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 | -305.622345 |
Energy at 298.15K | -305.628928 |
HF Energy | -304.690032 |
Nuclear repulsion energy | 218.885633 |
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' | 3679 | 3530 | ||||
2 | A' | 3198 | 3067 | ||||
3 | A' | 3185 | 3055 | ||||
4 | A' | 3136 | 3008 | ||||
5 | A' | 3046 | 2922 | ||||
6 | A' | 1833 | 1758 | ||||
7 | A' | 1717 | 1647 | ||||
8 | A' | 1531 | 1468 | ||||
9 | A' | 1457 | 1397 | ||||
10 | A' | 1417 | 1360 | ||||
11 | A' | 1349 | 1294 | ||||
12 | A' | 1319 | 1265 | ||||
13 | A' | 1232 | 1182 | ||||
14 | A' | 1137 | 1090 | ||||
15 | A' | 990 | 950 | ||||
16 | A' | 891 | 855 | ||||
17 | A' | 624 | 599 | ||||
18 | A' | 497 | 477 | ||||
19 | A' | 385 | 369 | ||||
20 | A' | 196 | 188 | ||||
21 | A" | 3110 | 2983 | ||||
22 | A" | 1521 | 1459 | ||||
23 | A" | 1089 | 1045 | ||||
24 | A" | 992 | 951 | ||||
25 | A" | 826 | 793 | ||||
26 | A" | 687 | 659 | ||||
27 | A" | 591 | 567 | ||||
28 | A" | 193 | 185 | ||||
29 | A" | 189 | 182 | ||||
30 | A" | 88 | 84 |
A | B | C |
---|---|---|
0.32506 | 0.06404 | 0.05404 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.103 | -0.375 | 0.000 |
C2 | 0.000 | 0.612 | 0.000 |
C3 | 1.306 | 0.280 | 0.000 |
C4 | 2.427 | 1.279 | 0.000 |
O5 | -0.675 | -1.673 | 0.000 |
O6 | -2.289 | -0.082 | 0.000 |
H7 | -0.330 | 1.651 | 0.000 |
H8 | 1.581 | -0.777 | 0.000 |
H9 | 2.046 | 2.308 | 0.000 |
H10 | 3.066 | 1.144 | 0.884 |
H11 | 3.066 | 1.144 | -0.884 |
H12 | -1.495 | -2.209 | 0.000 |
C1 | C2 | C3 | C4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4803 | 2.4967 | 3.8989 | 1.3661 | 1.2214 | 2.1687 | 2.7146 | 4.1376 | 4.5251 | 4.5251 | 1.8752 | C2 | 1.4803 | 1.3474 | 2.5172 | 2.3820 | 2.3916 | 1.0904 | 2.1044 | 2.6579 | 3.2355 | 3.2355 | 3.1924 | C3 | 2.4967 | 1.3474 | 1.5021 | 2.7816 | 3.6129 | 2.1345 | 1.0918 | 2.1593 | 2.1513 | 2.1513 | 3.7469 | C4 | 3.8989 | 2.5172 | 1.5021 | 4.2824 | 4.9083 | 2.7819 | 2.2232 | 1.0971 | 1.0995 | 1.0995 | 5.2489 | O5 | 1.3661 | 2.3820 | 2.7816 | 4.2824 | 2.2660 | 3.3414 | 2.4281 | 4.8222 | 4.7662 | 4.7662 | 0.9796 | O6 | 1.2214 | 2.3916 | 3.6129 | 4.9083 | 2.2660 | 2.6151 | 3.9322 | 4.9500 | 5.5645 | 5.5645 | 2.2709 | H7 | 2.1687 | 1.0904 | 2.1345 | 2.7819 | 3.3414 | 2.6151 | 3.0898 | 2.4653 | 3.5461 | 3.5461 | 4.0320 | H8 | 2.7146 | 2.1044 | 1.0918 | 2.2232 | 2.4281 | 3.9322 | 3.0898 | 3.1198 | 2.5839 | 2.5839 | 3.3935 | H9 | 4.1376 | 2.6579 | 2.1593 | 1.0971 | 4.8222 | 4.9500 | 2.4653 | 3.1198 | 1.7828 | 1.7828 | 5.7398 | H10 | 4.5251 | 3.2355 | 2.1513 | 1.0995 | 4.7662 | 5.5645 | 3.5461 | 2.5839 | 1.7828 | 1.7683 | 5.7299 | H11 | 4.5251 | 3.2355 | 2.1513 | 1.0995 | 4.7662 | 5.5645 | 3.5461 | 2.5839 | 1.7828 | 1.7683 | 5.7299 | H12 | 1.8752 | 3.1924 | 3.7469 | 5.2489 | 0.9796 | 2.2709 | 4.0320 | 3.3935 | 5.7398 | 5.7299 | 5.7299 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 123.928 | C1 | C2 | H7 | 114.194 | |
C1 | O5 | H12 | 104.954 | C2 | C1 | O5 | 113.555 | |
C2 | C1 | O6 | 124.275 | C2 | C3 | C4 | 124.018 | |
C2 | C3 | H8 | 118.878 | C3 | C2 | H7 | 121.878 | |
C3 | C4 | H9 | 111.402 | C3 | C4 | H10 | 110.619 | |
C3 | C4 | H11 | 110.619 | C4 | C3 | H8 | 117.105 | |
O5 | C1 | O6 | 122.170 | H9 | C4 | H10 | 108.506 | |
H9 | C4 | H11 | 108.506 | H10 | C4 | H11 | 107.051 |