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 | -192.560608 |
Energy at 298.15K | -192.566923 |
HF Energy | -191.952816 |
Nuclear repulsion energy | 120.107742 |
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' | 3844 | 3616 | 34.83 | |||
2 | A' | 3356 | 3156 | 6.77 | |||
3 | A' | 3245 | 3052 | 2.49 | |||
4 | A' | 3243 | 3050 | 13.00 | |||
5 | A' | 3127 | 2941 | 14.86 | |||
6 | A' | 1746 | 1642 | 117.77 | |||
7 | A' | 1539 | 1448 | 9.31 | |||
8 | A' | 1491 | 1403 | 1.15 | |||
9 | A' | 1451 | 1365 | 34.43 | |||
10 | A' | 1379 | 1297 | 29.99 | |||
11 | A' | 1214 | 1142 | 134.99 | |||
12 | A' | 1046 | 983 | 37.60 | |||
13 | A' | 992 | 933 | 12.37 | |||
14 | A' | 878 | 826 | 10.75 | |||
15 | A' | 479 | 450 | 19.39 | |||
16 | A' | 410 | 386 | 1.37 | |||
17 | A" | 3213 | 3022 | 8.66 | |||
18 | A" | 1514 | 1424 | 8.08 | |||
19 | A" | 1088 | 1023 | 0.45 | |||
20 | A" | 747 | 703 | 82.53 | |||
21 | A" | 723 | 680 | 1.53 | |||
22 | A" | 475 | 447 | 4.52 | |||
23 | A" | 396 | 372 | 114.44 | |||
24 | A" | 173 | 163 | 2.82 |
A | B | C |
---|---|---|
0.33431 | 0.30248 | 0.16362 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.965 | -1.043 | 0.000 |
C2 | 0.000 | 0.096 | 0.000 |
C3 | 0.325 | 1.400 | 0.000 |
O4 | -1.298 | -0.371 | 0.000 |
H5 | 1.989 | -0.677 | 0.000 |
H6 | 0.807 | -1.665 | 0.881 |
H7 | 0.807 | -1.665 | -0.881 |
H8 | 1.362 | 1.697 | 0.000 |
H9 | -0.427 | 2.177 | 0.000 |
H10 | -1.904 | 0.384 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4936 | 2.5252 | 2.3607 | 1.0873 | 1.0900 | 1.0900 | 2.7688 | 3.5084 | 3.2045 | C2 | 1.4936 | 1.3431 | 1.3791 | 2.1343 | 2.1287 | 2.1287 | 2.1015 | 2.1241 | 1.9253 | C3 | 2.5252 | 1.3431 | 2.4017 | 2.6609 | 3.2252 | 3.2252 | 1.0781 | 1.0818 | 2.4497 | O4 | 2.3607 | 1.3791 | 2.4017 | 3.3009 | 2.6234 | 2.6234 | 3.3686 | 2.6929 | 0.9681 | H5 | 1.0873 | 2.1343 | 2.6609 | 3.3009 | 1.7747 | 1.7747 | 2.4558 | 3.7394 | 4.0349 | H6 | 1.0900 | 2.1287 | 3.2252 | 2.6234 | 1.7747 | 1.7619 | 3.5199 | 4.1309 | 3.5107 | H7 | 1.0900 | 2.1287 | 3.2252 | 2.6234 | 1.7747 | 1.7619 | 3.5199 | 4.1309 | 3.5107 | H8 | 2.7688 | 2.1015 | 1.0781 | 3.3686 | 2.4558 | 3.5199 | 3.5199 | 1.8515 | 3.5196 | H9 | 3.5084 | 2.1241 | 1.0818 | 2.6929 | 3.7394 | 4.1309 | 4.1309 | 1.8515 | 2.3235 | H10 | 3.2045 | 1.9253 | 2.4497 | 0.9681 | 4.0349 | 3.5107 | 3.5107 | 3.5196 | 2.3235 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 125.709 | C1 | C2 | O4 | 110.463 | |
C2 | C1 | H5 | 110.590 | C2 | C1 | H6 | 109.986 | |
C2 | C1 | H7 | 109.986 | C2 | C3 | H8 | 120.048 | |
C2 | C3 | H9 | 121.941 | C2 | O4 | H10 | 108.968 | |
C3 | C2 | O4 | 123.828 | H5 | C1 | H6 | 109.192 | |
H5 | C1 | H7 | 109.192 | H6 | C1 | H7 | 107.842 | |
H8 | C3 | H9 | 118.011 |