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 | -322.632180 |
Energy at 298.15K | -322.641904 |
Nuclear repulsion energy | 251.365497 |
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 | 3765 | 3477 | 211.03 | |||
2 | A | 3741 | 3455 | 12.87 | |||
3 | A | 3647 | 3368 | 6.08 | |||
4 | A | 3291 | 3040 | 7.18 | |||
5 | A | 3250 | 3002 | 27.63 | |||
6 | A | 3182 | 2939 | 14.76 | |||
7 | A | 3177 | 2935 | 12.59 | |||
8 | A | 1995 | 1843 | 303.44 | |||
9 | A | 1779 | 1644 | 44.78 | |||
10 | A | 1599 | 1477 | 16.84 | |||
11 | A | 1592 | 1470 | 2.42 | |||
12 | A | 1526 | 1409 | 417.67 | |||
13 | A | 1517 | 1402 | 5.33 | |||
14 | A | 1488 | 1374 | 50.07 | |||
15 | A | 1422 | 1314 | 58.83 | |||
16 | A | 1327 | 1226 | 5.76 | |||
17 | A | 1303 | 1204 | 7.08 | |||
18 | A | 1236 | 1141 | 9.34 | |||
19 | A | 1178 | 1089 | 60.92 | |||
20 | A | 1082 | 999 | 0.39 | |||
21 | A | 1007 | 930 | 62.45 | |||
22 | A | 963 | 889 | 87.50 | |||
23 | A | 865 | 799 | 5.55 | |||
24 | A | 834 | 770 | 128.06 | |||
25 | A | 781 | 721 | 18.75 | |||
26 | A | 586 | 541 | 10.90 | |||
27 | A | 563 | 520 | 1.34 | |||
28 | A | 434 | 401 | 6.89 | |||
29 | A | 386 | 357 | 17.96 | |||
30 | A | 307 | 284 | 17.91 | |||
31 | A | 299 | 276 | 13.27 | |||
32 | A | 246 | 227 | 1.02 | |||
33 | A | 74 | 68 | 1.36 |
A | B | C |
---|---|---|
0.16450 | 0.11640 | 0.07249 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.044 | 1.364 | -0.066 |
C2 | 1.484 | -1.115 | -0.167 |
C3 | 0.640 | 0.029 | 0.372 |
C4 | -0.841 | -0.178 | 0.050 |
O5 | -1.533 | 0.947 | -0.110 |
O6 | -1.347 | -1.261 | -0.013 |
H7 | 1.329 | 1.347 | -1.036 |
H8 | 1.834 | 1.696 | 0.465 |
H9 | 1.110 | -2.067 | 0.193 |
H10 | 1.452 | -1.132 | -1.255 |
H11 | 0.689 | 0.027 | 1.462 |
H12 | 2.520 | -0.998 | 0.146 |
H13 | -0.897 | 1.678 | -0.060 |
N1 | C2 | C3 | C4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 2.5195 | 1.4623 | 2.4389 | 2.6119 | 3.5516 | 1.0109 | 1.0083 | 3.4418 | 2.7949 | 2.0612 | 2.7934 | 1.9662 | C2 | 2.5195 | 1.5201 | 2.5162 | 3.6546 | 2.8386 | 2.6150 | 2.9024 | 1.0846 | 1.0890 | 2.1419 | 1.0880 | 3.6710 | C3 | 1.4623 | 1.5201 | 1.5298 | 2.4077 | 2.3997 | 2.0477 | 2.0533 | 2.1558 | 2.1575 | 1.0910 | 2.1543 | 2.2945 | C4 | 2.4389 | 2.5162 | 1.5298 | 1.3302 | 1.1970 | 2.8657 | 3.2934 | 2.7197 | 2.8055 | 2.0924 | 3.4610 | 1.8600 | O5 | 2.6119 | 3.6546 | 2.4077 | 1.3302 | 2.2180 | 3.0344 | 3.4980 | 4.0202 | 3.8134 | 2.8733 | 4.5029 | 0.9711 | O6 | 3.5516 | 2.8386 | 2.3997 | 1.1970 | 2.2180 | 3.8738 | 4.3699 | 2.5935 | 3.0645 | 2.8245 | 3.8785 | 2.9739 | H7 | 1.0109 | 2.6150 | 2.0477 | 2.8657 | 3.0344 | 3.8738 | 1.6222 | 3.6349 | 2.4916 | 2.8964 | 2.8835 | 2.4523 | H8 | 1.0083 | 2.9024 | 2.0533 | 3.2934 | 3.4980 | 4.3699 | 1.6222 | 3.8424 | 3.3327 | 2.2565 | 2.7988 | 2.7810 | H9 | 3.4418 | 1.0846 | 2.1558 | 2.7197 | 4.0202 | 2.5935 | 3.6349 | 3.8424 | 1.7570 | 2.4849 | 1.7698 | 4.2562 | H10 | 2.7949 | 1.0890 | 2.1575 | 2.8055 | 3.8134 | 3.0645 | 2.4916 | 3.3327 | 1.7570 | 3.0508 | 1.7666 | 3.8522 | H11 | 2.0612 | 2.1419 | 1.0910 | 2.0924 | 2.8733 | 2.8245 | 2.8964 | 2.2565 | 2.4849 | 3.0508 | 2.4770 | 2.7483 | H12 | 2.7934 | 1.0880 | 2.1543 | 3.4610 | 4.5029 | 3.8785 | 2.8835 | 2.7988 | 1.7698 | 1.7666 | 2.4770 | 4.3445 | H13 | 1.9662 | 3.6710 | 2.2945 | 1.8600 | 0.9711 | 2.9739 | 2.4523 | 2.7810 | 4.2562 | 3.8522 | 2.7483 | 4.3445 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C2 | 115.284 | N1 | C3 | C4 | 109.177 | |
N1 | C3 | H11 | 106.752 | C2 | C3 | C4 | 111.175 | |
C2 | C3 | H11 | 109.126 | C3 | N1 | H7 | 110.449 | |
C3 | N1 | H8 | 111.094 | C3 | C2 | H9 | 110.602 | |
C3 | C2 | H10 | 110.473 | C3 | C2 | H12 | 110.278 | |
C3 | C4 | O5 | 114.494 | C3 | C4 | O6 | 122.832 | |
C4 | C3 | H11 | 104.705 | C4 | O5 | H13 | 106.807 | |
O5 | C4 | O6 | 122.635 | H7 | N1 | H8 | 106.920 | |
H9 | C2 | H10 | 107.859 | H9 | C2 | H12 | 109.087 | |
H10 | C2 | H12 | 108.474 |