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 | -209.579948 |
Energy at 298.15K | -209.584358 |
HF Energy | -208.853903 |
Nuclear repulsion energy | 137.833663 |
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' | 3215 | 3055 | 4.85 | |||
2 | A' | 3198 | 3038 | 7.82 | |||
3 | A' | 3173 | 3015 | 8.38 | |||
4 | A' | 3072 | 2919 | 12.12 | |||
5 | A' | 2190 | 2081 | 0.48 | |||
6 | A' | 1704 | 1619 | 5.61 | |||
7 | A' | 1509 | 1434 | 13.75 | |||
8 | A' | 1428 | 1357 | 2.02 | |||
9 | A' | 1332 | 1266 | 0.14 | |||
10 | A' | 1313 | 1248 | 0.76 | |||
11 | A' | 1147 | 1090 | 0.00 | |||
12 | A' | 1045 | 993 | 5.22 | |||
13 | A' | 917 | 872 | 6.04 | |||
14 | A' | 553 | 526 | 0.02 | |||
15 | A' | 393 | 373 | 1.23 | |||
16 | A' | 174 | 166 | 3.87 | |||
17 | A" | 3149 | 2992 | 9.81 | |||
18 | A" | 1494 | 1420 | 8.63 | |||
19 | A" | 1072 | 1018 | 0.97 | |||
20 | A" | 990 | 941 | 43.32 | |||
21 | A" | 788 | 748 | 0.73 | |||
22 | A" | 474 | 450 | 3.69 | |||
23 | A" | 197 | 187 | 1.42 | |||
24 | A" | 172 | 163 | 0.46 |
A | B | C |
---|---|---|
1.26378 | 0.07603 | 0.07268 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 2.642 | 0.458 | 0.000 |
H2 | 2.653 | -1.085 | 0.881 |
H3 | 2.653 | -1.085 | -0.881 |
C4 | 2.262 | -0.567 | 0.000 |
H5 | 0.275 | -1.563 | 0.000 |
C6 | 0.765 | -0.591 | 0.000 |
H7 | 0.447 | 1.506 | 0.000 |
C8 | 0.000 | 0.516 | 0.000 |
N9 | -2.607 | 0.414 | 0.000 |
C10 | -1.431 | 0.454 | 0.000 |
H1 | H2 | H3 | C4 | H5 | C6 | H7 | C8 | N9 | C10 | |
---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7770 | 1.7770 | 1.0928 | 3.1126 | 2.1501 | 2.4330 | 2.6431 | 5.2494 | 4.0733 | H2 | 1.7770 | 1.7627 | 1.0949 | 2.5805 | 2.1411 | 3.5156 | 3.2215 | 5.5398 | 4.4525 | H3 | 1.7770 | 1.7627 | 1.0949 | 2.5805 | 2.1411 | 3.5156 | 3.2215 | 5.5398 | 4.4525 | C4 | 1.0928 | 1.0949 | 1.0949 | 2.2227 | 1.4967 | 2.7552 | 2.5075 | 4.9664 | 3.8313 | H5 | 3.1126 | 2.5805 | 2.5805 | 2.2227 | 1.0889 | 3.0744 | 2.0971 | 3.4949 | 2.6421 | C6 | 2.1501 | 2.1411 | 2.1411 | 1.4967 | 1.0889 | 2.1213 | 1.3455 | 3.5186 | 2.4322 | H7 | 2.4330 | 3.5156 | 3.5156 | 2.7552 | 3.0744 | 2.1213 | 1.0868 | 3.2433 | 2.1525 | C8 | 2.6431 | 3.2215 | 3.2215 | 2.5075 | 2.0971 | 1.3455 | 1.0868 | 2.6088 | 1.4322 | N9 | 5.2494 | 5.5398 | 5.5398 | 4.9664 | 3.4949 | 3.5186 | 3.2433 | 2.6088 | 1.1766 | C10 | 4.0733 | 4.4525 | 4.4525 | 3.8313 | 2.6421 | 2.4322 | 2.1525 | 1.4322 | 1.1766 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C4 | H2 | 108.645 | H1 | C4 | H3 | 108.645 | |
H1 | C4 | C6 | 111.308 | H2 | C4 | H3 | 107.219 | |
H2 | C4 | C6 | 110.453 | H3 | C4 | C6 | 110.453 | |
C4 | C6 | H5 | 117.684 | C4 | C6 | C8 | 123.738 | |
H5 | C6 | C8 | 118.578 | C6 | C8 | H7 | 121.046 | |
C6 | C8 | C10 | 122.205 | H7 | C8 | C10 | 116.748 | |
C8 | C10 | N9 | 179.505 |