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 | -303.302368 |
Energy at 298.15K | -303.308859 |
HF Energy | -302.434775 |
Nuclear repulsion energy | 192.051772 |
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' | 3245 | 3048 | 19.57 | |||
2 | A' | 3155 | 2964 | 40.29 | |||
3 | A' | 1563 | 1468 | 0.22 | |||
4 | A' | 1373 | 1290 | 0.02 | |||
5 | A' | 1257 | 1180 | 1.80 | |||
6 | A' | 1018 | 956 | 22.94 | |||
7 | A' | 965 | 906 | 17.11 | |||
8 | A' | 884 | 830 | 0.50 | |||
9 | A' | 862 | 809 | 1.71 | |||
10 | A' | 697 | 655 | 1.38 | |||
11 | A' | 408 | 384 | 4.81 | |||
12 | A" | 3228 | 3032 | 0.00 | |||
13 | A" | 3148 | 2956 | 16.37 | |||
14 | A" | 1546 | 1452 | 0.98 | |||
15 | A" | 1380 | 1296 | 0.31 | |||
16 | A" | 1248 | 1172 | 0.01 | |||
17 | A" | 1173 | 1101 | 0.09 | |||
18 | A" | 1040 | 977 | 0.46 | |||
19 | A" | 738 | 693 | 30.23 | |||
20 | A" | 682 | 640 | 19.81 | |||
21 | A" | 105 | 99 | 4.27 |
A | B | C |
---|---|---|
0.27089 | 0.24998 | 0.14624 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.566 | -1.054 | 0.000 |
O2 | 0.140 | -0.488 | 1.108 |
O3 | 0.140 | -0.488 | -1.108 |
C4 | 0.140 | 0.900 | 0.776 |
C5 | 0.140 | 0.900 | -0.776 |
H6 | 1.043 | 1.321 | 1.210 |
H7 | 1.043 | 1.321 | -1.210 |
H8 | -0.744 | 1.399 | 1.173 |
H9 | -0.744 | 1.399 | -1.173 |
O1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4302 | 1.4302 | 2.2182 | 2.2182 | 3.1133 | 3.1133 | 2.7251 | 2.7251 | O2 | 1.4302 | 2.2151 | 1.4279 | 2.3402 | 2.0244 | 3.0759 | 2.0855 | 3.0900 | O3 | 1.4302 | 2.2151 | 2.3402 | 1.4279 | 3.0759 | 2.0244 | 3.0900 | 2.0855 | C4 | 2.2182 | 1.4279 | 2.3402 | 1.5519 | 1.0864 | 2.2220 | 1.0903 | 2.1979 | C5 | 2.2182 | 2.3402 | 1.4279 | 1.5519 | 2.2220 | 1.0864 | 2.1979 | 1.0903 | H6 | 3.1133 | 2.0244 | 3.0759 | 1.0864 | 2.2220 | 2.4209 | 1.7890 | 2.9803 | H7 | 3.1133 | 3.0759 | 2.0244 | 2.2220 | 1.0864 | 2.4209 | 2.9803 | 1.7890 | H8 | 2.7251 | 2.0855 | 3.0900 | 1.0903 | 2.1979 | 1.7890 | 2.9803 | 2.3469 | H9 | 2.7251 | 3.0900 | 2.0855 | 2.1979 | 1.0903 | 2.9803 | 1.7890 | 2.3469 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | C4 | 101.813 | O1 | O3 | C5 | 101.813 | |
O2 | O1 | O3 | 101.505 | O2 | C4 | C5 | 103.430 | |
O2 | C4 | H6 | 106.466 | O2 | C4 | H8 | 111.120 | |
O3 | C5 | C4 | 103.430 | O3 | C5 | H7 | 106.466 | |
O3 | C5 | H9 | 111.120 | C4 | C5 | H7 | 113.574 | |
C4 | C5 | H9 | 111.381 | C5 | C4 | H6 | 113.574 | |
C5 | C4 | H8 | 111.381 | H6 | C4 | H8 | 110.551 | |
H7 | C5 | H9 | 110.551 |