Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -363.612057 |
Energy at 298.15K | -363.620489 |
HF Energy | -363.612057 |
Nuclear repulsion energy | 398.698047 |
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' | 3726 | 3726 | 67.70 | |||
2 | A' | 3327 | 3327 | 5.59 | |||
3 | A' | 3300 | 3300 | 1.27 | |||
4 | A' | 3253 | 3253 | 27.56 | |||
5 | A' | 3236 | 3236 | 39.56 | |||
6 | A' | 3222 | 3222 | 5.17 | |||
7 | A' | 3214 | 3214 | 0.57 | |||
8 | A' | 1694 | 1694 | 2.00 | |||
9 | A' | 1653 | 1653 | 1.02 | |||
10 | A' | 1573 | 1573 | 9.43 | |||
11 | A' | 1535 | 1535 | 3.13 | |||
12 | A' | 1506 | 1506 | 34.91 | |||
13 | A' | 1466 | 1466 | 5.72 | |||
14 | A' | 1416 | 1416 | 51.70 | |||
15 | A' | 1393 | 1393 | 7.73 | |||
16 | A' | 1325 | 1325 | 3.40 | |||
17 | A' | 1287 | 1287 | 12.43 | |||
18 | A' | 1251 | 1251 | 3.78 | |||
19 | A' | 1200 | 1200 | 0.86 | |||
20 | A' | 1163 | 1163 | 1.54 | |||
21 | A' | 1128 | 1128 | 32.70 | |||
22 | A' | 1099 | 1099 | 11.92 | |||
23 | A' | 1043 | 1043 | 8.41 | |||
24 | A' | 916 | 916 | 6.62 | |||
25 | A' | 889 | 889 | 0.93 | |||
26 | A' | 775 | 775 | 2.49 | |||
27 | A' | 615 | 615 | 1.42 | |||
28 | A' | 549 | 549 | 0.07 | |||
29 | A' | 396 | 396 | 4.66 | |||
30 | A" | 1023 | 1023 | 0.03 | |||
31 | A" | 984 | 984 | 5.64 | |||
32 | A" | 918 | 918 | 3.39 | |||
33 | A" | 895 | 895 | 1.19 | |||
34 | A" | 811 | 811 | 75.86 | |||
35 | A" | 785 | 785 | 118.24 | |||
36 | A" | 764 | 764 | 9.29 | |||
37 | A" | 624 | 624 | 14.72 | |||
38 | A" | 594 | 594 | 0.90 | |||
39 | A" | 556 | 556 | 93.31 | |||
40 | A" | 436 | 436 | 14.92 | |||
41 | A" | 252 | 252 | 0.57 | |||
42 | A" | 220 | 220 | 11.33 |
A | B | C |
---|---|---|
0.12854 | 0.05411 | 0.03808 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.102 | 1.563 | 0.000 |
C2 | -2.264 | 0.798 | 0.000 |
C3 | -1.931 | -0.539 | 0.000 |
C4 | 0.428 | -1.686 | 0.000 |
C5 | 1.793 | -1.399 | 0.000 |
C6 | 2.259 | -0.062 | 0.000 |
C7 | 1.371 | 1.013 | 0.000 |
C8 | 0.000 | 0.718 | 0.000 |
C9 | -0.493 | -0.619 | 0.000 |
H10 | -1.066 | 2.569 | 0.000 |
H11 | -3.236 | 1.265 | 0.000 |
H12 | -2.625 | -1.364 | 0.000 |
H13 | 0.081 | -2.713 | 0.000 |
H14 | 2.514 | -2.210 | 0.000 |
H15 | 3.328 | 0.127 | 0.000 |
H16 | 1.734 | 2.036 | 0.000 |
N1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3911 | 2.2594 | 3.5911 | 4.1419 | 3.7337 | 2.5335 | 1.3887 | 2.2654 | 1.0070 | 2.1550 | 3.2996 | 4.4371 | 5.2260 | 4.6568 | 2.8749 | C2 | 1.3911 | 1.3779 | 3.6632 | 4.6137 | 4.6045 | 3.6414 | 2.2654 | 2.2685 | 2.1382 | 1.0785 | 2.1922 | 4.2226 | 5.6462 | 5.6320 | 4.1850 | C3 | 2.2594 | 1.3779 | 2.6232 | 3.8217 | 4.2172 | 3.6484 | 2.3038 | 1.4406 | 3.2263 | 2.2266 | 1.0783 | 2.9624 | 4.7488 | 5.3007 | 4.4786 | C4 | 3.5911 | 3.6632 | 2.6232 | 1.3941 | 2.4469 | 2.8585 | 2.4415 | 1.4094 | 4.5099 | 4.7049 | 3.0702 | 1.0851 | 2.1507 | 3.4194 | 3.9438 | C5 | 4.1419 | 4.6137 | 3.8217 | 1.3941 | 1.4159 | 2.4488 | 2.7743 | 2.4149 | 4.8911 | 5.6912 | 4.4178 | 2.1584 | 1.0851 | 2.1646 | 3.4356 | C6 | 3.7337 | 4.6045 | 4.2172 | 2.4469 | 1.4159 | 1.3948 | 2.3903 | 2.8075 | 4.2409 | 5.6537 | 5.0547 | 3.4315 | 2.1623 | 1.0852 | 2.1631 | C7 | 2.5335 | 3.6414 | 3.6484 | 2.8585 | 2.4488 | 1.3948 | 1.4024 | 2.4770 | 2.8917 | 4.6142 | 4.6495 | 3.9436 | 3.4194 | 2.1481 | 1.0853 | C8 | 1.3887 | 2.2654 | 2.3038 | 2.4415 | 2.7743 | 2.3903 | 1.4024 | 1.4246 | 2.1364 | 3.2822 | 3.3504 | 3.4325 | 3.8591 | 3.3799 | 2.1778 | C9 | 2.2654 | 2.2685 | 1.4406 | 1.4094 | 2.4149 | 2.8075 | 2.4770 | 1.4246 | 3.2394 | 3.3282 | 2.2589 | 2.1718 | 3.4017 | 3.8924 | 3.4646 | H10 | 1.0070 | 2.1382 | 3.2263 | 4.5099 | 4.8911 | 4.2409 | 2.8917 | 2.1364 | 3.2394 | 2.5320 | 4.2311 | 5.4060 | 5.9715 | 5.0272 | 2.8502 | H11 | 2.1550 | 1.0785 | 2.2266 | 4.7049 | 5.6912 | 5.6537 | 4.6142 | 3.2822 | 3.3282 | 2.5320 | 2.6992 | 5.1798 | 6.7188 | 6.6621 | 5.0295 | H12 | 3.2996 | 2.1922 | 1.0783 | 3.0702 | 4.4178 | 5.0547 | 4.6495 | 3.3504 | 2.2589 | 4.2311 | 2.6992 | 3.0234 | 5.2082 | 6.1366 | 5.5279 | H13 | 4.4371 | 4.2226 | 2.9624 | 1.0851 | 2.1584 | 3.4315 | 3.9436 | 3.4325 | 2.1718 | 5.4060 | 5.1798 | 3.0234 | 2.4852 | 4.3142 | 5.0289 | H14 | 5.2260 | 5.6462 | 4.7488 | 2.1507 | 1.0851 | 2.1623 | 3.4194 | 3.8591 | 3.4017 | 5.9715 | 6.7188 | 5.2082 | 2.4852 | 2.4741 | 4.3167 | H15 | 4.6568 | 5.6320 | 5.3007 | 3.4194 | 2.1646 | 1.0852 | 2.1481 | 3.3799 | 3.8924 | 5.0272 | 6.6621 | 6.1366 | 4.3142 | 2.4741 | 2.4870 | H16 | 2.8749 | 4.1850 | 4.4786 | 3.9438 | 3.4356 | 2.1631 | 1.0853 | 2.1778 | 3.4646 | 2.8502 | 5.0295 | 5.5279 | 5.0289 | 4.3167 | 2.4870 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 109.359 | N1 | C2 | H11 | 121.004 | |
N1 | C8 | C7 | 130.374 | N1 | C8 | C9 | 107.259 | |
C2 | N1 | C8 | 109.165 | C2 | N1 | H10 | 125.395 | |
C2 | C3 | C9 | 107.175 | C2 | C3 | H12 | 125.945 | |
C3 | C2 | H11 | 129.637 | C3 | C9 | C4 | 133.982 | |
C3 | C9 | C8 | 107.043 | C4 | C5 | C6 | 121.095 | |
C4 | C5 | H14 | 119.823 | C4 | C9 | C8 | 118.975 | |
C5 | C4 | C9 | 118.944 | C5 | C4 | H13 | 120.547 | |
C5 | C6 | C7 | 121.202 | C5 | C6 | H15 | 119.286 | |
C6 | C5 | H14 | 119.081 | C6 | C7 | C8 | 117.416 | |
C6 | C7 | H16 | 120.918 | C7 | C6 | H15 | 119.511 | |
C7 | C8 | C9 | 122.367 | C8 | N1 | H10 | 125.440 | |
C8 | C7 | H16 | 121.667 | C9 | C3 | H12 | 126.880 | |
C9 | C4 | H13 | 120.508 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.474 | |||
2 | C | -0.198 | |||
3 | C | -0.382 | |||
4 | C | -0.383 | |||
5 | C | -0.251 | |||
6 | C | -0.214 | |||
7 | C | -0.334 | |||
8 | C | 0.245 | |||
9 | C | 0.261 | |||
10 | H | 0.324 | |||
11 | H | 0.249 | |||
12 | H | 0.252 | |||
13 | H | 0.236 | |||
14 | H | 0.222 | |||
15 | H | 0.222 | |||
16 | H | 0.227 |
x | y | z | Total | |
---|---|---|---|---|
-0.795 | 2.006 | 0.000 | 2.157 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 17.583 | -1.501 | 0.000 |
y | -1.501 | 14.214 | 0.000 |
z | 0.000 | 0.000 | 5.382 |
<r2> | 283.930 |
---|---|
(<r2>)1/2 | 16.850 |