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 | -303.508395 |
Energy at 298.15K | -303.514004 |
HF Energy | -302.686965 |
Nuclear repulsion energy | 179.503181 |
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' | 3768 | 3589 | 47.57 | |||
2 | A' | 3766 | 3587 | 118.12 | |||
3 | A' | 3071 | 2925 | 30.46 | |||
4 | A' | 1843 | 1755 | 230.59 | |||
5 | A' | 1506 | 1434 | 3.27 | |||
6 | A' | 1498 | 1427 | 11.87 | |||
7 | A' | 1382 | 1317 | 148.60 | |||
8 | A' | 1307 | 1245 | 14.18 | |||
9 | A' | 1200 | 1143 | 128.40 | |||
10 | A' | 1145 | 1091 | 220.06 | |||
11 | A' | 882 | 840 | 31.97 | |||
12 | A' | 656 | 625 | 19.00 | |||
13 | A' | 477 | 455 | 26.34 | |||
14 | A' | 282 | 268 | 9.27 | |||
15 | A" | 3116 | 2968 | 24.23 | |||
16 | A" | 1257 | 1197 | 0.27 | |||
17 | A" | 1050 | 1000 | 0.64 | |||
18 | A" | 666 | 634 | 124.77 | |||
19 | A" | 514 | 489 | 6.83 | |||
20 | A" | 313 | 298 | 66.24 | |||
21 | A" | 70 | 67 | 13.63 |
A | B | C |
---|---|---|
0.35331 | 0.13554 | 0.09981 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.603 | -0.868 | 0.000 |
C2 | 0.000 | 0.523 | 0.000 |
O3 | -0.937 | 1.492 | 0.000 |
O4 | 1.200 | 0.728 | 0.000 |
O5 | 0.404 | -1.846 | 0.000 |
H6 | -1.256 | -0.953 | 0.889 |
H7 | -1.256 | -0.953 | -0.889 |
H8 | 1.232 | -1.337 | 0.000 |
H9 | -0.441 | 2.331 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5154 | 2.3829 | 2.4073 | 1.4042 | 1.1062 | 1.1062 | 1.8938 | 3.2024 | C2 | 1.5154 | 1.3478 | 1.2173 | 2.4032 | 2.1320 | 2.1320 | 2.2305 | 1.8611 | O3 | 2.3829 | 1.3478 | 2.2692 | 3.5972 | 2.6210 | 2.6210 | 3.5642 | 0.9745 | O4 | 2.4073 | 1.2173 | 2.2692 | 2.6942 | 3.1059 | 3.1059 | 2.0647 | 2.2940 | O5 | 1.4042 | 2.4032 | 3.5972 | 2.6942 | 2.0839 | 2.0839 | 0.9721 | 4.2616 | H6 | 1.1062 | 2.1320 | 2.6210 | 3.1059 | 2.0839 | 1.7775 | 2.6695 | 3.4983 | H7 | 1.1062 | 2.1320 | 2.6210 | 3.1059 | 2.0839 | 1.7775 | 2.6695 | 3.4983 | H8 | 1.8938 | 2.2305 | 3.5642 | 2.0647 | 0.9721 | 2.6695 | 2.6695 | 4.0311 | H9 | 3.2024 | 1.8611 | 0.9745 | 2.2940 | 4.2616 | 3.4983 | 3.4983 | 4.0311 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 112.527 | C1 | C2 | O4 | 123.138 | |
C1 | O5 | H8 | 104.207 | C2 | C1 | O5 | 110.741 | |
C2 | C1 | H6 | 107.810 | C2 | C1 | H7 | 107.810 | |
C2 | O3 | H9 | 105.393 | O3 | C2 | O4 | 124.335 | |
O5 | C1 | H6 | 111.677 | O5 | C1 | H7 | 111.677 | |
H6 | C1 | H7 | 106.922 |