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 | -286.086699 |
Energy at 298.15K | -286.096177 |
HF Energy | -284.992484 |
Nuclear repulsion energy | 240.526950 |
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 | 3660 | 3482 | 45.61 | |||
2 | A | 3185 | 3031 | 11.11 | |||
3 | A | 3175 | 3021 | 11.93 | |||
4 | A | 3144 | 2991 | 24.85 | |||
5 | A | 3111 | 2960 | 15.82 | |||
6 | A | 3099 | 2949 | 7.96 | |||
7 | A | 3059 | 2910 | 54.02 | |||
8 | A | 1799 | 1712 | 431.04 | |||
9 | A | 1548 | 1473 | 3.58 | |||
10 | A | 1506 | 1433 | 7.83 | |||
11 | A | 1476 | 1405 | 4.16 | |||
12 | A | 1450 | 1379 | 40.25 | |||
13 | A | 1372 | 1305 | 7.01 | |||
14 | A | 1347 | 1281 | 17.58 | |||
15 | A | 1313 | 1249 | 46.26 | |||
16 | A | 1276 | 1214 | 48.41 | |||
17 | A | 1260 | 1198 | 24.47 | |||
18 | A | 1215 | 1157 | 1.76 | |||
19 | A | 1196 | 1138 | 4.75 | |||
20 | A | 1099 | 1046 | 6.33 | |||
21 | A | 1094 | 1041 | 9.71 | |||
22 | A | 1017 | 967 | 11.16 | |||
23 | A | 942 | 897 | 0.58 | |||
24 | A | 918 | 873 | 2.55 | |||
25 | A | 904 | 860 | 5.32 | |||
26 | A | 827 | 787 | 3.91 | |||
27 | A | 694 | 660 | 9.03 | |||
28 | A | 637 | 606 | 13.71 | |||
29 | A | 559 | 532 | 41.22 | |||
30 | A | 496 | 472 | 64.05 | |||
31 | A | 470 | 447 | 9.56 | |||
32 | A | 213 | 203 | 4.83 | |||
33 | A | 145 | 138 | 1.41 |
A | B | C |
---|---|---|
0.24223 | 0.11575 | 0.08325 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.080 | -1.091 | -0.085 |
C2 | 0.897 | 0.002 | 0.001 |
C3 | -0.011 | 1.213 | 0.149 |
C4 | -1.399 | 0.687 | -0.206 |
C5 | -1.321 | -0.804 | 0.146 |
O6 | 2.114 | -0.011 | -0.045 |
H7 | 0.479 | -2.014 | -0.030 |
H8 | 0.049 | 1.540 | 1.187 |
H9 | 0.338 | 2.028 | -0.479 |
H10 | -2.206 | 1.190 | 0.321 |
H11 | -1.572 | 0.791 | -1.276 |
H12 | -1.600 | -0.982 | 1.188 |
H13 | -1.959 | -1.414 | -0.490 |
N1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3672 | 2.3182 | 2.3168 | 1.4486 | 2.3033 | 1.0064 | 2.9234 | 3.1546 | 3.2552 | 2.7730 | 2.1112 | 2.1035 | C2 | 1.3672 | 1.5214 | 2.4058 | 2.3642 | 1.2178 | 2.0582 | 2.1201 | 2.1563 | 3.3382 | 2.8896 | 2.9352 | 3.2250 | C3 | 2.3182 | 1.5214 | 1.5266 | 2.4055 | 2.4601 | 3.2687 | 1.0907 | 1.0861 | 2.2017 | 2.1552 | 2.9029 | 3.3322 | C4 | 2.3168 | 2.4058 | 1.5266 | 1.5349 | 3.5860 | 3.2948 | 2.1838 | 2.2113 | 1.0867 | 1.0882 | 2.1844 | 2.1928 | C5 | 1.4486 | 2.3642 | 2.4055 | 1.5349 | 3.5304 | 2.1755 | 2.9084 | 3.3413 | 2.1893 | 2.1519 | 1.0929 | 1.0879 | O6 | 2.3033 | 1.2178 | 2.4601 | 3.5860 | 3.5304 | 2.5851 | 2.8617 | 2.7388 | 4.4987 | 3.9681 | 4.0325 | 4.3305 | H7 | 1.0064 | 2.0582 | 3.2687 | 3.2948 | 2.1755 | 2.5851 | 3.7811 | 4.0689 | 4.1949 | 3.6912 | 2.6212 | 2.5524 | H8 | 2.9234 | 2.1201 | 1.0907 | 2.1838 | 2.9084 | 2.8617 | 3.7811 | 1.7601 | 2.4410 | 3.0427 | 3.0143 | 3.9463 | H9 | 3.1546 | 2.1563 | 1.0861 | 2.2113 | 3.3413 | 2.7388 | 4.0689 | 1.7601 | 2.7949 | 2.4111 | 3.9493 | 4.1377 | H10 | 3.2552 | 3.3382 | 2.2017 | 1.0867 | 2.1893 | 4.4987 | 4.1949 | 2.4410 | 2.7949 | 1.7636 | 2.4163 | 2.7387 | H11 | 2.7730 | 2.8896 | 2.1552 | 1.0882 | 2.1519 | 3.9681 | 3.6912 | 3.0427 | 2.4111 | 1.7636 | 3.0354 | 2.3723 | H12 | 2.1112 | 2.9352 | 2.9029 | 2.1844 | 1.0929 | 4.0325 | 2.6212 | 3.0143 | 3.9493 | 2.4163 | 3.0354 | 1.7689 | H13 | 2.1035 | 3.2250 | 3.3322 | 2.1928 | 1.0879 | 4.3305 | 2.5524 | 3.9463 | 4.1377 | 2.7387 | 2.3723 | 1.7689 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 106.621 | N1 | C2 | O6 | 125.906 | |
N1 | C5 | C4 | 101.852 | N1 | C5 | H12 | 111.575 | |
N1 | C5 | H13 | 111.265 | C2 | N1 | C5 | 114.174 | |
C2 | N1 | H7 | 119.480 | C2 | C3 | C4 | 104.238 | |
C2 | C3 | H8 | 107.368 | C2 | C3 | H9 | 110.462 | |
C3 | C2 | O6 | 127.470 | C3 | C4 | C5 | 103.570 | |
C3 | C4 | H10 | 113.737 | C3 | C4 | H11 | 109.883 | |
C4 | C3 | H8 | 112.026 | C4 | C3 | H9 | 114.588 | |
C4 | C5 | H12 | 111.348 | C4 | C5 | H13 | 112.335 | |
C5 | N1 | H7 | 123.784 | C5 | C4 | H10 | 112.114 | |
C5 | C4 | H11 | 109.049 | H8 | C3 | H9 | 107.920 | |
H10 | C4 | H11 | 108.364 | H12 | C5 | H13 | 108.418 |