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 | -285.779574 |
Energy at 298.15K | -285.789102 |
HF Energy | -284.878239 |
Nuclear repulsion energy | 239.989944 |
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 | 3698 | 3470 | 41.77 | |||
2 | A | 3197 | 3000 | 14.81 | |||
3 | A | 3186 | 2990 | 14.79 | |||
4 | A | 3155 | 2961 | 33.14 | |||
5 | A | 3132 | 2939 | 14.62 | |||
6 | A | 3120 | 2927 | 9.73 | |||
7 | A | 3077 | 2887 | 55.58 | |||
8 | A | 1910 | 1792 | 466.12 | |||
9 | A | 1599 | 1500 | 2.78 | |||
10 | A | 1563 | 1466 | 8.25 | |||
11 | A | 1534 | 1439 | 4.70 | |||
12 | A | 1505 | 1412 | 67.55 | |||
13 | A | 1419 | 1332 | 10.50 | |||
14 | A | 1393 | 1307 | 26.33 | |||
15 | A | 1365 | 1280 | 42.73 | |||
16 | A | 1318 | 1237 | 63.68 | |||
17 | A | 1286 | 1207 | 4.40 | |||
18 | A | 1256 | 1179 | 1.09 | |||
19 | A | 1225 | 1149 | 6.00 | |||
20 | A | 1132 | 1063 | 0.48 | |||
21 | A | 1123 | 1053 | 14.86 | |||
22 | A | 1039 | 975 | 11.97 | |||
23 | A | 958 | 899 | 0.80 | |||
24 | A | 942 | 884 | 2.00 | |||
25 | A | 926 | 869 | 4.31 | |||
26 | A | 850 | 798 | 5.58 | |||
27 | A | 715 | 671 | 11.76 | |||
28 | A | 654 | 614 | 20.46 | |||
29 | A | 574 | 539 | 51.62 | |||
30 | A | 504 | 473 | 83.85 | |||
31 | A | 479 | 449 | 14.92 | |||
32 | A | 208 | 196 | 6.61 | |||
33 | A | 143 | 135 | 2.21 |
A | B | C |
---|---|---|
0.24071 | 0.11547 | 0.08283 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.081 | -1.094 | -0.080 |
C2 | 0.904 | -0.002 | -0.010 |
C3 | -0.003 | 1.217 | 0.143 |
C4 | -1.406 | 0.694 | -0.195 |
C5 | -1.327 | -0.809 | 0.138 |
O6 | 2.117 | -0.014 | -0.040 |
H7 | 0.478 | -2.021 | -0.023 |
H8 | 0.068 | 1.560 | 1.182 |
H9 | 0.342 | 2.030 | -0.498 |
H10 | -2.203 | 1.195 | 0.359 |
H11 | -1.605 | 0.819 | -1.263 |
H12 | -1.627 | -1.005 | 1.178 |
H13 | -1.961 | -1.414 | -0.517 |
N1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3686 | 2.3229 | 2.3280 | 1.4537 | 2.3049 | 1.0101 | 2.9382 | 3.1625 | 3.2634 | 2.8111 | 2.1227 | 2.1132 | C2 | 1.3686 | 1.5269 | 2.4191 | 2.3773 | 1.2139 | 2.0636 | 2.1346 | 2.1640 | 3.3497 | 2.9219 | 2.9695 | 3.2340 | C3 | 2.3229 | 1.5269 | 1.5347 | 2.4205 | 2.4585 | 3.2777 | 1.0964 | 1.0917 | 2.2104 | 2.1683 | 2.9398 | 3.3453 | C4 | 2.3280 | 2.4191 | 1.5347 | 1.5414 | 3.5967 | 3.3086 | 2.1955 | 2.2212 | 1.0925 | 1.0941 | 2.1950 | 2.2032 | C5 | 1.4537 | 2.3773 | 2.4205 | 1.5414 | 3.5397 | 2.1801 | 2.9410 | 3.3548 | 2.1984 | 2.1665 | 1.0990 | 1.0942 | O6 | 2.3049 | 1.2139 | 2.4585 | 3.5967 | 3.5397 | 2.5917 | 2.8576 | 2.7456 | 4.5039 | 4.0054 | 4.0595 | 4.3383 | H7 | 1.0101 | 2.0636 | 3.2777 | 3.3086 | 2.1801 | 2.5917 | 3.8000 | 4.0812 | 4.2043 | 3.7340 | 2.6268 | 2.5616 | H8 | 2.9382 | 2.1346 | 1.0964 | 2.1955 | 2.9410 | 2.8576 | 3.8000 | 1.7663 | 2.4436 | 3.0543 | 3.0743 | 3.9812 | H9 | 3.1625 | 2.1640 | 1.0917 | 2.2212 | 3.3548 | 2.7456 | 4.0812 | 1.7663 | 2.8123 | 2.4171 | 3.9870 | 4.1433 | H10 | 3.2634 | 3.3497 | 2.2104 | 1.0925 | 2.1984 | 4.5039 | 4.2043 | 2.4436 | 2.8123 | 1.7693 | 2.4175 | 2.7628 | H11 | 2.8111 | 2.9219 | 2.1683 | 1.0941 | 2.1665 | 4.0054 | 3.7340 | 3.0543 | 2.4171 | 1.7693 | 3.0474 | 2.3812 | H12 | 2.1227 | 2.9695 | 2.9398 | 2.1950 | 1.0990 | 4.0595 | 2.6268 | 3.0743 | 3.9870 | 2.4175 | 3.0474 | 1.7753 | H13 | 2.1132 | 3.2340 | 3.3453 | 2.2032 | 1.0942 | 4.3383 | 2.5616 | 3.9812 | 4.1433 | 2.7628 | 2.3812 | 1.7753 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 106.562 | N1 | C2 | O6 | 126.268 | |
N1 | C5 | C4 | 101.982 | N1 | C5 | H12 | 111.772 | |
N1 | C5 | H13 | 111.299 | C2 | N1 | C5 | 114.739 | |
C2 | N1 | H7 | 119.579 | C2 | C3 | C4 | 104.390 | |
C2 | C3 | H8 | 107.791 | C2 | C3 | H9 | 110.352 | |
C3 | C2 | O6 | 127.158 | C3 | C4 | C5 | 103.788 | |
C3 | C4 | H10 | 113.496 | C3 | C4 | H11 | 110.007 | |
C4 | C3 | H8 | 112.036 | C4 | C3 | H9 | 114.437 | |
C4 | C5 | H12 | 111.371 | C4 | C5 | H13 | 112.317 | |
C5 | N1 | H7 | 123.464 | C5 | C4 | H10 | 112.036 | |
C5 | C4 | H11 | 109.409 | H8 | C3 | H9 | 107.649 | |
H10 | C4 | H11 | 108.033 | H12 | C5 | H13 | 108.089 |