Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A |
hartrees | |
---|---|
Energy at 0K | -303.578605 |
Energy at 298.15K | |
HF Energy | -302.729385 |
Nuclear repulsion energy | 179.814722 |
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 | 3793 | 3604 | 49.30 | |||
2 | A | 3775 | 3587 | 66.58 | |||
3 | A | 3125 | 2970 | 18.33 | |||
4 | A | 3082 | 2929 | 26.00 | |||
5 | A | 1838 | 1747 | 245.10 | |||
6 | A | 1538 | 1461 | 8.23 | |||
7 | A | 1510 | 1435 | 12.77 | |||
8 | A | 1386 | 1317 | 122.46 | |||
9 | A | 1323 | 1258 | 40.88 | |||
10 | A | 1273 | 1209 | 0.84 | |||
11 | A | 1213 | 1152 | 157.20 | |||
12 | A | 1145 | 1088 | 230.24 | |||
13 | A | 1065 | 1012 | 1.06 | |||
14 | A | 883 | 839 | 36.76 | |||
15 | A | 680 | 646 | 155.85 | |||
16 | A | 660 | 627 | 19.95 | |||
17 | A | 514 | 489 | 8.54 | |||
18 | A | 482 | 458 | 27.94 | |||
19 | A | 289 | 275 | 7.93 | |||
20 | A | 243 | 231 | 72.55 | |||
21 | A | 93i | 89i | 46.96 |
A | B | C |
---|---|---|
0.35525 | 0.13550 | 0.09992 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.737 | -0.746 | 0.016 |
C2 | 0.518 | 0.104 | 0.002 |
O3 | 1.628 | -0.648 | -0.012 |
O4 | 0.503 | 1.313 | 0.009 |
O5 | -1.887 | 0.051 | -0.016 |
H6 | -0.699 | -1.427 | -0.843 |
H7 | -0.716 | -1.362 | 0.923 |
H8 | -1.602 | 0.970 | -0.027 |
H9 | 2.387 | -0.051 | -0.009 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5154 | 2.3671 | 2.4030 | 1.3995 | 1.0962 | 1.0969 | 1.9216 | 3.2010 | C2 | 1.5154 | 1.3404 | 1.2091 | 2.4057 | 2.1297 | 2.1259 | 2.2897 | 1.8762 | O3 | 2.3671 | 1.3404 | 2.2601 | 3.5838 | 2.5906 | 2.6229 | 3.6118 | 0.9659 | O4 | 2.4030 | 1.2091 | 2.2601 | 2.7028 | 3.1102 | 3.0781 | 2.1324 | 2.3264 | O5 | 1.3995 | 2.4057 | 3.5838 | 2.7028 | 2.0686 | 2.0609 | 0.9624 | 4.2760 | H6 | 1.0962 | 2.1297 | 2.5906 | 3.1102 | 2.0686 | 1.7667 | 2.6877 | 3.4806 | H7 | 1.0969 | 2.1259 | 2.6229 | 3.0781 | 2.0609 | 1.7667 | 2.6687 | 3.4958 | H8 | 1.9216 | 2.2897 | 3.6118 | 2.1324 | 0.9624 | 2.6877 | 2.6687 | 4.1177 | H9 | 3.2010 | 1.8762 | 0.9659 | 2.3264 | 4.2760 | 3.4806 | 3.4958 | 4.1177 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 111.824 | C1 | C2 | O4 | 123.379 | |
C1 | O5 | H8 | 107.449 | C2 | C1 | O5 | 111.178 | |
C2 | C1 | H6 | 108.196 | C2 | C1 | H7 | 107.866 | |
C2 | O3 | H9 | 107.775 | O3 | C2 | O4 | 124.796 | |
O5 | C1 | H6 | 111.390 | O5 | C1 | H7 | 110.712 | |
H6 | C1 | H7 | 107.338 |