 | 1.0939 | 1.0950 | | 2.7505 | 3.4681 | 2.7831 | 2.5153 | 3.4717 | 2.7579 | 2.7980 | 2.5196 | 2.5732 | 2.4211 | H6 | 2.1636 | 3.7552 | 2.5372 | 3.1276 | 2.7505 | | 1.7711 | 1.7766 | 1.0938 | 3.7507 | 4.3130 | 3.8003 | 3.4681 | 3.4732 | 2.5883 | H7 | 2.1636 | 4.3130 | 3.7507 | 3.8003 | 3.4681 | 1.7711 | | 1.7766 | 1.0938 | 2.5372 | 3.7552 | 3.1277 | 2.7505 | 3.4732 | 2.5883 | H8 | 2.1723 | 3.7920 | 3.1290 | 2.6129 | 2.7831 | 1.7766 | 1.7766 | | 1.0938 | 3.1290 | 3.7920 | 2.6129 | 2.7831 | 4.0621 | 3.3152 | C9 | 1.5261 | 3.4740 | 2.7553 | 2.7918 | 2.5153 | 1.0938 | 1.0938 | 1.0938 | | 2.7553 | 3.4740 | 2.7919 | 2.5153 | 3.1896 | 2.3443 | H10 | 2.1682 | 3.7544 | 4.3084 | 3.8071 | 3.4717 | 3.7507 | 2.5372 | 3.1290 | 2.7553 | | 1.7740 | 1.7769 | 1.0939 | 2.9082 | 2.6557 | H11 | 2.1773 | 2.5412 | 3.7544 | 3.1325 | 2.7579 | 4.3130 | 3.7552 | 3.7920 | 3.4740 | 1.7740 | | 1.7681 | 1.0969 | 2.4596 | 2.7200 | H12 | 2.1850 | 3.1324 | 3.8071 | 2.6312 | 2.7980 | 3.8003 | 3.1277 | 2.6129 | 2.7919 | 1.7769 | 1.7681 | | 1.0950 | 3.5857 | 3.3778 | C13 | 1.5316 | 2.7579 | 3.4716 | 2.7980 | 2.5196 | 3.4681 | 2.7505 | 2.7831 | 2.5153 | 1.0939 | 1.0969 | 1.0950 | | 2.5732 | 2.4211 | H14 | 1.9446 | 2.4596 | 2.9082 | 3.5857 | 2.5732 | 3.4732 | 3.4732 | 4.0621 | 3.1896 | 2.9082 | 2.4596 | 3.5857 | 2.5732 | | 0.9615 | O15 | 1.4270 | 2.7200 | 2.6556 | 3.3778 | 2.4211 | 2.5883 | 2.5883 | 3.3152 | 2.3443 | 2.6557 | 2.7200 | 3.3778 | 2.4211 | 0.9615 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
H2 |
110.774 |
|
C1 |
C5 |
H3 |
110.235 |
C1 |
C5 |
H4 |
111.498 |
|
C1 |
C9 |
H6 |
110.252 |
C1 |
C9 |
H7 |
110.252 |
|
C1 |
C9 |
H8 |
110.944 |
C1 |
C13 |
H10 |
110.235 |
|
C1 |
C13 |
H11 |
110.774 |
C1 |
C13 |
H12 |
111.498 |
|
C1 |
O15 |
H14 |
107.410 |
H2 |
C5 |
H3 |
108.146 |
|
H2 |
C5 |
H4 |
107.535 |
H3 |
C5 |
H4 |
108.538 |
|
C5 |
C1 |
C9 |
110.695 |
C5 |
C1 |
C13 |
110.685 |
|
C5 |
C1 |
O15 |
109.786 |
H6 |
C9 |
H7 |
108.105 |
|
H6 |
C9 |
H8 |
108.607 |
H7 |
C9 |
H8 |
108.607 |
|
C9 |
C1 |
C13 |
110.695 |
C9 |
C1 |
O15 |
105.047 |
|
H10 |
C13 |
H11 |
108.146 |
H10 |
C13 |
H12 |
108.538 |
|
H11 |
C13 |
H12 |
107.535 |
C13 |
C1 |
O15 |
109.786 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.316 |
|
|
|
2 |
H |
0.124 |
|
|
|
3 |
H |
0.145 |
|
|
|
4 |
H |
0.136 |
|
|
|
5 |
C |
-0.461 |
|
|
|
6 |
H |
0.144 |
|
|
|
7 |
H |
0.144 |
|
|
|
8 |
H |
0.133 |
|
|
|
9 |
C |
-0.440 |
|
|
|
10 |
H |
0.145 |
|
|
|
11 |
H |
0.124 |
|
|
|
12 |
H |
0.136 |
|
|
|
13 |
C |
-0.461 |
|
|
|
14 |
H |
0.290 |
|
|
|
15 |
O |
-0.476 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.118 |
0.000 |
-0.827 |
1.391 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.136 |
0.000 |
2.641 |
y |
0.000 |
-32.872 |
0.000 |
z |
2.641 |
0.000 |
-33.546 |
|
Traceless |
| x | y | z |
x |
2.072 |
0.000 |
2.641 |
y |
0.000 |
-0.531 |
0.000 |
z |
2.641 |
0.000 |
-1.541 |
|
Polar |
3z2-r2 | -3.083 |
x2-y2 | 1.735 |
xy | 0.000 |
xz | 2.641 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.529 |
-0.003 |
0.133 |
y |
-0.003 |
7.246 |
0.001 |
z |
0.133 |
0.001 |
7.039 |
<r2> (average value of r
2) Å
2
<r2> |
124.999 |
(<r2>)1/2 |
11.180 |