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 | CS | 1A |
hartrees | |
---|---|
Energy at 0K | -322.545792 |
Energy at 298.15K | -322.552211 |
HF Energy | -321.533033 |
Nuclear repulsion energy | 273.682706 |
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 | 3266 | 3065 | 10.41 | |||
2 | A | 3242 | 3042 | 3.31 | |||
3 | A | 3193 | 2996 | 29.15 | |||
4 | A | 3172 | 2976 | 1.62 | |||
5 | A | 3069 | 2880 | 1.68 | |||
6 | A | 1907 | 1790 | 225.64 | |||
7 | A | 1771 | 1662 | 32.69 | |||
8 | A | 1710 | 1605 | 60.47 | |||
9 | A | 1501 | 1409 | 16.72 | |||
10 | A | 1472 | 1381 | 33.28 | |||
11 | A | 1445 | 1356 | 6.97 | |||
12 | A | 1381 | 1295 | 7.14 | |||
13 | A | 1273 | 1195 | 44.04 | |||
14 | A | 1219 | 1143 | 0.72 | |||
15 | A | 1190 | 1117 | 28.57 | |||
16 | A | 1036 | 972 | 2.77 | |||
17 | A | 1027 | 963 | 3.32 | |||
18 | A | 1007 | 945 | 31.22 | |||
19 | A | 987 | 926 | 0.76 | |||
20 | A | 972 | 912 | 3.73 | |||
21 | A | 954 | 895 | 2.50 | |||
22 | A | 795 | 746 | 4.55 | |||
23 | A | 734 | 688 | 58.48 | |||
24 | A | 646 | 606 | 0.73 | |||
25 | A | 585 | 549 | 1.19 | |||
26 | A | 545 | 511 | 1.91 | |||
27 | A | 478 | 448 | 2.72 | |||
28 | A | 431 | 404 | 2.88 | |||
29 | A | 278 | 261 | 2.01 | |||
30 | A | 88 | 83 | 2.04 |
A | B | C |
---|---|---|
0.17143 | 0.09647 | 0.06499 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.363 | -1.286 | 0.098 |
C2 | 1.049 | -0.040 | 0.005 |
C3 | 0.264 | 1.267 | 0.130 |
C4 | -1.218 | 1.131 | -0.045 |
C5 | -1.778 | -0.084 | -0.099 |
C6 | -0.920 | -1.275 | 0.031 |
O7 | 2.248 | -0.027 | -0.139 |
H8 | 0.687 | 1.969 | -0.597 |
H9 | -1.815 | 2.038 | -0.104 |
H10 | -2.847 | -0.231 | -0.210 |
H11 | -1.420 | -2.244 | 0.088 |
H12 | 0.488 | 1.696 | 1.117 |
N1 | C2 | C3 | C4 | C5 | C6 | O7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4255 | 2.5547 | 2.8912 | 2.4623 | 1.2841 | 2.2790 | 3.3438 | 3.9790 | 3.3929 | 2.0242 | 3.1535 | C2 | 1.4255 | 1.5297 | 2.5525 | 2.8292 | 2.3242 | 1.2069 | 2.1283 | 3.5407 | 3.9074 | 3.3112 | 2.1368 | C3 | 2.5547 | 1.5297 | 1.4990 | 2.4592 | 2.8054 | 2.3832 | 1.0952 | 2.2302 | 3.4702 | 3.8944 | 1.0996 | C4 | 2.8912 | 2.5525 | 1.4990 | 1.3387 | 2.4249 | 3.6554 | 2.1535 | 1.0879 | 2.1299 | 3.3835 | 2.1402 | C5 | 2.4623 | 2.8292 | 2.4592 | 1.3387 | 1.4729 | 4.0259 | 3.2462 | 2.1229 | 1.0855 | 2.1972 | 3.1276 | C6 | 1.2841 | 2.3242 | 2.8054 | 2.4249 | 1.4729 | 3.4085 | 3.6737 | 3.4343 | 2.2052 | 1.0927 | 3.4620 | O7 | 2.2790 | 1.2069 | 2.3832 | 3.6554 | 4.0259 | 3.4085 | 2.5748 | 4.5577 | 5.0997 | 4.2920 | 2.7642 | H8 | 3.3438 | 2.1283 | 1.0952 | 2.1535 | 3.2462 | 3.6737 | 2.5748 | 2.5512 | 4.1812 | 4.7602 | 1.7468 | H9 | 3.9790 | 3.5407 | 2.2302 | 1.0879 | 2.1229 | 3.4343 | 4.5577 | 2.5512 | 2.4955 | 4.3049 | 2.6291 | H10 | 3.3929 | 3.9074 | 3.4702 | 2.1299 | 1.0855 | 2.2052 | 5.0997 | 4.1812 | 2.4955 | 2.4855 | 4.0743 | H11 | 2.0242 | 3.3112 | 3.8944 | 3.3835 | 2.1972 | 1.0927 | 4.2920 | 4.7602 | 4.3049 | 2.4855 | 4.4973 | H12 | 3.1535 | 2.1368 | 1.0996 | 2.1402 | 3.1276 | 3.4620 | 2.7642 | 1.7468 | 2.6291 | 4.0743 | 4.4973 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 119.605 | N1 | C2 | O7 | 119.708 | |
N1 | C6 | C5 | 126.391 | N1 | C6 | H11 | 116.549 | |
C2 | N1 | C6 | 118.037 | C2 | C3 | C4 | 114.867 | |
C2 | C3 | H8 | 107.189 | C2 | C3 | H12 | 107.591 | |
C3 | C2 | O7 | 120.661 | C3 | C4 | C5 | 120.029 | |
C3 | C4 | H9 | 118.244 | C4 | C3 | H8 | 111.274 | |
C4 | C3 | H12 | 109.946 | C4 | C5 | C6 | 119.107 | |
C4 | C5 | H10 | 122.596 | C5 | C4 | H9 | 121.716 | |
C5 | C6 | H11 | 117.056 | C6 | C5 | H10 | 118.277 | |
H8 | C3 | H12 | 105.482 |