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 | -285.062592 |
Energy at 298.15K | -285.068963 |
HF Energy | -284.774964 |
Nuclear repulsion energy | 223.336427 |
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 | 3318 | 3149 | 0.11 | |||
2 | A | 3287 | 3120 | 3.69 | |||
3 | A | 3187 | 3025 | 8.32 | |||
4 | A | 3159 | 2998 | 8.06 | |||
5 | A | 3093 | 2935 | 12.51 | |||
6 | A | 1660 | 1576 | 31.39 | |||
7 | A | 1537 | 1459 | 9.56 | |||
8 | A | 1530 | 1452 | 34.61 | |||
9 | A | 1524 | 1447 | 7.50 | |||
10 | A | 1458 | 1384 | 1.62 | |||
11 | A | 1390 | 1320 | 6.67 | |||
12 | A | 1283 | 1218 | 19.31 | |||
13 | A | 1232 | 1170 | 9.40 | |||
14 | A | 1092 | 1036 | 3.17 | |||
15 | A | 1074 | 1019 | 3.76 | |||
16 | A | 1040 | 987 | 5.91 | |||
17 | A | 1011 | 960 | 3.19 | |||
18 | A | 940 | 892 | 9.08 | |||
19 | A | 901 | 856 | 16.05 | |||
20 | A | 892 | 847 | 6.14 | |||
21 | A | 796 | 755 | 31.17 | |||
22 | A | 664 | 630 | 0.55 | |||
23 | A | 643 | 610 | 3.90 | |||
24 | A | 638 | 605 | 0.36 | |||
25 | A | 334 | 317 | 2.02 | |||
26 | A | 249 | 236 | 1.86 | |||
27 | A | 99 | 94 | 0.77 |
A | B | C |
---|---|---|
0.30745 | 0.11831 | 0.08682 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.080 | 0.018 | 0.001 |
H2 | -2.457 | -0.171 | 1.008 |
H3 | -2.469 | 0.974 | -0.347 |
H4 | -2.445 | -0.773 | -0.656 |
C5 | -0.616 | 0.048 | -0.002 |
O6 | 0.142 | -1.077 | -0.001 |
N7 | 1.429 | -0.723 | 0.001 |
C8 | 1.469 | 0.572 | 0.001 |
H9 | 2.359 | 1.104 | -0.001 |
C10 | 0.214 | 1.101 | -0.000 |
H11 | -0.053 | 2.102 | 0.001 |
C1 | H2 | H3 | H4 | C5 | O6 | N7 | C8 | H9 | C10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0919 | 1.0889 | 1.0910 | 1.4647 | 2.4767 | 3.5868 | 3.5924 | 4.5698 | 2.5368 | 2.9070 | H2 | 1.0919 | 1.7738 | 1.7697 | 2.1115 | 2.9308 | 4.0523 | 4.1209 | 5.0827 | 3.1253 | 3.4580 | H3 | 1.0889 | 1.7738 | 1.7744 | 2.1000 | 3.3375 | 4.2658 | 3.9737 | 4.8418 | 2.7080 | 2.6884 | H4 | 1.0910 | 1.7697 | 1.7744 | 2.1092 | 2.6853 | 3.9299 | 4.1907 | 5.1988 | 3.3183 | 3.7970 | C5 | 1.4647 | 2.1115 | 2.1000 | 2.1092 | 1.3562 | 2.1857 | 2.1498 | 3.1562 | 1.3403 | 2.1293 | O6 | 2.4767 | 2.9308 | 3.3375 | 2.6853 | 1.3562 | 1.3356 | 2.1173 | 3.1099 | 2.1790 | 3.1848 | N7 | 3.5868 | 4.0523 | 4.2658 | 3.9299 | 2.1857 | 1.3356 | 1.2961 | 2.0496 | 2.1919 | 3.1906 | C8 | 3.5924 | 4.1209 | 3.9737 | 4.1907 | 2.1498 | 2.1173 | 1.2961 | 1.0362 | 1.3621 | 2.1583 | H9 | 4.5698 | 5.0827 | 4.8418 | 5.1988 | 3.1562 | 3.1099 | 2.0496 | 1.0362 | 2.1450 | 2.6107 | C10 | 2.5368 | 3.1253 | 2.7080 | 3.3183 | 1.3403 | 2.1790 | 2.1919 | 1.3621 | 2.1450 | 1.0362 | H11 | 2.9070 | 3.4580 | 2.6884 | 3.7970 | 2.1293 | 3.1848 | 3.1906 | 2.1583 | 2.6107 | 1.0362 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | O6 | 122.751 | C1 | C5 | C10 | 129.427 | |
H2 | C1 | H3 | 108.851 | H2 | C1 | H4 | 108.330 | |
H2 | C1 | C5 | 110.505 | H3 | C1 | H4 | 108.973 | |
H3 | C1 | C5 | 109.764 | H4 | C1 | C5 | 110.376 | |
C5 | O6 | N7 | 108.578 | C5 | C10 | C8 | 105.406 | |
C5 | C10 | H11 | 126.807 | O6 | C5 | C10 | 107.822 | |
O6 | N7 | C8 | 107.122 | N7 | C8 | H9 | 122.608 | |
N7 | C8 | C10 | 111.072 | C8 | C10 | H11 | 127.787 | |
H9 | C8 | C10 | 126.320 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.530 | |||
2 | H | 0.196 | |||
3 | H | 0.181 | |||
4 | H | 0.196 | |||
5 | C | 0.432 | |||
6 | O | -0.420 | |||
7 | N | -0.158 | |||
8 | C | 0.053 | |||
9 | H | 0.192 | |||
10 | C | -0.321 | |||
11 | H | 0.181 |
x | y | z | |
---|---|---|---|
x | 9.175 | -0.387 | 0.000 |
y | -0.387 | 7.156 | -0.000 |
z | 0.000 | -0.000 | 3.827 |
<r2> | 136.199 |
---|---|
(<r2>)1/2 | 11.670 |