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 | -231.775738 |
Energy at 298.15K | -231.784251 |
HF Energy | -231.032498 |
Nuclear repulsion energy | 175.458759 |
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' | 3169 | 3011 | 23.73 | |||
2 | A' | 3162 | 3005 | 47.49 | |||
3 | A' | 3116 | 2961 | 4.82 | |||
4 | A' | 3072 | 2919 | 15.57 | |||
5 | A' | 2914 | 2769 | 112.58 | |||
6 | A' | 1781 | 1693 | 128.86 | |||
7 | A' | 1550 | 1473 | 23.04 | |||
8 | A' | 1543 | 1466 | 8.65 | |||
9 | A' | 1456 | 1384 | 5.32 | |||
10 | A' | 1435 | 1364 | 3.29 | |||
11 | A' | 1340 | 1273 | 0.38 | |||
12 | A' | 1212 | 1152 | 0.02 | |||
13 | A' | 1204 | 1144 | 8.32 | |||
14 | A' | 955 | 908 | 16.36 | |||
15 | A' | 864 | 821 | 22.19 | |||
16 | A' | 554 | 527 | 5.66 | |||
17 | A' | 359 | 341 | 6.63 | |||
18 | A' | 337 | 320 | 0.18 | |||
19 | A' | 244 | 232 | 0.82 | |||
20 | A" | 3168 | 3011 | 13.07 | |||
21 | A" | 3157 | 3000 | 3.05 | |||
22 | A" | 3070 | 2918 | 22.05 | |||
23 | A" | 1531 | 1454 | 3.14 | |||
24 | A" | 1523 | 1447 | 1.28 | |||
25 | A" | 1433 | 1362 | 8.38 | |||
26 | A" | 1371 | 1303 | 0.43 | |||
27 | A" | 1164 | 1106 | 1.07 | |||
28 | A" | 1011 | 961 | 0.77 | |||
29 | A" | 968 | 920 | 0.27 | |||
30 | A" | 947 | 900 | 1.51 | |||
31 | A" | 339 | 322 | 0.64 | |||
32 | A" | 215 | 204 | 0.03 | |||
33 | A" | 59 | 56 | 5.23 |
A | B | C |
---|---|---|
0.25736 | 0.12401 | 0.09381 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.297 | 0.556 | 2.166 |
H2 | 0.297 | 0.556 | -2.166 |
H3 | -1.028 | 1.359 | -1.305 |
H4 | -1.028 | 1.359 | 1.305 |
H5 | 0.596 | 2.056 | 1.274 |
H6 | 0.596 | 2.056 | -1.274 |
C7 | 0.039 | 1.116 | -1.264 |
C8 | 0.039 | 1.116 | 1.264 |
H9 | 1.424 | 0.031 | 0.000 |
C10 | 0.368 | 0.317 | 0.000 |
C11 | -0.432 | -0.965 | 0.000 |
H12 | -1.537 | -0.816 | 0.000 |
O13 | 0.039 | -2.082 | 0.000 |
H1 | H2 | H3 | H4 | H5 | H6 | C7 | C8 | H9 | C10 | C11 | H12 | O13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 4.3322 | 3.8017 | 1.7728 | 1.7706 | 3.7647 | 3.4849 | 1.0930 | 2.4974 | 2.1803 | 2.7451 | 3.1526 | 3.4232 | H2 | 4.3322 | 1.7728 | 3.8017 | 3.7647 | 1.7706 | 1.0930 | 3.4849 | 2.4974 | 2.1803 | 2.7451 | 3.1526 | 3.4232 | H3 | 3.8017 | 1.7728 | 2.6108 | 3.1267 | 1.7674 | 1.0947 | 2.7924 | 3.0791 | 2.1766 | 2.7313 | 2.5872 | 3.8323 | H4 | 1.7728 | 3.8017 | 2.6108 | 1.7674 | 3.1267 | 2.7924 | 1.0947 | 3.0791 | 2.1766 | 2.7313 | 2.5872 | 3.8323 | H5 | 1.7706 | 3.7647 | 3.1267 | 1.7674 | 2.5480 | 2.7632 | 1.0930 | 2.5314 | 2.1674 | 3.4356 | 3.7973 | 4.3655 | H6 | 3.7647 | 1.7706 | 1.7674 | 3.1267 | 2.5480 | 1.0930 | 2.7632 | 2.5314 | 2.1674 | 3.4356 | 3.7973 | 4.3655 | C7 | 3.4849 | 1.0930 | 1.0947 | 2.7924 | 2.7632 | 1.0930 | 2.5276 | 2.1665 | 1.5307 | 2.4793 | 2.7948 | 3.4387 | C8 | 1.0930 | 3.4849 | 2.7924 | 1.0947 | 1.0930 | 2.7632 | 2.5276 | 2.1665 | 1.5307 | 2.4793 | 2.7948 | 3.4387 | H9 | 2.4974 | 2.4974 | 3.0791 | 3.0791 | 2.5314 | 2.5314 | 2.1665 | 2.1665 | 1.0946 | 2.1064 | 3.0801 | 2.5271 | C10 | 2.1803 | 2.1803 | 2.1766 | 2.1766 | 2.1674 | 2.1674 | 1.5307 | 1.5307 | 1.0946 | 1.5108 | 2.2163 | 2.4220 | C11 | 2.7451 | 2.7451 | 2.7313 | 2.7313 | 3.4356 | 3.4356 | 2.4793 | 2.4793 | 2.1064 | 1.5108 | 1.1153 | 1.2127 | H12 | 3.1526 | 3.1526 | 2.5872 | 2.5872 | 3.7973 | 3.7973 | 2.7948 | 2.7948 | 3.0801 | 2.2163 | 1.1153 | 2.0219 | O13 | 3.4232 | 3.4232 | 3.8323 | 3.8323 | 4.3655 | 4.3655 | 3.4387 | 3.4387 | 2.5271 | 2.4220 | 1.2127 | 2.0219 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C8 | H4 | 108.259 | H1 | C8 | H5 | 108.186 | |
H1 | C8 | C10 | 111.310 | H2 | C7 | H3 | 108.259 | |
H2 | C7 | H6 | 108.186 | H2 | C7 | C10 | 111.310 | |
H3 | C7 | H6 | 107.778 | H3 | C7 | C10 | 110.905 | |
H4 | C8 | H5 | 107.778 | H4 | C8 | C10 | 110.905 | |
H5 | C8 | C10 | 110.283 | H6 | C7 | C10 | 110.283 | |
C7 | C10 | C8 | 111.304 | C7 | C10 | H9 | 110.112 | |
C7 | C10 | C11 | 109.199 | C8 | C10 | H9 | 110.112 | |
C8 | C10 | C11 | 109.199 | H9 | C10 | C11 | 106.800 | |
C10 | C11 | H12 | 114.273 | C10 | C11 | O13 | 125.210 | |
H12 | C11 | O13 | 120.517 |
Electronic state