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 | -285.924511 |
Energy at 298.15K | -285.935611 |
Nuclear repulsion energy | 248.271372 |
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 | 3992 | 3604 | 51.44 | |||
2 | A | 3849 | 3475 | 55.69 | |||
3 | A | 3295 | 2975 | 36.62 | |||
4 | A | 3289 | 2969 | 2.94 | |||
5 | A | 3263 | 2946 | 56.54 | |||
6 | A | 3259 | 2943 | 22.94 | |||
7 | A | 3200 | 2890 | 20.00 | |||
8 | A | 3193 | 2883 | 47.60 | |||
9 | A | 3187 | 2878 | 31.79 | |||
10 | A | 1864 | 1683 | 349.68 | |||
11 | A | 1821 | 1644 | 91.02 | |||
12 | A | 1670 | 1507 | 19.43 | |||
13 | A | 1659 | 1498 | 12.22 | |||
14 | A | 1650 | 1490 | 2.69 | |||
15 | A | 1645 | 1485 | 1.80 | |||
16 | A | 1588 | 1434 | 36.92 | |||
17 | A | 1566 | 1414 | 5.37 | |||
18 | A | 1563 | 1411 | 52.27 | |||
19 | A | 1477 | 1334 | 0.17 | |||
20 | A | 1433 | 1294 | 155.95 | |||
21 | A | 1326 | 1197 | 6.72 | |||
22 | A | 1253 | 1131 | 17.95 | |||
23 | A | 1228 | 1109 | 0.42 | |||
24 | A | 1200 | 1084 | 7.85 | |||
25 | A | 1066 | 963 | 0.14 | |||
26 | A | 1048 | 946 | 6.09 | |||
27 | A | 989 | 893 | 1.67 | |||
28 | A | 867 | 783 | 113.76 | |||
29 | A | 826 | 746 | 1.15 | |||
30 | A | 691 | 623 | 227.92 | |||
31 | A | 675 | 609 | 10.50 | |||
32 | A | 566 | 511 | 101.15 | |||
33 | A | 522 | 471 | 4.75 | |||
34 | A | 356 | 321 | 0.79 | |||
35 | A | 315 | 284 | 9.44 | |||
36 | A | 263 | 238 | 2.23 | |||
37 | A | 260 | 235 | 4.71 | |||
38 | A | 234 | 211 | 0.63 | |||
39 | A | 19 | 17 | 9.89 |
A | B | C |
---|---|---|
0.16471 | 0.08760 | 0.08448 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.354 | 1.268 | -0.021 |
H2 | 0.848 | 2.166 | -0.358 |
H3 | 1.419 | 1.302 | 1.058 |
H4 | 2.358 | 1.275 | -0.430 |
C5 | 1.355 | -1.268 | -0.024 |
H6 | 0.848 | -2.165 | -0.364 |
H7 | 1.419 | -1.304 | 1.055 |
C8 | 0.609 | 0.001 | -0.466 |
H9 | 0.536 | 0.002 | -1.550 |
N10 | -1.822 | 0.001 | -0.749 |
H11 | -2.748 | 0.001 | -0.392 |
H12 | -1.691 | 0.003 | -1.730 |
C13 | -0.788 | -0.000 | 0.124 |
O14 | -0.972 | -0.002 | 1.339 |
H15 | 2.358 | -1.273 | -0.433 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | N10 | H11 | H12 | C13 | O14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0843 | 1.0818 | 1.0838 | 2.5359 | 3.4866 | 2.7889 | 1.5362 | 2.1472 | 3.4962 | 4.3096 | 3.7147 | 2.4940 | 2.9796 | 2.7633 | H2 | 1.0843 | 1.7547 | 1.7549 | 3.4866 | 4.3301 | 3.7897 | 2.1807 | 2.4897 | 3.4589 | 4.1971 | 3.6066 | 2.7567 | 3.3005 | 3.7566 | H3 | 1.0818 | 1.7547 | 1.7601 | 2.7889 | 3.7897 | 2.6057 | 2.1617 | 3.0450 | 3.9322 | 4.5999 | 4.3747 | 2.7273 | 2.7382 | 3.1204 | H4 | 1.0838 | 1.7549 | 1.7601 | 2.7633 | 3.7566 | 3.1204 | 2.1640 | 2.4889 | 4.3811 | 5.2625 | 4.4391 | 3.4395 | 3.9816 | 2.5479 | C5 | 2.5359 | 3.4866 | 2.7889 | 2.7633 | 1.0843 | 1.0818 | 1.5362 | 2.1472 | 3.4966 | 4.3100 | 3.7154 | 2.4940 | 2.9793 | 1.0838 | H6 | 3.4866 | 4.3301 | 3.7897 | 3.7566 | 1.0843 | 1.7547 | 2.1807 | 2.4897 | 3.4595 | 4.1978 | 3.6077 | 2.7567 | 3.3000 | 1.7549 | H7 | 2.7889 | 3.7897 | 2.6057 | 3.1204 | 1.0818 | 1.7547 | 2.1617 | 3.0450 | 3.9325 | 4.6003 | 4.3752 | 2.7273 | 2.7378 | 1.7601 | C8 | 1.5362 | 2.1807 | 2.1617 | 2.1640 | 1.5362 | 2.1807 | 2.1617 | 1.0860 | 2.4474 | 3.3579 | 2.6250 | 1.5170 | 2.4003 | 2.1640 | H9 | 2.1472 | 2.4897 | 3.0450 | 2.4889 | 2.1472 | 2.4897 | 3.0450 | 1.0860 | 2.4895 | 3.4815 | 2.2343 | 2.1342 | 3.2590 | 2.4889 | N10 | 3.4962 | 3.4589 | 3.9322 | 4.3811 | 3.4966 | 3.4595 | 3.9325 | 2.4474 | 2.4895 | 0.9927 | 0.9894 | 1.3537 | 2.2549 | 4.3814 | H11 | 4.3096 | 4.1971 | 4.5999 | 5.2625 | 4.3100 | 4.1978 | 4.6003 | 3.3579 | 3.4815 | 0.9927 | 1.7049 | 2.0268 | 2.4800 | 5.2629 | H12 | 3.7147 | 3.6066 | 4.3747 | 4.4391 | 3.7154 | 3.6077 | 4.3752 | 2.6250 | 2.2343 | 0.9894 | 1.7049 | 2.0630 | 3.1527 | 4.4396 | C13 | 2.4940 | 2.7567 | 2.7273 | 3.4395 | 2.4940 | 2.7567 | 2.7273 | 1.5170 | 2.1342 | 1.3537 | 2.0268 | 2.0630 | 1.2288 | 3.4395 | O14 | 2.9796 | 3.3005 | 2.7382 | 3.9816 | 2.9793 | 3.3000 | 2.7378 | 2.4003 | 3.2590 | 2.2549 | 2.4800 | 3.1527 | 1.2288 | 3.9813 | H15 | 2.7633 | 3.7566 | 3.1204 | 2.5479 | 1.0838 | 1.7549 | 1.7601 | 2.1640 | 2.4889 | 4.3814 | 5.2629 | 4.4396 | 3.4395 | 3.9813 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C8 | C5 | 111.249 | C1 | C8 | H9 | 108.725 | |
C1 | C8 | C13 | 109.536 | H2 | C1 | H3 | 108.200 | |
H2 | C1 | H4 | 108.080 | H2 | C1 | C8 | 111.478 | |
H3 | C1 | H4 | 108.728 | H3 | C1 | C8 | 110.105 | |
H4 | C1 | C8 | 110.171 | C5 | C8 | H9 | 108.724 | |
C5 | C8 | C13 | 109.538 | H6 | C5 | H7 | 108.199 | |
H6 | C5 | C8 | 111.477 | H6 | C5 | H15 | 108.080 | |
H7 | C5 | C8 | 110.104 | H7 | C5 | H15 | 108.729 | |
C8 | C5 | H15 | 110.172 | C8 | C13 | N10 | 116.871 | |
C8 | C13 | O14 | 121.547 | H9 | C8 | C13 | 109.030 | |
N10 | C13 | O14 | 121.582 | H11 | N10 | H12 | 118.668 | |
H11 | N10 | C13 | 118.691 | H12 | N10 | C13 | 122.641 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.439 | -0.200 | ||
2 | H | 0.158 | 0.034 | ||
3 | H | 0.195 | 0.067 | ||
4 | H | 0.157 | 0.065 | ||
5 | C | -0.439 | -0.201 | ||
6 | H | 0.158 | 0.034 | ||
7 | H | 0.195 | 0.067 | ||
8 | C | -0.278 | 0.044 | ||
9 | H | 0.159 | -0.003 | ||
10 | N | -0.936 | -1.228 | ||
11 | H | 0.387 | 0.497 | ||
12 | H | 0.376 | 0.454 | ||
13 | C | 0.778 | 1.060 | ||
14 | O | -0.630 | -0.755 | ||
15 | H | 0.157 | 0.065 |
x | y | z | Total | |
---|---|---|---|---|
0.187 | 0.007 | -4.249 | 4.253 | |
CHELPG | 0.198 | 0.007 | -4.249 | 4.253 |
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.358 | -0.000 | 0.196 |
y | -0.000 | 5.863 | -0.003 |
z | 0.196 | -0.003 | 7.282 |
<r2> | 172.870 |
---|---|
(<r2>)1/2 | 13.148 |