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 | -192.550790 |
Energy at 298.15K | -192.557123 |
HF Energy | -191.929535 |
Nuclear repulsion energy | 119.667167 |
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' | 3714 | 3563 | ||||
2 | A' | 3262 | 3129 | ||||
3 | A' | 3166 | 3037 | ||||
4 | A' | 3159 | 3031 | ||||
5 | A' | 3059 | 2935 | ||||
6 | A' | 1747 | 1676 | ||||
7 | A' | 1537 | 1474 | ||||
8 | A' | 1489 | 1428 | ||||
9 | A' | 1451 | 1392 | ||||
10 | A' | 1398 | 1341 | ||||
11 | A' | 1238 | 1187 | ||||
12 | A' | 1043 | 1000 | ||||
13 | A' | 990 | 950 | ||||
14 | A' | 871 | 835 | ||||
15 | A' | 478 | 459 | ||||
16 | A' | 404 | 388 | ||||
17 | A" | 3127 | 2999 | ||||
18 | A" | 1515 | 1454 | ||||
19 | A" | 1093 | 1048 | ||||
20 | A" | 764 | 733 | ||||
21 | A" | 722 | 692 | ||||
22 | A" | 483 | 464 | ||||
23 | A" | 428 | 410 | ||||
24 | A" | 176 | 169 |
A | B | C |
---|---|---|
0.33283 | 0.29994 | 0.16258 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.950 | -1.064 | 0.000 |
C2 | 0.000 | 0.098 | 0.000 |
C3 | 0.349 | 1.397 | 0.000 |
O4 | -1.307 | -0.350 | 0.000 |
H5 | 1.989 | -0.717 | 0.000 |
H6 | 0.780 | -1.690 | 0.886 |
H7 | 0.780 | -1.690 | -0.886 |
H8 | 1.395 | 1.689 | 0.000 |
H9 | -0.392 | 2.197 | 0.000 |
H10 | -1.894 | 0.429 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5008 | 2.5330 | 2.3673 | 1.0953 | 1.0982 | 1.0982 | 2.7890 | 3.5261 | 3.2120 | C2 | 1.5008 | 1.3450 | 1.3811 | 2.1493 | 2.1420 | 2.1420 | 2.1164 | 2.1353 | 1.9224 | C3 | 2.5330 | 1.3450 | 2.4063 | 2.6750 | 3.2398 | 3.2398 | 1.0861 | 1.0904 | 2.4424 | O4 | 2.3673 | 1.3811 | 2.4063 | 3.3161 | 2.6333 | 2.6333 | 3.3846 | 2.7056 | 0.9752 | H5 | 1.0953 | 2.1493 | 2.6750 | 3.3161 | 1.7874 | 1.7874 | 2.4783 | 3.7624 | 4.0482 | H6 | 1.0982 | 2.1420 | 3.2398 | 2.6333 | 1.7874 | 1.7724 | 3.5471 | 4.1548 | 3.5244 | H7 | 1.0982 | 2.1420 | 3.2398 | 2.6333 | 1.7874 | 1.7724 | 3.5471 | 4.1548 | 3.5244 | H8 | 2.7890 | 2.1164 | 1.0861 | 3.3846 | 2.4783 | 3.5471 | 3.5471 | 1.8574 | 3.5217 | H9 | 3.5261 | 2.1353 | 1.0904 | 2.7056 | 3.7624 | 4.1548 | 4.1548 | 1.8574 | 2.3194 | H10 | 3.2120 | 1.9224 | 2.4424 | 0.9752 | 4.0482 | 3.5244 | 3.5244 | 3.5217 | 2.3194 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 125.677 | C1 | C2 | O4 | 110.388 | |
C2 | C1 | H5 | 110.795 | C2 | C1 | H6 | 110.041 | |
C2 | C1 | H7 | 110.041 | C2 | C3 | H8 | 120.676 | |
C2 | C3 | H9 | 122.163 | C2 | O4 | H10 | 108.111 | |
C3 | C2 | O4 | 123.935 | H5 | C1 | H6 | 109.149 | |
H5 | C1 | H7 | 109.149 | H6 | C1 | H7 | 107.599 | |
H8 | C3 | H9 | 117.161 |