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 | -230.532144 |
Energy at 298.15K | -230.537982 |
HF Energy | -229.802279 |
Nuclear repulsion energy | 153.048931 |
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' | 3240 | 3040 | 3.96 | |||
2 | A' | 3199 | 3001 | 24.97 | |||
3 | A' | 3184 | 2988 | 1.57 | |||
4 | A' | 3099 | 2907 | 12.81 | |||
5 | A' | 2995 | 2810 | 85.76 | |||
6 | A' | 1873 | 1757 | 207.21 | |||
7 | A' | 1778 | 1668 | 12.29 | |||
8 | A' | 1548 | 1453 | 12.91 | |||
9 | A' | 1479 | 1388 | 1.16 | |||
10 | A' | 1470 | 1380 | 4.80 | |||
11 | A' | 1371 | 1287 | 3.97 | |||
12 | A' | 1323 | 1241 | 0.30 | |||
13 | A' | 1208 | 1133 | 45.95 | |||
14 | A' | 1133 | 1063 | 16.35 | |||
15 | A' | 977 | 917 | 17.69 | |||
16 | A' | 555 | 521 | 10.14 | |||
17 | A' | 471 | 442 | 2.37 | |||
18 | A' | 212 | 199 | 7.25 | |||
19 | A" | 3163 | 2968 | 13.26 | |||
20 | A" | 1538 | 1444 | 8.65 | |||
21 | A" | 1108 | 1040 | 0.79 | |||
22 | A" | 1041 | 977 | 2.57 | |||
23 | A" | 1016 | 953 | 36.61 | |||
24 | A" | 790 | 741 | 0.04 | |||
25 | A" | 286 | 269 | 8.35 | |||
26 | A" | 194 | 182 | 0.50 | |||
27 | A" | 126 | 118 | 2.50 |
A | B | C |
---|---|---|
1.09118 | 0.07277 | 0.06909 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.388 | -0.476 | 0.000 |
C2 | 0.901 | -0.656 | 0.000 |
C3 | 0.000 | 0.335 | 0.000 |
C4 | -1.448 | 0.045 | 0.000 |
O5 | -2.311 | 0.896 | 0.000 |
H6 | -1.708 | -1.035 | 0.000 |
H7 | 0.286 | 1.385 | 0.000 |
H8 | 0.544 | -1.688 | 0.000 |
H9 | 2.659 | 0.583 | 0.000 |
H10 | 2.833 | -0.950 | 0.881 |
H11 | 2.833 | -0.950 | -0.881 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4979 | 2.5217 | 3.8712 | 4.8953 | 4.1339 | 2.8072 | 2.2064 | 1.0930 | 1.0956 | 1.0956 | C2 | 1.4979 | 1.3390 | 2.4514 | 3.5674 | 2.6363 | 2.1315 | 1.0920 | 2.1508 | 2.1444 | 2.1444 | C3 | 2.5217 | 1.3390 | 1.4768 | 2.3784 | 2.1895 | 1.0884 | 2.0948 | 2.6706 | 3.2336 | 3.2336 | C4 | 3.8712 | 2.4514 | 1.4768 | 1.2118 | 1.1113 | 2.1912 | 2.6410 | 4.1422 | 4.4833 | 4.4833 | O5 | 4.8953 | 3.5674 | 2.3784 | 1.2118 | 2.0231 | 2.6428 | 3.8512 | 4.9801 | 5.5365 | 5.5365 | H6 | 4.1339 | 2.6363 | 2.1895 | 1.1113 | 2.0231 | 3.1357 | 2.3451 | 4.6572 | 4.6270 | 4.6270 | H7 | 2.8072 | 2.1315 | 1.0884 | 2.1912 | 2.6428 | 3.1357 | 3.0839 | 2.5049 | 3.5663 | 3.5663 | H8 | 2.2064 | 1.0920 | 2.0948 | 2.6410 | 3.8512 | 2.3451 | 3.0839 | 3.1032 | 2.5616 | 2.5616 | H9 | 1.0930 | 2.1508 | 2.6706 | 4.1422 | 4.9801 | 4.6572 | 2.5049 | 3.1032 | 1.7769 | 1.7769 | H10 | 1.0956 | 2.1444 | 3.2336 | 4.4833 | 5.5365 | 4.6270 | 3.5663 | 2.5616 | 1.7769 | 1.7629 | H11 | 1.0956 | 2.1444 | 3.2336 | 4.4833 | 5.5365 | 4.6270 | 3.5663 | 2.5616 | 1.7769 | 1.7629 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 125.378 | C1 | C2 | H8 | 115.961 | |
C2 | C1 | H9 | 111.268 | C2 | C1 | H10 | 110.592 | |
C2 | C1 | H11 | 110.592 | C2 | C3 | C4 | 120.981 | |
C2 | C3 | H7 | 122.486 | C3 | C2 | H8 | 118.661 | |
C3 | C4 | O5 | 124.117 | C3 | C4 | H6 | 114.826 | |
C4 | C3 | H7 | 116.533 | O5 | C4 | H6 | 121.057 | |
H9 | C1 | H10 | 108.564 | H9 | C1 | H11 | 108.564 | |
H10 | C1 | H11 | 107.134 |