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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -228.559328 |
Energy at 298.15K | -228.565264 |
HF Energy | -228.148311 |
Nuclear repulsion energy | 121.025009 |
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' | 3165 | 3007 | 17.48 | |||
2 | A' | 3107 | 2952 | 12.74 | |||
3 | A' | 3079 | 2925 | 10.69 | |||
4 | A' | 1580 | 1502 | 3.49 | |||
5 | A' | 1571 | 1493 | 4.98 | |||
6 | A' | 1494 | 1419 | 9.47 | |||
7 | A' | 1432 | 1360 | 4.10 | |||
8 | A' | 1291 | 1226 | 170.93 | |||
9 | A' | 1167 | 1109 | 5.06 | |||
10 | A' | 1044 | 992 | 13.19 | |||
11 | A' | 820 | 779 | 7.17 | |||
12 | A' | 489 | 465 | 9.62 | |||
13 | A' | 301 | 286 | 1.09 | |||
14 | A" | 3188 | 3028 | 36.49 | |||
15 | A" | 3166 | 3008 | 0.97 | |||
16 | A" | 1560 | 1482 | 6.92 | |||
17 | A" | 1318 | 1253 | 0.14 | |||
18 | A" | 1186 | 1127 | 5.10 | |||
19 | A" | 848 | 805 | 1.23 | |||
20 | A" | 233 | 221 | 0.72 | |||
21 | A" | 66 | 63 | 0.04 |
A | B | C |
---|---|---|
1.06175 | 0.14117 | 0.13083 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.508 | 0.943 | 0.000 |
C2 | 0.000 | 0.715 | 0.000 |
O3 | -0.191 | -0.784 | 0.000 |
O4 | -1.522 | -1.111 | 0.000 |
H5 | 1.720 | 2.021 | 0.000 |
H6 | 1.965 | 0.497 | 0.891 |
H7 | 1.965 | 0.497 | -0.891 |
H8 | -0.495 | 1.103 | -0.896 |
H9 | -0.495 | 1.103 | 0.896 |
C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5251 | 2.4227 | 3.6608 | 1.0984 | 1.0963 | 1.0963 | 2.2005 | 2.2005 | C2 | 1.5251 | 1.5108 | 2.3772 | 2.1595 | 2.1688 | 2.1688 | 1.0954 | 1.0954 | O3 | 2.4227 | 1.5108 | 1.3706 | 3.3939 | 2.6617 | 2.6617 | 2.1113 | 2.1113 | O4 | 3.6608 | 2.3772 | 1.3706 | 4.5077 | 3.9424 | 3.9424 | 2.6003 | 2.6003 | H5 | 1.0984 | 2.1595 | 3.3939 | 4.5077 | 1.7822 | 1.7822 | 2.5598 | 2.5598 | H6 | 1.0963 | 2.1688 | 2.6617 | 3.9424 | 1.7822 | 1.7817 | 3.1012 | 2.5343 | H7 | 1.0963 | 2.1688 | 2.6617 | 3.9424 | 1.7822 | 1.7817 | 2.5343 | 3.1012 | H8 | 2.2005 | 1.0954 | 2.1113 | 2.6003 | 2.5598 | 3.1012 | 2.5343 | 1.7929 | H9 | 2.2005 | 1.0954 | 2.1113 | 2.6003 | 2.5598 | 2.5343 | 3.1012 | 1.7929 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 105.882 | C1 | C2 | H8 | 113.205 | |
C1 | C2 | H9 | 113.205 | C2 | C1 | H5 | 109.732 | |
C2 | C1 | H6 | 110.587 | C2 | C1 | H7 | 110.587 | |
C2 | O3 | O4 | 111.084 | O3 | C2 | H8 | 107.132 | |
O3 | C2 | H9 | 107.132 | H5 | C1 | H6 | 108.591 | |
H5 | C1 | H7 | 108.591 | H6 | C1 | H7 | 108.698 | |
H8 | C2 | H9 | 109.842 |