Vibrational Frequencies calculated at wB97X-D/6-311G**
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 |
3548 |
3394 |
0.03 |
|
|
|
2 |
A |
3187 |
3048 |
35.92 |
|
|
|
3 |
A |
3161 |
3024 |
10.51 |
|
|
|
4 |
A |
3101 |
2966 |
42.02 |
|
|
|
5 |
A |
3079 |
2945 |
27.04 |
|
|
|
6 |
A |
3072 |
2938 |
50.23 |
|
|
|
7 |
A |
3048 |
2915 |
32.36 |
|
|
|
8 |
A |
3024 |
2892 |
37.25 |
|
|
|
9 |
A |
3017 |
2885 |
47.53 |
|
|
|
10 |
A |
1747 |
1671 |
1.95 |
|
|
|
11 |
A |
1510 |
1444 |
5.99 |
|
|
|
12 |
A |
1499 |
1434 |
4.90 |
|
|
|
13 |
A |
1480 |
1416 |
9.20 |
|
|
|
14 |
A |
1476 |
1412 |
3.99 |
|
|
|
15 |
A |
1420 |
1358 |
0.97 |
|
|
|
16 |
A |
1403 |
1342 |
4.68 |
|
|
|
17 |
A |
1380 |
1320 |
4.13 |
|
|
|
18 |
A |
1358 |
1299 |
0.39 |
|
|
|
19 |
A |
1340 |
1281 |
0.19 |
|
|
|
20 |
A |
1267 |
1212 |
5.09 |
|
|
|
21 |
A |
1227 |
1174 |
14.07 |
|
|
|
22 |
A |
1210 |
1158 |
5.14 |
|
|
|
23 |
A |
1150 |
1100 |
15.09 |
|
|
|
24 |
A |
1117 |
1068 |
2.95 |
|
|
|
25 |
A |
1058 |
1012 |
4.31 |
|
|
|
26 |
A |
1016 |
971 |
7.14 |
|
|
|
27 |
A |
1013 |
969 |
0.40 |
|
|
|
28 |
A |
987 |
944 |
4.40 |
|
|
|
29 |
A |
924 |
884 |
9.69 |
|
|
|
30 |
A |
901 |
862 |
10.38 |
|
|
|
31 |
A |
864 |
826 |
11.49 |
|
|
|
32 |
A |
817 |
782 |
90.97 |
|
|
|
33 |
A |
764 |
731 |
36.38 |
|
|
|
34 |
A |
655 |
626 |
26.16 |
|
|
|
35 |
A |
531 |
508 |
1.21 |
|
|
|
36 |
A |
492 |
471 |
0.39 |
|
|
|
37 |
A |
399 |
382 |
1.12 |
|
|
|
38 |
A |
301 |
288 |
8.15 |
|
|
|
39 |
A |
160 |
153 |
1.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 29850.3 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 28551.8 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 wB97X-D/6-311G**
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
-1.476 |
2.047 |
0.142 |
C2 |
-0.816 |
1.187 |
0.060 |
H3 |
0.905 |
2.368 |
-0.096 |
C4 |
0.496 |
1.363 |
-0.054 |
H5 |
2.325 |
0.407 |
0.528 |
H6 |
1.856 |
0.106 |
-1.132 |
C7 |
1.459 |
0.207 |
-0.113 |
H8 |
0.641 |
-1.092 |
1.403 |
H9 |
1.393 |
-1.963 |
0.071 |
C10 |
0.774 |
-1.095 |
0.315 |
H11 |
-2.317 |
-0.208 |
-0.571 |
H12 |
-1.836 |
-0.378 |
1.102 |
C13 |
-1.447 |
-0.181 |
0.093 |
H14 |
-0.446 |
-1.266 |
-1.291 |
N15 |
-0.549 |
-1.272 |
-0.281 |
Atom - Atom Distances (Å)
|
H1 |
C2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
C13 |
H14 |
N15 |
H1 | | 1.0868 | 2.4136 | 2.0961 | 4.1573 | 4.0606 | 3.4733 | 3.9905 | 4.9307 | 3.8684 | 2.5098 | 2.6331 | 2.2289 | 3.7532 | 3.4718 |
C2 | 1.0868 | | 2.0926 | 1.3284 | 3.2700 | 3.1189 | 2.4832 | 3.0202 | 3.8473 | 2.7934 | 2.1443 | 2.1396 | 1.5077 | 2.8246 | 2.4972 | H3 | 2.4136 | 2.0926 | | 1.0861 | 2.5009 | 2.6635 | 2.2317 | 3.7803 | 4.3620 | 3.4904 | 4.1523 | 4.0609 | 3.4740 | 4.0568 | 3.9242 | C4 | 2.0961 | 1.3284 | 1.0861 | | 2.1441 | 2.1426 | 1.5058 | 2.8580 | 3.4469 | 2.5011 | 3.2634 | 3.1314 | 2.4866 | 3.0542 | 2.8437 | H5 | 4.1573 | 3.2700 | 2.5009 | 2.1441 | | 1.7510 | 1.0958 | 2.4179 | 2.5878 | 2.1698 | 4.8101 | 4.2732 | 3.8428 | 3.7129 | 3.4254 | H6 | 4.0606 | 3.1189 | 2.6635 | 2.1426 | 1.7510 | | 1.0983 | 3.0552 | 2.4377 | 2.1697 | 4.2227 | 4.3423 | 3.5351 | 2.6847 | 2.8995 | C7 | 3.4733 | 2.4832 | 2.2317 | 1.5058 | 1.0958 | 1.0983 | | 2.1566 | 2.1785 | 1.5321 | 3.8266 | 3.5602 | 2.9395 | 2.6805 | 2.4993 | H8 | 3.9905 | 3.0202 | 3.7803 | 2.8580 | 2.4179 | 3.0552 | 2.1566 | | 1.7600 | 1.0955 | 3.6647 | 2.5956 | 2.6281 | 2.9096 | 2.0696 | H9 | 4.9307 | 3.8473 | 4.3620 | 3.4469 | 2.5878 | 2.4377 | 2.1785 | 1.7600 | | 1.0934 | 4.1541 | 3.7415 | 3.3528 | 2.3914 | 2.0904 | C10 | 3.8684 | 2.7934 | 3.4904 | 2.5011 | 2.1698 | 2.1697 | 1.5321 | 1.0955 | 1.0934 | | 3.3361 | 2.8188 | 2.4124 | 2.0239 | 1.4617 | H11 | 2.5098 | 2.1443 | 4.1523 | 3.2634 | 4.8101 | 4.2227 | 3.8266 | 3.6647 | 4.1541 | 3.3361 | | 1.7487 | 1.0947 | 2.2672 | 2.0844 | H12 | 2.6331 | 2.1396 | 4.0609 | 3.1314 | 4.2732 | 4.3423 | 3.5602 | 2.5956 | 3.7415 | 2.8188 | 1.7487 | | 1.0986 | 2.9058 | 2.0900 | C13 | 2.2289 | 1.5077 | 3.4740 | 2.4866 | 3.8428 | 3.5351 | 2.9395 | 2.6281 | 3.3528 | 2.4124 | 1.0947 | 1.0986 | | 2.0236 | 1.4621 | H14 | 3.7532 | 2.8246 | 4.0568 | 3.0542 | 3.7129 | 2.6847 | 2.6805 | 2.9096 | 2.3914 | 2.0239 | 2.2672 | 2.9058 | 2.0236 | | 1.0149 | N15 | 3.4718 | 2.4972 | 3.9242 | 2.8437 | 3.4254 | 2.8995 | 2.4993 | 2.0696 | 2.0904 | 1.4617 | 2.0844 | 2.0900 | 1.4621 | 1.0149 | |
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