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 | -229.792472 |
Energy at 298.15K | -229.805010 |
HF Energy | -229.792472 |
Nuclear repulsion energy | 195.045902 |
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 | 3667 | 3493 | 2.81 | |||
2 | A | 3649 | 3476 | 1.79 | |||
3 | A | 3562 | 3393 | 0.43 | |||
4 | A | 3559 | 3391 | 0.26 | |||
5 | A | 3150 | 3000 | 30.31 | |||
6 | A | 3137 | 2989 | 32.96 | |||
7 | A | 3115 | 2967 | 28.22 | |||
8 | A | 3062 | 2917 | 53.58 | |||
9 | A | 3058 | 2913 | 13.94 | |||
10 | A | 2951 | 2811 | 83.22 | |||
11 | A | 1676 | 1597 | 8.14 | |||
12 | A | 1667 | 1588 | 79.32 | |||
13 | A | 1515 | 1443 | 5.39 | |||
14 | A | 1500 | 1429 | 7.68 | |||
15 | A | 1489 | 1419 | 1.08 | |||
16 | A | 1435 | 1367 | 1.69 | |||
17 | A | 1421 | 1354 | 17.61 | |||
18 | A | 1401 | 1334 | 6.34 | |||
19 | A | 1380 | 1315 | 13.12 | |||
20 | A | 1349 | 1285 | 6.25 | |||
21 | A | 1269 | 1209 | 1.04 | |||
22 | A | 1212 | 1154 | 2.72 | |||
23 | A | 1188 | 1132 | 5.81 | |||
24 | A | 1138 | 1084 | 24.30 | |||
25 | A | 1060 | 1010 | 9.42 | |||
26 | A | 1029 | 980 | 1.11 | |||
27 | A | 963 | 918 | 2.94 | |||
28 | A | 900 | 857 | 14.84 | |||
29 | A | 874 | 832 | 94.28 | |||
30 | A | 830 | 791 | 108.79 | |||
31 | A | 778 | 741 | 158.92 | |||
32 | A | 502 | 478 | 1.93 | |||
33 | A | 477 | 455 | 22.39 | |||
34 | A | 379 | 361 | 1.78 | |||
35 | A | 361 | 344 | 54.87 | |||
36 | A | 268 | 255 | 9.02 | |||
37 | A | 240 | 228 | 30.08 | |||
38 | A | 213 | 203 | 27.37 | |||
39 | A | 124 | 118 | 5.79 |
A | B | C |
---|---|---|
0.26557 | 0.11659 | 0.08893 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.516 | 1.392 | -0.216 |
H2 | -0.238 | 1.960 | 0.160 |
H3 | 1.378 | 1.858 | 0.052 |
N4 | -2.064 | -0.124 | 0.030 |
H5 | -2.175 | 0.748 | -0.478 |
H6 | -2.213 | 0.061 | 1.018 |
C7 | -0.752 | -0.718 | -0.215 |
H8 | -0.760 | -1.729 | 0.212 |
H9 | -0.632 | -0.825 | -1.299 |
C10 | 1.756 | -0.703 | -0.029 |
H11 | 1.736 | -1.733 | 0.341 |
H12 | 1.881 | -0.722 | -1.116 |
H13 | 2.633 | -0.211 | 0.406 |
C14 | 0.470 | 0.032 | 0.338 |
H15 | 0.384 | 0.046 | 1.440 |
N1 | H2 | H3 | N4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0162 | 1.0162 | 3.0024 | 2.7787 | 3.2773 | 2.4621 | 3.3987 | 2.7217 | 2.4418 | 3.4008 | 2.6730 | 2.7276 | 1.4692 | 2.1383 | H2 | 1.0162 | 1.6235 | 2.7733 | 2.3713 | 2.8704 | 2.7527 | 3.7256 | 3.1688 | 3.3322 | 4.1915 | 3.6490 | 3.6081 | 2.0615 | 2.3850 | H3 | 1.0162 | 1.6235 | 3.9721 | 3.7596 | 4.1302 | 3.3537 | 4.1790 | 3.6148 | 2.5900 | 3.6204 | 2.8768 | 2.4457 | 2.0592 | 2.4898 | N4 | 3.0024 | 2.7733 | 3.9721 | 1.0150 | 1.0164 | 1.4614 | 2.0757 | 2.0760 | 3.8641 | 4.1385 | 4.1516 | 4.7128 | 2.5577 | 2.8302 | H5 | 2.7787 | 2.3713 | 3.7596 | 1.0150 | 1.6466 | 2.0602 | 2.9342 | 2.3517 | 4.2137 | 4.7030 | 4.3609 | 4.9812 | 2.8588 | 3.2737 | H6 | 3.2773 | 2.8704 | 4.1302 | 1.0164 | 1.6466 | 2.0648 | 2.4422 | 2.9420 | 4.1751 | 4.3901 | 4.6829 | 4.8919 | 2.7683 | 2.6309 | C7 | 2.4621 | 2.7527 | 3.3537 | 1.4614 | 2.0602 | 2.0648 | 1.0965 | 1.0959 | 2.5147 | 2.7436 | 2.7828 | 3.4783 | 1.5370 | 2.1480 | H8 | 3.3987 | 3.7256 | 4.1790 | 2.0757 | 2.9342 | 2.4422 | 1.0965 | 1.7647 | 2.7279 | 2.4997 | 3.1229 | 3.7221 | 2.1519 | 2.4431 | H9 | 2.7217 | 3.1688 | 3.6148 | 2.0760 | 2.3517 | 2.9420 | 1.0959 | 1.7647 | 2.7073 | 3.0197 | 2.5216 | 3.7338 | 2.1514 | 3.0486 | C10 | 2.4418 | 3.3322 | 2.5900 | 3.8641 | 4.2137 | 4.1751 | 2.5147 | 2.7279 | 2.7073 | 1.0945 | 1.0949 | 1.0953 | 1.5256 | 2.1450 | H11 | 3.4008 | 4.1915 | 3.6204 | 4.1385 | 4.7030 | 4.3901 | 2.7436 | 2.4997 | 3.0197 | 1.0945 | 1.7791 | 1.7676 | 2.1721 | 2.4905 | H12 | 2.6730 | 3.6490 | 2.8768 | 4.1516 | 4.3609 | 4.6829 | 2.7828 | 3.1229 | 2.5216 | 1.0949 | 1.7791 | 1.7729 | 2.1618 | 3.0606 | H13 | 2.7276 | 3.6081 | 2.4457 | 4.7128 | 4.9812 | 4.8919 | 3.4783 | 3.7221 | 3.7338 | 1.0953 | 1.7676 | 1.7729 | 2.1773 | 2.4888 | C14 | 1.4692 | 2.0615 | 2.0592 | 2.5577 | 2.8588 | 2.7683 | 1.5370 | 2.1519 | 2.1514 | 1.5256 | 2.1721 | 2.1618 | 2.1773 | 1.1060 | H15 | 2.1383 | 2.3850 | 2.4898 | 2.8302 | 3.2737 | 2.6309 | 2.1480 | 2.4431 | 3.0486 | 2.1450 | 2.4905 | 3.0606 | 2.4888 | 1.1060 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C14 | C7 | 109.952 | N1 | C14 | C10 | 109.232 | |
N1 | C14 | H15 | 111.497 | H2 | N1 | H3 | 106.032 | |
H2 | N1 | C14 | 110.766 | H3 | N1 | C14 | 110.568 | |
N4 | C7 | H8 | 107.625 | N4 | C7 | H9 | 107.686 | |
N4 | C7 | C14 | 117.063 | H5 | N4 | H6 | 108.304 | |
H5 | N4 | C7 | 111.316 | H6 | N4 | C7 | 111.620 | |
C7 | C14 | C10 | 110.389 | C7 | C14 | H15 | 107.607 | |
H8 | C7 | H9 | 107.200 | H8 | C7 | C14 | 108.435 | |
H9 | C7 | C14 | 108.434 | C10 | C14 | H15 | 108.139 | |
H11 | C10 | H12 | 108.703 | H11 | C10 | H13 | 107.647 | |
H11 | C10 | C14 | 110.925 | H12 | C10 | H13 | 108.088 | |
H12 | C10 | C14 | 110.083 | H13 | C10 | C14 | 111.294 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.626 | |||
2 | H | 0.286 | |||
3 | H | 0.290 | |||
4 | N | -0.673 | |||
5 | H | 0.303 | |||
6 | H | 0.294 | |||
7 | C | -0.222 | |||
8 | H | 0.144 | |||
9 | H | 0.158 | |||
10 | C | -0.577 | |||
11 | H | 0.157 | |||
12 | H | 0.175 | |||
13 | H | 0.149 | |||
14 | C | 0.021 | |||
15 | H | 0.121 |
x | y | z | Total | |
---|---|---|---|---|
1.123 | 1.020 | 1.788 | 2.345 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.781 | -0.062 | -0.020 |
y | -0.062 | 8.038 | -0.021 |
z | -0.020 | -0.021 | 7.484 |
<r2> | 144.381 |
---|---|
(<r2>)1/2 | 12.016 |