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 | -285.728620 |
Energy at 298.15K | -285.736602 |
HF Energy | -284.853907 |
Nuclear repulsion energy | 228.408725 |
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 | 3748 | 3531 | 40.09 | |||
2 | A | 3613 | 3404 | 48.15 | |||
3 | A | 3306 | 3114 | 7.79 | |||
4 | A | 3215 | 3029 | 11.00 | |||
5 | A | 3214 | 3028 | 0.79 | |||
6 | A | 3194 | 3009 | 10.42 | |||
7 | A | 3110 | 2931 | 11.56 | |||
8 | A | 1802 | 1698 | 207.15 | |||
9 | A | 1717 | 1618 | 29.75 | |||
10 | A | 1656 | 1560 | 105.75 | |||
11 | A | 1556 | 1466 | 14.68 | |||
12 | A | 1536 | 1447 | 8.23 | |||
13 | A | 1493 | 1406 | 20.75 | |||
14 | A | 1468 | 1383 | 8.57 | |||
15 | A | 1432 | 1349 | 70.83 | |||
16 | A | 1270 | 1196 | 48.33 | |||
17 | A | 1125 | 1060 | 2.92 | |||
18 | A | 1103 | 1039 | 0.28 | |||
19 | A | 1051 | 990 | 5.38 | |||
20 | A | 984 | 927 | 2.54 | |||
21 | A | 938 | 884 | 42.51 | |||
22 | A | 826 | 778 | 15.39 | |||
23 | A | 768 | 724 | 5.07 | |||
24 | A | 696 | 655 | 18.87 | |||
25 | A | 587 | 553 | 43.39 | |||
26 | A | 572 | 539 | 9.41 | |||
27 | A | 518 | 488 | 13.49 | |||
28 | A | 429 | 404 | 214.88 | |||
29 | A | 377 | 355 | 4.86 | |||
30 | A | 314 | 296 | 4.78 | |||
31 | A | 267 | 251 | 8.89 | |||
32 | A | 167 | 157 | 0.16 | |||
33 | A | 78 | 74 | 3.50 |
A | B | C |
---|---|---|
0.17311 | 0.11231 | 0.07299 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.660 | 0.758 | 0.269 |
H2 | -2.616 | 0.437 | 0.360 |
H3 | -1.380 | 1.529 | 0.858 |
C4 | 1.664 | -0.908 | 0.279 |
H5 | 1.484 | -1.343 | 1.267 |
H6 | 1.529 | -1.709 | -0.451 |
H7 | 2.694 | -0.547 | 0.236 |
C8 | 1.062 | 1.459 | -0.293 |
H9 | 0.338 | 2.221 | -0.561 |
H10 | 2.107 | 1.751 | -0.305 |
C11 | -0.743 | -0.216 | -0.042 |
O12 | -1.076 | -1.356 | -0.367 |
C13 | 0.695 | 0.200 | -0.003 |
N1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | H10 | C11 | O12 | C13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0126 | 1.0099 | 3.7182 | 3.9107 | 4.0957 | 4.5457 | 2.8659 | 2.6114 | 3.9379 | 1.3735 | 2.2834 | 2.4356 | H2 | 1.0126 | 1.7224 | 4.4875 | 4.5609 | 4.7382 | 5.4024 | 3.8724 | 3.5714 | 4.9476 | 2.0244 | 2.4731 | 3.3398 | H3 | 1.0099 | 1.7224 | 3.9423 | 4.0766 | 4.5457 | 4.6151 | 2.7005 | 2.3335 | 3.6832 | 2.0644 | 3.1491 | 2.6108 | C4 | 3.7182 | 4.4875 | 3.9423 | 1.0942 | 1.0924 | 1.0922 | 2.5080 | 3.5005 | 2.7579 | 2.5249 | 2.8514 | 1.4986 | H5 | 3.9107 | 4.5609 | 4.0766 | 1.0942 | 1.7567 | 1.7780 | 3.2343 | 4.1662 | 3.5261 | 2.8177 | 3.0372 | 2.1486 | H6 | 4.0957 | 4.7382 | 4.5457 | 1.0924 | 1.7567 | 1.7831 | 3.2058 | 4.1079 | 3.5108 | 2.7493 | 2.6310 | 2.1307 | H7 | 4.5457 | 5.4024 | 4.6151 | 1.0922 | 1.7780 | 1.7831 | 2.6398 | 3.7216 | 2.4328 | 3.4642 | 3.9035 | 2.1475 | C8 | 2.8659 | 3.8724 | 2.7005 | 2.5080 | 3.2343 | 3.2058 | 2.6398 | 1.0849 | 1.0858 | 2.4747 | 3.5355 | 1.3424 | H9 | 2.6114 | 3.5714 | 2.3335 | 3.5005 | 4.1662 | 4.1079 | 3.7216 | 1.0849 | 1.8487 | 2.7159 | 3.8511 | 2.1266 | H10 | 3.9379 | 4.9476 | 3.6832 | 2.7579 | 3.5261 | 3.5108 | 2.4328 | 1.0858 | 1.8487 | 3.4730 | 4.4489 | 2.1190 | C11 | 1.3735 | 2.0244 | 2.0644 | 2.5249 | 2.8177 | 2.7493 | 3.4642 | 2.4747 | 2.7159 | 3.4730 | 1.2315 | 1.4976 | O12 | 2.2834 | 2.4731 | 3.1491 | 2.8514 | 3.0372 | 2.6310 | 3.9035 | 3.5355 | 3.8511 | 4.4489 | 1.2315 | 2.3859 | C13 | 2.4356 | 3.3398 | 2.6108 | 1.4986 | 2.1486 | 2.1307 | 2.1475 | 1.3424 | 2.1266 | 2.1190 | 1.4976 | 2.3859 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | H11 | H12 | 122.362 | C1 | H11 | H13 | 115.998 | |
C2 | C1 | C3 | 116.765 | C2 | C1 | H11 | 115.247 | |
C3 | C1 | H11 | 119.239 | C4 | H13 | H8 | 123.863 | |
C4 | H13 | H11 | 114.853 | O5 | C4 | N6 | 106.907 | |
O5 | C4 | H7 | 108.821 | O5 | C4 | H13 | 110.963 | |
N6 | C4 | H7 | 109.411 | N6 | C4 | H13 | 109.646 | |
H7 | C4 | H13 | 110.995 | H8 | H13 | H11 | 121.141 | |
H9 | H8 | H10 | 116.786 | H9 | H8 | H13 | 121.997 | |
H10 | H8 | H13 | 121.176 | H12 | H11 | H13 | 121.613 |