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 | -154.550682 |
Energy at 298.15K | -154.557416 |
HF Energy | -154.074152 |
Nuclear repulsion energy | 81.636874 |
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' | 3767 | 3557 | 13.77 | |||
2 | A' | 3157 | 2981 | 27.88 | |||
3 | A' | 3079 | 2908 | 13.66 | |||
4 | A' | 3022 | 2854 | 60.78 | |||
5 | A' | 1587 | 1499 | 2.21 | |||
6 | A' | 1552 | 1465 | 3.19 | |||
7 | A' | 1510 | 1426 | 14.50 | |||
8 | A' | 1450 | 1370 | 0.94 | |||
9 | A' | 1319 | 1245 | 91.84 | |||
10 | A' | 1147 | 1083 | 22.48 | |||
11 | A' | 1078 | 1018 | 45.20 | |||
12 | A' | 933 | 881 | 9.42 | |||
13 | A' | 425 | 402 | 12.29 | |||
14 | A" | 3167 | 2990 | 29.19 | |||
15 | A" | 3054 | 2883 | 65.31 | |||
16 | A" | 1535 | 1450 | 4.44 | |||
17 | A" | 1328 | 1254 | 0.10 | |||
18 | A" | 1218 | 1150 | 5.01 | |||
19 | A" | 841 | 795 | 0.00 | |||
20 | A" | 314 | 296 | 115.28 | |||
21 | A" | 261 | 246 | 25.27 |
A | B | C |
---|---|---|
1.15833 | 0.31376 | 0.27228 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.169 | -0.409 | 0.000 |
C2 | 0.000 | 0.558 | 0.000 |
O3 | -1.194 | -0.217 | 0.000 |
H4 | -1.952 | 0.386 | 0.000 |
H5 | 2.121 | 0.136 | 0.000 |
H6 | 1.128 | -1.049 | 0.889 |
H7 | 1.128 | -1.049 | -0.889 |
H8 | 0.055 | 1.209 | 0.889 |
H9 | 0.055 | 1.209 | -0.889 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5177 | 2.3712 | 3.2212 | 1.0970 | 1.0957 | 1.0957 | 2.1567 | 2.1567 | C2 | 1.5177 | 1.4236 | 1.9596 | 2.1631 | 2.1553 | 2.1553 | 1.1031 | 1.1031 | O3 | 2.3712 | 1.4236 | 0.9687 | 3.3342 | 2.6219 | 2.6219 | 2.0939 | 2.0939 | H4 | 3.2212 | 1.9596 | 0.9687 | 4.0811 | 3.5123 | 3.5123 | 2.3443 | 2.3443 | H5 | 1.0970 | 2.1631 | 3.3342 | 4.0811 | 1.7832 | 1.7832 | 2.4925 | 2.4925 | H6 | 1.0957 | 2.1553 | 2.6219 | 3.5123 | 1.7832 | 1.7775 | 2.5001 | 3.0676 | H7 | 1.0957 | 2.1553 | 2.6219 | 3.5123 | 1.7832 | 1.7775 | 3.0676 | 2.5001 | H8 | 2.1567 | 1.1031 | 2.0939 | 2.3443 | 2.4925 | 2.5001 | 3.0676 | 1.7777 | H9 | 2.1567 | 1.1031 | 2.0939 | 2.3443 | 2.4925 | 3.0676 | 2.5001 | 1.7777 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 107.403 | C1 | C2 | H8 | 109.742 | |
C1 | C2 | H9 | 109.742 | C2 | C1 | H5 | 110.610 | |
C2 | C1 | H6 | 110.065 | C2 | C1 | H7 | 110.065 | |
C2 | O3 | H4 | 108.496 | O3 | C2 | H8 | 111.296 | |
O3 | C2 | H9 | 111.296 | H5 | C1 | H6 | 108.824 | |
H5 | C1 | H7 | 108.824 | H6 | C1 | H7 | 108.405 | |
H8 | C2 | H9 | 107.366 |
Electronic state