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 | -152.276287 |
Energy at 298.15K | -152.282854 |
HF Energy | -152.129596 |
Nuclear repulsion energy | 79.847758 |
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' | 3870 | 3440 | 46.94 | 46.53 | 0.31 | 0.47 |
2 | A' | 3563 | 3167 | 1.98 | 25.53 | 0.75 | 0.86 |
3 | A' | 3381 | 3006 | 1.39 | 34.84 | 0.02 | 0.04 |
4 | A' | 3328 | 2958 | 14.05 | 33.32 | 0.16 | 0.28 |
5 | A' | 1748 | 1553 | 0.75 | 0.59 | 0.72 | 0.83 |
6 | A' | 1725 | 1534 | 2.95 | 24.86 | 0.75 | 0.86 |
7 | A' | 1676 | 1490 | 7.42 | 7.14 | 0.72 | 0.84 |
8 | A' | 1601 | 1423 | 1.70 | 2.67 | 0.75 | 0.85 |
9 | A' | 1467 | 1304 | 32.58 | 8.25 | 0.75 | 0.86 |
10 | A' | 1251 | 1112 | 1.16 | 5.58 | 0.50 | 0.67 |
11 | A' | 1146 | 1019 | 7.07 | 3.42 | 0.36 | 0.52 |
12 | A' | 1003 | 891 | 0.20 | 6.51 | 0.30 | 0.47 |
13 | A' | 410 | 364 | 5.19 | 0.36 | 0.66 | 0.80 |
14 | A" | 3565 | 3169 | 2.32 | 21.06 | 0.75 | 0.86 |
15 | A" | 3434 | 3052 | 19.81 | 29.58 | 0.75 | 0.86 |
16 | A" | 1722 | 1531 | 0.76 | 15.92 | 0.75 | 0.86 |
17 | A" | 1418 | 1260 | 0.03 | 13.30 | 0.75 | 0.86 |
18 | A" | 1258 | 1118 | 7.99 | 3.69 | 0.75 | 0.86 |
19 | A" | 895 | 796 | 0.00 | 0.01 | 0.75 | 0.86 |
20 | A" | 355 | 316 | 64.02 | 7.56 | 0.75 | 0.86 |
21 | A" | 210 | 186 | 1.94 | 0.04 | 0.75 | 0.86 |
A | B | C |
---|---|---|
1.12025 | 0.29767 | 0.25851 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.201 | -0.432 | 0.000 |
C2 | 0.000 | 0.565 | 0.000 |
O3 | -1.236 | -0.218 | 0.000 |
H4 | -1.937 | 0.519 | 0.000 |
H5 | 2.155 | 0.121 | 0.000 |
H6 | 1.165 | -1.075 | 0.895 |
H7 | 1.165 | -1.075 | -0.895 |
H8 | 0.068 | 1.226 | 0.897 |
H9 | 0.068 | 1.226 | -0.897 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5600 | 2.4456 | 3.2782 | 1.1030 | 1.1027 | 1.1027 | 2.1987 | 2.1987 | C2 | 1.5600 | 1.4624 | 1.9376 | 2.2000 | 2.2013 | 2.2013 | 1.1161 | 1.1161 | O3 | 2.4456 | 1.4624 | 1.0167 | 3.4074 | 2.7014 | 2.7014 | 2.1414 | 2.1414 | H4 | 3.2782 | 1.9376 | 1.0167 | 4.1111 | 3.6000 | 3.6000 | 2.3072 | 2.3072 | H5 | 1.1030 | 2.2000 | 3.4074 | 4.1111 | 1.7923 | 1.7923 | 2.5259 | 2.5259 | H6 | 1.1027 | 2.2013 | 2.7014 | 3.6000 | 1.7923 | 1.7895 | 2.5488 | 3.1155 | H7 | 1.1027 | 2.2013 | 2.7014 | 3.6000 | 1.7923 | 1.7895 | 3.1155 | 2.5488 | H8 | 2.1987 | 1.1161 | 2.1414 | 2.3072 | 2.5259 | 2.5488 | 3.1155 | 1.7937 | H9 | 2.1987 | 1.1161 | 2.1414 | 2.3072 | 2.5259 | 3.1155 | 2.5488 | 1.7937 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 107.977 | C1 | C2 | H8 | 109.362 | |
C1 | C2 | H9 | 109.362 | C2 | C1 | H5 | 110.224 | |
C2 | C1 | H6 | 110.341 | C2 | C1 | H7 | 110.341 | |
C2 | O3 | H4 | 101.283 | O3 | C2 | H8 | 111.589 | |
O3 | C2 | H9 | 111.589 | H5 | C1 | H6 | 108.705 | |
H5 | C1 | H7 | 108.705 | H6 | C1 | H7 | 108.472 | |
H8 | C2 | H9 | 106.936 |