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 | -303.467039 |
Energy at 298.15K | -303.472546 |
HF Energy | -302.654263 |
Nuclear repulsion energy | 179.964318 |
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 | 3769 | 3537 | 27.70 | |||
2 | A | 3768 | 3536 | 119.42 | |||
3 | A | 3129 | 2936 | 18.87 | |||
4 | A | 3093 | 2902 | 20.39 | |||
5 | A | 1927 | 1808 | 279.93 | |||
6 | A | 1565 | 1469 | 6.00 | |||
7 | A | 1545 | 1450 | 7.99 | |||
8 | A | 1420 | 1332 | 156.08 | |||
9 | A | 1349 | 1266 | 33.96 | |||
10 | A | 1282 | 1202 | 0.70 | |||
11 | A | 1242 | 1165 | 176.53 | |||
12 | A | 1167 | 1095 | 185.29 | |||
13 | A | 1082 | 1015 | 1.29 | |||
14 | A | 902 | 846 | 37.57 | |||
15 | A | 676 | 635 | 157.56 | |||
16 | A | 670 | 629 | 25.57 | |||
17 | A | 520 | 488 | 7.87 | |||
18 | A | 486 | 456 | 28.23 | |||
19 | A | 297 | 278 | 9.00 | |||
20 | A | 286 | 268 | 82.52 | |||
21 | A | 17 | 16 | 26.65 |
A | B | C |
---|---|---|
0.35741 | 0.13569 | 0.10019 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.737 | -0.749 | 0.016 |
C2 | 0.515 | 0.101 | 0.001 |
O3 | 1.630 | -0.643 | -0.012 |
O4 | 0.498 | 1.308 | 0.010 |
O5 | -1.886 | 0.053 | -0.016 |
H6 | -0.698 | -1.432 | -0.842 |
H7 | -0.716 | -1.367 | 0.924 |
H8 | -1.589 | 0.976 | -0.028 |
H9 | 2.390 | -0.036 | -0.010 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5134 | 2.3699 | 2.3995 | 1.4007 | 1.0978 | 1.0984 | 1.9242 | 3.2074 | C2 | 1.5134 | 1.3404 | 1.2077 | 2.4014 | 2.1294 | 2.1263 | 2.2791 | 1.8797 | O3 | 2.3699 | 1.3404 | 2.2562 | 3.5841 | 2.5951 | 2.6277 | 3.6035 | 0.9725 | O4 | 2.3995 | 1.2077 | 2.2562 | 2.6945 | 3.1093 | 3.0768 | 2.1136 | 2.3208 | O5 | 1.4007 | 2.4014 | 3.5841 | 2.6945 | 2.0726 | 2.0655 | 0.9701 | 4.2765 | H6 | 1.0978 | 2.1294 | 2.5951 | 3.1093 | 2.0726 | 1.7674 | 2.6935 | 3.4900 | H7 | 1.0984 | 2.1263 | 2.6277 | 3.0768 | 2.0655 | 1.7674 | 2.6754 | 3.5057 | H8 | 1.9242 | 2.2791 | 3.6035 | 2.1136 | 0.9701 | 2.6935 | 2.6754 | 4.1055 | H9 | 3.2074 | 1.8797 | 0.9725 | 2.3208 | 4.2765 | 3.4900 | 3.5057 | 4.1055 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 112.144 | C1 | C2 | O4 | 123.330 | |
C1 | O5 | H8 | 107.101 | C2 | C1 | O5 | 110.927 | |
C2 | C1 | H6 | 108.216 | C2 | C1 | H7 | 107.941 | |
C2 | O3 | H9 | 107.650 | O3 | C2 | O4 | 124.525 | |
O5 | C1 | H6 | 111.525 | O5 | C1 | H7 | 110.900 | |
H6 | C1 | H7 | 107.170 |