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 | -192.579148 |
Energy at 298.15K | -192.585479 |
HF Energy | -191.953004 |
Nuclear repulsion energy | 120.234036 |
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' | 3846 | 3612 | 35.06 | |||
2 | A' | 3359 | 3155 | 6.64 | |||
3 | A' | 3248 | 3051 | 4.24 | |||
4 | A' | 3246 | 3049 | 10.97 | |||
5 | A' | 3129 | 2939 | 14.66 | |||
6 | A' | 1749 | 1643 | 118.66 | |||
7 | A' | 1542 | 1448 | 9.37 | |||
8 | A' | 1494 | 1403 | 1.25 | |||
9 | A' | 1454 | 1365 | 34.98 | |||
10 | A' | 1380 | 1296 | 30.36 | |||
11 | A' | 1215 | 1141 | 135.02 | |||
12 | A' | 1047 | 983 | 37.70 | |||
13 | A' | 994 | 933 | 12.26 | |||
14 | A' | 879 | 826 | 10.64 | |||
15 | A' | 480 | 451 | 19.40 | |||
16 | A' | 411 | 386 | 1.38 | |||
17 | A" | 3217 | 3021 | 8.45 | |||
18 | A" | 1516 | 1424 | 8.24 | |||
19 | A" | 1089 | 1023 | 0.39 | |||
20 | A" | 753 | 708 | 83.08 | |||
21 | A" | 725 | 681 | 1.36 | |||
22 | A" | 479 | 450 | 4.31 | |||
23 | A" | 399 | 375 | 114.91 | |||
24 | A" | 176 | 165 | 2.77 |
A | B | C |
---|---|---|
0.33499 | 0.30317 | 0.16397 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.964 | -1.042 | 0.000 |
C2 | 0.000 | 0.096 | 0.000 |
C3 | 0.325 | 1.398 | 0.000 |
O4 | -1.296 | -0.371 | 0.000 |
H5 | 1.987 | -0.677 | 0.000 |
H6 | 0.806 | -1.664 | 0.880 |
H7 | 0.806 | -1.664 | -0.880 |
H8 | 1.360 | 1.695 | 0.000 |
H9 | -0.426 | 2.175 | 0.000 |
H10 | -1.903 | 0.383 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4919 | 2.5223 | 2.3579 | 1.0861 | 1.0888 | 1.0888 | 2.7659 | 3.5047 | 3.2016 | C2 | 1.4919 | 1.3417 | 1.3776 | 2.1324 | 2.1263 | 2.1263 | 2.0994 | 2.1221 | 1.9242 | C3 | 2.5223 | 1.3417 | 2.3993 | 2.6585 | 3.2216 | 3.2216 | 1.0770 | 1.0808 | 2.4483 | O4 | 2.3579 | 1.3776 | 2.3993 | 3.2975 | 2.6201 | 2.6201 | 3.3653 | 2.6905 | 0.9675 | H5 | 1.0861 | 2.1324 | 2.6585 | 3.2975 | 1.7727 | 1.7727 | 2.4538 | 3.7360 | 4.0318 | H6 | 1.0888 | 2.1263 | 3.2216 | 2.6201 | 1.7727 | 1.7599 | 3.5162 | 4.1265 | 3.5072 | H7 | 1.0888 | 2.1263 | 3.2216 | 2.6201 | 1.7727 | 1.7599 | 3.5162 | 4.1265 | 3.5072 | H8 | 2.7659 | 2.0994 | 1.0770 | 3.3653 | 2.4538 | 3.5162 | 3.5162 | 1.8496 | 3.5172 | H9 | 3.5047 | 2.1221 | 1.0808 | 2.6905 | 3.7360 | 4.1265 | 4.1265 | 1.8496 | 2.3225 | H10 | 3.2016 | 1.9242 | 2.4483 | 0.9675 | 4.0318 | 3.5072 | 3.5072 | 3.5172 | 2.3225 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 125.705 | C1 | C2 | O4 | 110.451 | |
C2 | C1 | H5 | 110.627 | C2 | C1 | H6 | 109.979 | |
C2 | C1 | H7 | 109.979 | C2 | C3 | H8 | 120.056 | |
C2 | C3 | H9 | 121.955 | C2 | O4 | H10 | 109.025 | |
C3 | C2 | O4 | 123.844 | H5 | C1 | H6 | 109.185 | |
H5 | C1 | H7 | 109.185 | H6 | C1 | H7 | 107.830 | |
H8 | C3 | H9 | 117.989 |