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 | -229.048644 |
Energy at 298.15K | -229.061336 |
HF Energy | -228.302320 |
Nuclear repulsion energy | 195.553084 |
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 | 3623 | 3414 | 0.57 | |||
2 | A | 3605 | 3397 | 0.16 | |||
3 | A | 3512 | 3309 | 0.37 | |||
4 | A | 3507 | 3305 | 0.36 | |||
5 | A | 3204 | 3019 | 20.41 | |||
6 | A | 3187 | 3003 | 25.07 | |||
7 | A | 3167 | 2984 | 22.91 | |||
8 | A | 3104 | 2925 | 36.22 | |||
9 | A | 3100 | 2921 | 11.88 | |||
10 | A | 2993 | 2820 | 71.42 | |||
11 | A | 1725 | 1625 | 5.81 | |||
12 | A | 1713 | 1614 | 63.87 | |||
13 | A | 1566 | 1475 | 3.99 | |||
14 | A | 1556 | 1466 | 5.04 | |||
15 | A | 1539 | 1450 | 0.84 | |||
16 | A | 1472 | 1387 | 5.24 | |||
17 | A | 1459 | 1375 | 9.65 | |||
18 | A | 1443 | 1359 | 8.11 | |||
19 | A | 1420 | 1338 | 5.15 | |||
20 | A | 1383 | 1303 | 8.85 | |||
21 | A | 1303 | 1227 | 0.94 | |||
22 | A | 1253 | 1181 | 4.74 | |||
23 | A | 1209 | 1139 | 5.47 | |||
24 | A | 1152 | 1086 | 7.42 | |||
25 | A | 1084 | 1022 | 13.95 | |||
26 | A | 1064 | 1002 | 2.73 | |||
27 | A | 999 | 941 | 17.29 | |||
28 | A | 956 | 901 | 140.62 | |||
29 | A | 926 | 872 | 86.75 | |||
30 | A | 883 | 832 | 75.02 | |||
31 | A | 832 | 784 | 50.92 | |||
32 | A | 509 | 480 | 3.97 | |||
33 | A | 488 | 459 | 23.49 | |||
34 | A | 385 | 363 | 39.00 | |||
35 | A | 378 | 356 | 21.21 | |||
36 | A | 268 | 252 | 8.53 | |||
37 | A | 263 | 248 | 29.53 | |||
38 | A | 239 | 225 | 34.42 | |||
39 | A | 127 | 120 | 7.13 |
A | B | C |
---|---|---|
0.26801 | 0.11754 | 0.08980 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.466 | 1.379 | -0.220 |
H2 | -0.297 | 1.917 | 0.187 |
H3 | 1.320 | 1.865 | 0.053 |
N4 | -2.046 | -0.134 | 0.020 |
H5 | -2.105 | 0.753 | -0.477 |
H6 | -2.179 | 0.065 | 1.011 |
C7 | -0.734 | -0.736 | -0.206 |
H8 | -0.744 | -1.745 | 0.224 |
H9 | -0.603 | -0.842 | -1.288 |
C10 | 1.766 | -0.665 | -0.035 |
H11 | 1.778 | -1.699 | 0.323 |
H12 | 1.876 | -0.666 | -1.122 |
H13 | 2.631 | -0.151 | 0.396 |
C14 | 0.468 | 0.027 | 0.347 |
H15 | 0.385 | 0.032 | 1.450 |
N1 | H2 | H3 | N4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0189 | 1.0197 | 2.9428 | 2.6584 | 3.2003 | 2.4326 | 3.3800 | 2.6861 | 2.4303 | 3.3900 | 2.6431 | 2.7224 | 1.4668 | 2.1481 | H2 | 1.0189 | 1.6241 | 2.7003 | 2.2500 | 2.7658 | 2.7177 | 3.6892 | 3.1431 | 3.3131 | 4.1713 | 3.6209 | 3.5915 | 2.0455 | 2.3695 | H3 | 1.0197 | 1.6241 | 3.9151 | 3.6396 | 4.0500 | 3.3246 | 4.1618 | 3.5805 | 2.5705 | 3.6029 | 2.8455 | 2.4290 | 2.0469 | 2.4873 | N4 | 2.9428 | 2.7003 | 3.9151 | 1.0177 | 1.0192 | 1.4617 | 2.0816 | 2.0730 | 3.8499 | 4.1434 | 4.1196 | 4.6929 | 2.5408 | 2.8254 | H5 | 2.6584 | 2.2500 | 3.6396 | 1.0177 | 1.6409 | 2.0416 | 2.9289 | 2.3355 | 4.1459 | 4.6608 | 4.2745 | 4.8998 | 2.7972 | 3.2295 | H6 | 3.2003 | 2.7658 | 4.0500 | 1.0192 | 1.6409 | 2.0521 | 2.4398 | 2.9313 | 4.1464 | 4.3866 | 4.6397 | 4.8546 | 2.7295 | 2.6014 | C7 | 2.4326 | 2.7177 | 3.3246 | 1.4617 | 2.0416 | 2.0521 | 1.0965 | 1.0950 | 2.5072 | 2.7418 | 2.7668 | 3.4688 | 1.5278 | 2.1414 | H8 | 3.3800 | 3.6892 | 4.1618 | 2.0816 | 2.9289 | 2.4398 | 1.0965 | 1.7672 | 2.7450 | 2.5248 | 3.1370 | 3.7371 | 2.1505 | 2.4362 | H9 | 2.6861 | 3.1431 | 3.5805 | 2.0730 | 2.3355 | 2.9313 | 1.0950 | 1.7672 | 2.6858 | 2.9997 | 2.4899 | 3.7111 | 2.1389 | 3.0391 | C10 | 2.4303 | 3.3131 | 2.5705 | 3.8499 | 4.1459 | 4.1464 | 2.5072 | 2.7450 | 2.6858 | 1.0936 | 1.0933 | 1.0948 | 1.5198 | 2.1447 | H11 | 3.3900 | 4.1713 | 3.6029 | 4.1434 | 4.6608 | 4.3866 | 2.7418 | 2.5248 | 2.9997 | 1.0936 | 1.7791 | 1.7689 | 2.1666 | 2.4914 | H12 | 2.6431 | 3.6209 | 2.8455 | 4.1196 | 4.2745 | 4.6397 | 2.7668 | 3.1370 | 2.4899 | 1.0933 | 1.7791 | 1.7727 | 2.1497 | 3.0544 | H13 | 2.7224 | 3.5915 | 2.4290 | 4.6929 | 4.8998 | 4.8546 | 3.4688 | 3.7371 | 3.7111 | 1.0948 | 1.7689 | 1.7727 | 2.1711 | 2.4885 | C14 | 1.4668 | 2.0455 | 2.0469 | 2.5408 | 2.7972 | 2.7295 | 1.5278 | 2.1505 | 2.1389 | 1.5198 | 2.1666 | 2.1497 | 2.1711 | 1.1063 | H15 | 2.1481 | 2.3695 | 2.4873 | 2.8254 | 3.2295 | 2.6014 | 2.1414 | 2.4362 | 3.0391 | 2.1447 | 2.4914 | 3.0544 | 2.4885 | 1.1063 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C14 | C7 | 108.631 | N1 | C14 | C10 | 108.907 | |
N1 | C14 | H15 | 112.433 | H2 | N1 | H3 | 105.630 | |
H2 | N1 | C14 | 109.431 | H3 | N1 | C14 | 109.497 | |
N4 | C7 | H8 | 108.070 | N4 | C7 | H9 | 107.482 | |
N4 | C7 | C14 | 116.385 | H5 | N4 | H6 | 107.332 | |
H5 | N4 | C7 | 109.556 | H6 | N4 | C7 | 110.349 | |
C7 | C14 | C10 | 110.707 | C7 | C14 | H15 | 107.695 | |
H8 | C7 | H9 | 107.490 | H8 | C7 | C14 | 108.950 | |
H9 | C7 | C14 | 108.135 | C10 | C14 | H15 | 108.476 | |
H11 | C10 | H12 | 108.876 | H11 | C10 | H13 | 107.859 | |
H11 | C10 | C14 | 110.946 | H12 | C10 | H13 | 108.223 | |
H12 | C10 | C14 | 109.620 | H13 | C10 | C14 | 111.237 |