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 | -322.816354 |
Energy at 298.15K | -322.825977 |
HF Energy | -321.861366 |
Nuclear repulsion energy | 250.243431 |
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 | 3632 | 3408 | 4.63 | |||
2 | A | 3606 | 3384 | 206.49 | |||
3 | A | 3539 | 3320 | 5.18 | |||
4 | A | 3219 | 3021 | 5.93 | |||
5 | A | 3182 | 2986 | 23.12 | |||
6 | A | 3108 | 2917 | 20.30 | |||
7 | A | 3104 | 2912 | 3.20 | |||
8 | A | 1951 | 1830 | 263.16 | |||
9 | A | 1734 | 1627 | 42.23 | |||
10 | A | 1559 | 1462 | 17.30 | |||
11 | A | 1551 | 1455 | 2.84 | |||
12 | A | 1494 | 1402 | 437.15 | |||
13 | A | 1472 | 1381 | 10.65 | |||
14 | A | 1448 | 1359 | 13.98 | |||
15 | A | 1385 | 1300 | 33.80 | |||
16 | A | 1296 | 1216 | 7.07 | |||
17 | A | 1270 | 1192 | 9.33 | |||
18 | A | 1202 | 1128 | 6.74 | |||
19 | A | 1149 | 1078 | 59.22 | |||
20 | A | 1055 | 990 | 0.59 | |||
21 | A | 987 | 926 | 77.97 | |||
22 | A | 939 | 881 | 63.41 | |||
23 | A | 851 | 798 | 58.16 | |||
24 | A | 829 | 778 | 68.33 | |||
25 | A | 756 | 709 | 13.61 | |||
26 | A | 571 | 536 | 9.19 | |||
27 | A | 550 | 516 | 0.96 | |||
28 | A | 424 | 398 | 6.55 | |||
29 | A | 380 | 357 | 19.57 | |||
30 | A | 304 | 285 | 16.52 | |||
31 | A | 292 | 274 | 13.55 | |||
32 | A | 239 | 224 | 0.87 | |||
33 | A | 75 | 70 | 1.33 |
A | B | C |
---|---|---|
0.16271 | 0.11579 | 0.07197 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.046 | 1.366 | -0.065 |
C2 | 1.484 | -1.124 | -0.169 |
C3 | 0.642 | 0.025 | 0.375 |
C4 | -0.845 | -0.178 | 0.051 |
O5 | -1.524 | 0.962 | -0.112 |
O6 | -1.360 | -1.265 | -0.013 |
H7 | 1.322 | 1.347 | -1.044 |
H8 | 1.846 | 1.697 | 0.466 |
H9 | 1.108 | -2.082 | 0.196 |
H10 | 1.441 | -1.140 | -1.264 |
H11 | 0.696 | 0.021 | 1.472 |
H12 | 2.527 | -1.006 | 0.138 |
H13 | -0.867 | 1.683 | -0.061 |
N1 | C2 | C3 | C4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 2.5310 | 1.4679 | 2.4443 | 2.6019 | 3.5655 | 1.0180 | 1.0154 | 3.4587 | 2.8065 | 2.0718 | 2.8039 | 1.9383 | C2 | 2.5310 | 1.5249 | 2.5231 | 3.6611 | 2.8516 | 2.6264 | 2.9146 | 1.0914 | 1.0952 | 2.1507 | 1.0944 | 3.6631 | C3 | 1.4679 | 1.5249 | 1.5355 | 2.4099 | 2.4131 | 2.0549 | 2.0621 | 2.1655 | 2.1636 | 1.0981 | 2.1614 | 2.2838 | C4 | 2.4443 | 2.5231 | 1.5355 | 1.3375 | 1.2038 | 2.8677 | 3.3061 | 2.7313 | 2.8074 | 2.1048 | 3.4732 | 1.8655 | O5 | 2.6019 | 3.6611 | 2.4099 | 1.3375 | 2.2350 | 3.0198 | 3.4972 | 4.0363 | 3.8133 | 2.8843 | 4.5109 | 0.9775 | O6 | 3.5655 | 2.8516 | 2.4131 | 1.2038 | 2.2350 | 3.8831 | 4.3908 | 2.6087 | 3.0707 | 2.8429 | 3.8989 | 2.9895 | H7 | 1.0180 | 2.6264 | 2.0549 | 2.8677 | 3.0198 | 3.8831 | 1.6361 | 3.6524 | 2.4995 | 2.9119 | 2.8955 | 2.4229 | H8 | 1.0154 | 2.9146 | 2.0621 | 3.3061 | 3.4972 | 4.3908 | 1.6361 | 3.8597 | 3.3472 | 2.2680 | 2.8064 | 2.7631 | H9 | 3.4587 | 1.0914 | 2.1655 | 2.7313 | 4.0363 | 2.6087 | 3.6524 | 3.8597 | 1.7685 | 2.4942 | 1.7818 | 4.2597 | H10 | 2.8065 | 1.0952 | 2.1636 | 2.8074 | 3.8133 | 3.0707 | 2.4995 | 3.3472 | 1.7685 | 3.0636 | 1.7782 | 3.8400 | H11 | 2.0718 | 2.1507 | 1.0981 | 2.1048 | 2.8843 | 2.8429 | 2.9119 | 2.2680 | 2.4942 | 3.0636 | 2.4873 | 2.7481 | H12 | 2.8039 | 1.0944 | 2.1614 | 3.4732 | 4.5109 | 3.8989 | 2.8955 | 2.8064 | 1.7818 | 1.7782 | 2.4873 | 4.3345 | H13 | 1.9383 | 3.6631 | 2.2838 | 1.8655 | 0.9775 | 2.9895 | 2.4229 | 2.7631 | 4.2597 | 3.8400 | 2.7481 | 4.3345 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C2 | 115.481 | N1 | C3 | C4 | 108.927 | |
N1 | C3 | H11 | 106.804 | C2 | C3 | C4 | 111.056 | |
C2 | C3 | H11 | 109.072 | C3 | N1 | H7 | 110.198 | |
C3 | N1 | H8 | 110.964 | C3 | C2 | H9 | 110.633 | |
C3 | C2 | H10 | 110.251 | C3 | C2 | H12 | 110.128 | |
C3 | C4 | O5 | 113.850 | C3 | C4 | O6 | 123.048 | |
C4 | C3 | H11 | 104.890 | C4 | O5 | H13 | 106.341 | |
O5 | C4 | O6 | 123.071 | H7 | N1 | H8 | 107.150 | |
H9 | C2 | H10 | 107.955 | H9 | C2 | H12 | 109.210 | |
H10 | C2 | H12 | 108.608 |