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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -52.462953 |
Energy at 298.15K | -52.473953 |
Nuclear repulsion energy | 137.703980 |
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 | 4011 | 3616 | 47.65 | |||
2 | A | 3851 | 3471 | 55.40 | |||
3 | A | 3324 | 2996 | 95.02 | |||
4 | A | 3316 | 2989 | 5.28 | |||
5 | A | 3289 | 2965 | 112.41 | |||
6 | A | 3283 | 2960 | 38.69 | |||
7 | A | 3237 | 2918 | 55.26 | |||
8 | A | 3210 | 2893 | 29.60 | |||
9 | A | 3208 | 2891 | 77.22 | |||
10 | A | 1822 | 1642 | 361.80 | |||
11 | A | 1790 | 1613 | 105.95 | |||
12 | A | 1651 | 1488 | 18.84 | |||
13 | A | 1640 | 1478 | 12.65 | |||
14 | A | 1632 | 1471 | 3.25 | |||
15 | A | 1626 | 1465 | 2.05 | |||
16 | A | 1569 | 1415 | 28.08 | |||
17 | A | 1559 | 1406 | 54.55 | |||
18 | A | 1552 | 1399 | 3.95 | |||
19 | A | 1466 | 1321 | 0.05 | |||
20 | A | 1406 | 1268 | 184.74 | |||
21 | A | 1315 | 1185 | 10.46 | |||
22 | A | 1237 | 1115 | 21.52 | |||
23 | A | 1230 | 1109 | 0.02 | |||
24 | A | 1188 | 1071 | 9.23 | |||
25 | A | 1066 | 961 | 0.27 | |||
26 | A | 1036 | 934 | 4.83 | |||
27 | A | 992 | 894 | 0.47 | |||
28 | A | 837 | 754 | 72.37 | |||
29 | A | 819 | 739 | 0.19 | |||
30 | A | 665 | 599 | 223.91 | |||
31 | A | 657 | 592 | 10.21 | |||
32 | A | 554 | 499 | 133.80 | |||
33 | A | 506 | 456 | 4.88 | |||
34 | A | 345 | 311 | 0.88 | |||
35 | A | 305 | 275 | 9.47 | |||
36 | A | 256 | 231 | 2.31 | |||
37 | A | 255 | 230 | 4.62 | |||
38 | A | 232 | 209 | 1.04 | |||
39 | A | 24 | 22 | 10.32 |
A | B | C |
---|---|---|
0.16193 | 0.08563 | 0.08274 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.355 | 1.277 | -0.033 |
H2 | 0.835 | 2.181 | -0.351 |
H3 | 1.452 | 1.305 | 1.050 |
H4 | 2.352 | 1.286 | -0.473 |
C5 | 1.355 | -1.277 | -0.034 |
H6 | 0.835 | -2.180 | -0.353 |
H7 | 1.452 | -1.306 | 1.049 |
C8 | 0.596 | 0.000 | -0.470 |
H9 | 0.497 | 0.001 | -1.555 |
N10 | -1.870 | 0.000 | -0.718 |
H11 | -2.793 | 0.000 | -0.338 |
H12 | -1.752 | 0.001 | -1.706 |
C13 | -0.805 | -0.000 | 0.151 |
O14 | -0.982 | -0.001 | 1.381 |
H15 | 2.352 | -1.285 | -0.474 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | N10 | H11 | H12 | C13 | O14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0904 | 1.0872 | 1.0897 | 2.5539 | 3.5110 | 2.8018 | 1.5484 | 2.1639 | 3.5355 | 4.3513 | 3.7525 | 2.5158 | 3.0155 | 2.7845 | H2 | 1.0904 | 1.7637 | 1.7653 | 3.5110 | 4.3613 | 3.8076 | 2.1968 | 2.5132 | 3.4935 | 4.2332 | 3.6439 | 2.7743 | 3.3259 | 3.7854 | H3 | 1.0872 | 1.7637 | 1.7692 | 2.8018 | 3.8076 | 2.6110 | 2.1780 | 3.0656 | 3.9826 | 4.6532 | 4.4226 | 2.7575 | 2.7817 | 3.1373 | H4 | 1.0897 | 1.7653 | 1.7692 | 2.7845 | 3.7854 | 3.1374 | 2.1762 | 2.5021 | 4.4197 | 5.3051 | 4.4731 | 3.4649 | 4.0258 | 2.5710 | C5 | 2.5539 | 3.5110 | 2.8018 | 2.7845 | 1.0904 | 1.0872 | 1.5483 | 2.1639 | 3.5356 | 4.3516 | 3.7529 | 2.5158 | 3.0154 | 1.0897 | H6 | 3.5110 | 4.3613 | 3.8076 | 3.7854 | 1.0904 | 1.7637 | 2.1968 | 2.5131 | 3.4938 | 4.2337 | 3.6445 | 2.7744 | 3.3259 | 1.7653 | H7 | 2.8018 | 3.8076 | 2.6110 | 3.1374 | 1.0872 | 1.7637 | 2.1779 | 3.0656 | 3.9826 | 4.6533 | 4.4228 | 2.7574 | 2.7815 | 1.7692 | C8 | 1.5484 | 2.1968 | 2.1780 | 2.1762 | 1.5483 | 2.1968 | 2.1779 | 1.0901 | 2.4783 | 3.3919 | 2.6535 | 1.5317 | 2.4319 | 2.1761 | H9 | 2.1639 | 2.5132 | 3.0656 | 2.5021 | 2.1639 | 2.5131 | 3.0656 | 1.0901 | 2.5109 | 3.5085 | 2.2541 | 2.1459 | 3.2878 | 2.5022 | N10 | 3.5355 | 3.4935 | 3.9826 | 4.4197 | 3.5356 | 3.4938 | 3.9826 | 2.4783 | 2.5109 | 0.9985 | 0.9955 | 1.3744 | 2.2792 | 4.4199 | H11 | 4.3513 | 4.2332 | 4.6532 | 5.3051 | 4.3516 | 4.2337 | 4.6533 | 3.3919 | 3.5085 | 0.9985 | 1.7194 | 2.0481 | 2.4978 | 5.3053 | H12 | 3.7525 | 3.6439 | 4.4226 | 4.4731 | 3.7529 | 3.6445 | 4.4228 | 2.6535 | 2.2541 | 0.9955 | 1.7194 | 2.0846 | 3.1820 | 4.4735 | C13 | 2.5158 | 2.7743 | 2.7575 | 3.4649 | 2.5158 | 2.7744 | 2.7574 | 1.5317 | 2.1459 | 1.3744 | 2.0481 | 2.0846 | 1.2432 | 3.4649 | O14 | 3.0155 | 3.3259 | 2.7817 | 4.0258 | 3.0154 | 3.3259 | 2.7815 | 2.4319 | 3.2878 | 2.2792 | 2.4978 | 3.1820 | 1.2432 | 4.0257 | H15 | 2.7845 | 3.7854 | 3.1373 | 2.5710 | 1.0897 | 1.7653 | 1.7692 | 2.1761 | 2.5022 | 4.4199 | 5.3053 | 4.4735 | 3.4649 | 4.0257 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C8 | C5 | 111.120 | C1 | C8 | H9 | 108.963 | |
C1 | C8 | C13 | 109.529 | H2 | C1 | H3 | 108.181 | |
H2 | C1 | H4 | 108.143 | H2 | C1 | C8 | 111.542 | |
H3 | C1 | H4 | 108.727 | H3 | C1 | C8 | 110.231 | |
H4 | C1 | C8 | 109.939 | C5 | C8 | H9 | 108.963 | |
C5 | C8 | C13 | 109.531 | H6 | C5 | H7 | 108.181 | |
H6 | C5 | C8 | 111.542 | H6 | C5 | H15 | 108.143 | |
H7 | C5 | C8 | 110.231 | H7 | C5 | H15 | 108.726 | |
C8 | C5 | H15 | 109.939 | C8 | C13 | N10 | 116.922 | |
C8 | C13 | O14 | 122.077 | H9 | C8 | C13 | 108.693 | |
N10 | C13 | O14 | 121.001 | H11 | N10 | H12 | 119.153 | |
H11 | N10 | C13 | 118.467 | H12 | N10 | C13 | 122.379 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.386 | |||
2 | H | 0.118 | |||
3 | H | 0.146 | |||
4 | H | 0.121 | |||
5 | C | -0.386 | |||
6 | H | 0.118 | |||
7 | H | 0.146 | |||
8 | C | 0.044 | |||
9 | H | 0.074 | |||
10 | N | -0.578 | |||
11 | H | 0.366 | |||
12 | H | 0.354 | |||
13 | C | 0.035 | |||
14 | O | -0.292 | |||
15 | H | 0.121 |
x | y | z | Total | |
---|---|---|---|---|
0.239 | 0.003 | -4.568 | 4.574 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.416 | -0.000 | 0.248 |
y | -0.000 | 6.208 | -0.001 |
z | 0.248 | -0.001 | 7.335 |
<r2> | 145.913 |
---|---|
(<r2>)1/2 | 12.079 |