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 | -192.568557 |
Energy at 298.15K | -192.574917 |
HF Energy | -191.949209 |
Nuclear repulsion energy | 118.009214 |
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' | 3146 | 3026 | ||||
2 | A' | 3069 | 2952 | ||||
3 | A' | 3032 | 2917 | ||||
4 | A' | 2934 | 2823 | ||||
5 | A' | 1799 | 1731 | ||||
6 | A' | 1542 | 1483 | ||||
7 | A' | 1508 | 1451 | ||||
8 | A' | 1464 | 1408 | ||||
9 | A' | 1438 | 1384 | ||||
10 | A' | 1403 | 1350 | ||||
11 | A' | 1137 | 1094 | ||||
12 | A' | 1024 | 985 | ||||
13 | A' | 881 | 848 | ||||
14 | A' | 676 | 651 | ||||
15 | A' | 268 | 258 | ||||
16 | A" | 3152 | 3033 | ||||
17 | A" | 3064 | 2948 | ||||
18 | A" | 1539 | 1481 | ||||
19 | A" | 1304 | 1255 | ||||
20 | A" | 1170 | 1125 | ||||
21 | A" | 912 | 877 | ||||
22 | A" | 694 | 667 | ||||
23 | A" | 235 | 226 | ||||
24 | A" | 134 | 129 |
A | B | C |
---|---|---|
0.54667 | 0.19731 | 0.15322 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.449 | 0.443 | 0.000 |
C2 | 0.000 | 0.926 | 0.000 |
C3 | -1.003 | -0.207 | 0.000 |
O4 | -0.702 | -1.392 | 0.000 |
H5 | 2.141 | 1.294 | 0.000 |
H6 | 1.652 | -0.173 | 0.884 |
H7 | 1.652 | -0.173 | -0.884 |
H8 | -0.216 | 1.559 | 0.877 |
H9 | -0.216 | 1.559 | -0.877 |
H10 | -2.074 | 0.100 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5270 | 2.5362 | 2.8265 | 1.0972 | 1.0963 | 1.0963 | 2.1879 | 2.1879 | 3.5389 | C2 | 1.5270 | 1.5129 | 2.4215 | 2.1721 | 2.1717 | 2.1717 | 1.1031 | 1.1031 | 2.2321 | C3 | 2.5362 | 1.5129 | 1.2227 | 3.4836 | 2.7981 | 2.7981 | 2.1230 | 2.1230 | 1.1136 | O4 | 2.8265 | 2.4215 | 1.2227 | 3.9106 | 2.7937 | 2.7937 | 3.1166 | 3.1166 | 2.0266 | H5 | 1.0972 | 2.1721 | 3.4836 | 3.9106 | 1.7814 | 1.7814 | 2.5285 | 2.5285 | 4.3802 | H6 | 1.0963 | 2.1717 | 2.7981 | 2.7937 | 1.7814 | 1.7683 | 2.5472 | 3.0967 | 3.8383 | H7 | 1.0963 | 2.1717 | 2.7981 | 2.7937 | 1.7814 | 1.7683 | 3.0967 | 2.5472 | 3.8383 | H8 | 2.1879 | 1.1031 | 2.1230 | 3.1166 | 2.5285 | 2.5472 | 3.0967 | 1.7539 | 2.5198 | H9 | 2.1879 | 1.1031 | 2.1230 | 3.1166 | 2.5285 | 3.0967 | 2.5472 | 1.7539 | 2.5198 | H10 | 3.5389 | 2.2321 | 1.1136 | 2.0266 | 4.3802 | 3.8383 | 3.8383 | 2.5198 | 2.5198 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 113.086 | C1 | C2 | H8 | 111.560 | |
C1 | C2 | H9 | 111.560 | C2 | C1 | H5 | 110.659 | |
C2 | C1 | H6 | 110.684 | C2 | C1 | H7 | 110.684 | |
C2 | C3 | O4 | 124.202 | C2 | C3 | H10 | 115.550 | |
C3 | C2 | H8 | 107.457 | C3 | C2 | H9 | 107.457 | |
O4 | C3 | H10 | 120.248 | H5 | C1 | H6 | 108.607 | |
H5 | C1 | H7 | 108.607 | H6 | C1 | H7 | 107.505 | |
H8 | C2 | H9 | 105.299 |