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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -266.430867 |
Energy at 298.15K | -266.434874 |
HF Energy | -265.613019 |
Nuclear repulsion energy | 151.018191 |
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 | 3776 | 3659 | 41.40 | |||
2 | A | 3230 | 3131 | 3.65 | |||
3 | A | 1496 | 1450 | 30.94 | |||
4 | A | 1290 | 1250 | 0.45 | |||
5 | A | 1218 | 1180 | 26.94 | |||
6 | A | 943 | 914 | 95.64 | |||
7 | A | 929 | 900 | 1.96 | |||
8 | A | 517 | 501 | 94.51 | |||
9 | A | 489 | 474 | 2.98 | |||
10 | A | 332 | 322 | 15.29 | |||
11 | A | 109 | 105 | 0.01 | |||
12 | B | 3776 | 3660 | 52.70 | |||
13 | B | 3232 | 3132 | 6.40 | |||
14 | B | 2023 | 1960 | 386.11 | |||
15 | B | 1396 | 1353 | 69.38 | |||
16 | B | 1258 | 1219 | 1.13 | |||
17 | B | 1096 | 1063 | 542.34 | |||
18 | B | 864 | 838 | 18.57 | |||
19 | B | 615 | 597 | 44.46 | |||
20 | B | 480 | 465 | 90.21 | |||
21 | B | 124 | 120 | 0.13 |
A | B | C |
---|---|---|
0.79768 | 0.07316 | 0.07162 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.298 |
C2 | 0.000 | 1.326 | 0.360 |
C3 | 0.000 | -1.326 | 0.360 |
O4 | 0.783 | 2.176 | -0.392 |
O5 | -0.783 | -2.176 | -0.392 |
H6 | -0.654 | 1.893 | 1.027 |
H7 | 0.654 | -1.893 | 1.027 |
H8 | 1.356 | 1.629 | -0.951 |
H9 | -1.356 | -1.629 | -0.951 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3278 | 1.3278 | 2.4133 | 2.4133 | 2.1314 | 2.1314 | 2.4602 | 2.4602 | C2 | 1.3278 | 2.6527 | 1.3785 | 3.6667 | 1.0923 | 3.3524 | 1.9105 | 3.5058 | C3 | 1.3278 | 2.6527 | 3.6667 | 1.3785 | 3.3524 | 1.0923 | 3.5058 | 1.9105 | O4 | 2.4133 | 1.3785 | 3.6667 | 4.6250 | 2.0385 | 4.3116 | 0.9701 | 4.4002 | O5 | 2.4133 | 3.6667 | 1.3785 | 4.6250 | 4.3116 | 2.0385 | 4.4002 | 0.9701 | H6 | 2.1314 | 1.0923 | 3.3524 | 2.0385 | 4.3116 | 4.0061 | 2.8321 | 4.1003 | H7 | 2.1314 | 3.3524 | 1.0923 | 4.3116 | 2.0385 | 4.0061 | 4.1003 | 2.8321 | H8 | 2.4602 | 1.9105 | 3.5058 | 0.9701 | 4.4002 | 2.8321 | 4.1003 | 4.2381 | H9 | 2.4602 | 3.5058 | 1.9105 | 4.4002 | 0.9701 | 4.1003 | 2.8321 | 4.2381 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 126.175 | C1 | C2 | H6 | 123.169 | |
C1 | C3 | O5 | 126.175 | C1 | C3 | H7 | 123.169 | |
C2 | C1 | C3 | 174.652 | C2 | O4 | H8 | 107.599 | |
C3 | O5 | H9 | 107.599 | O4 | C2 | H6 | 110.651 | |
O5 | C3 | H7 | 110.651 |