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 | -267.559058 |
Energy at 298.15K | -267.567299 |
HF Energy | -266.790483 |
Nuclear repulsion energy | 194.238955 |
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 | 3163 | 2993 | 17.54 | |||
2 | A | 3067 | 2903 | 8.49 | |||
3 | A | 3061 | 2898 | 100.74 | |||
4 | A | 1612 | 1526 | 5.95 | |||
5 | A | 1573 | 1489 | 1.61 | |||
6 | A | 1427 | 1351 | 11.46 | |||
7 | A | 1286 | 1218 | 5.64 | |||
8 | A | 1248 | 1182 | 81.29 | |||
9 | A | 1201 | 1137 | 91.45 | |||
10 | A | 1181 | 1118 | 52.13 | |||
11 | A | 1005 | 951 | 0.46 | |||
12 | A | 988 | 935 | 7.36 | |||
13 | A | 745 | 705 | 0.22 | |||
14 | A | 284 | 269 | 0.86 | |||
15 | A | 3168 | 2999 | 36.45 | |||
16 | A | 3111 | 2945 | 64.93 | |||
17 | A | 3070 | 2906 | 62.90 | |||
18 | A | 1566 | 1483 | 1.27 | |||
19 | A | 1470 | 1391 | 11.03 | |||
20 | A | 1376 | 1302 | 0.02 | |||
21 | A | 1259 | 1192 | 4.35 | |||
22 | A | 1188 | 1124 | 24.46 | |||
23 | A | 1141 | 1080 | 36.53 | |||
24 | A | 1002 | 949 | 47.74 | |||
25 | A | 938 | 888 | 25.40 | |||
26 | A | 657 | 622 | 5.26 | |||
27 | A | 10 | 10 | 20.14 |
A | B | C |
---|---|---|
0.25910 | 0.25394 | 0.14368 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.205 |
C2 | -0.308 | 0.694 | -0.944 |
C3 | 0.308 | -0.694 | -0.944 |
O4 | 0.000 | 1.148 | 0.372 |
O5 | 0.000 | -1.148 | 0.372 |
H6 | 0.900 | 0.040 | 1.834 |
H7 | -0.900 | -0.040 | 1.834 |
H8 | -1.396 | 0.648 | -1.102 |
H9 | 1.396 | -0.648 | -1.102 |
H10 | -0.138 | -1.393 | -1.658 |
H11 | 0.138 | 1.393 | -1.658 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.2803 | 2.2803 | 1.4187 | 1.4187 | 1.0987 | 1.0987 | 2.7737 | 2.7737 | 3.1876 | 3.1876 | C2 | 2.2803 | 1.5195 | 1.4264 | 2.2856 | 3.0995 | 2.9341 | 1.1002 | 2.1750 | 2.2125 | 1.0938 | C3 | 2.2803 | 1.5195 | 2.2856 | 1.4264 | 2.9341 | 3.0995 | 2.1750 | 1.1002 | 1.0938 | 2.2125 | O4 | 1.4187 | 1.4264 | 2.2856 | 2.2963 | 2.0430 | 2.0880 | 2.0912 | 2.7106 | 3.2556 | 2.0499 | O5 | 1.4187 | 2.2856 | 1.4264 | 2.2963 | 2.0880 | 2.0430 | 2.7106 | 2.0912 | 2.0499 | 3.2556 | H6 | 1.0987 | 3.0995 | 2.9341 | 2.0430 | 2.0880 | 1.8028 | 3.7765 | 3.0558 | 3.9149 | 3.8216 | H7 | 1.0987 | 2.9341 | 3.0995 | 2.0880 | 2.0430 | 1.8028 | 3.0558 | 3.7765 | 3.8216 | 3.9149 | H8 | 2.7737 | 1.1002 | 2.1750 | 2.0912 | 2.7106 | 3.7765 | 3.0558 | 3.0780 | 2.4609 | 1.7938 | H9 | 2.7737 | 2.1750 | 1.1002 | 2.7106 | 2.0912 | 3.0558 | 3.7765 | 3.0780 | 1.7938 | 2.4609 | H10 | 3.1876 | 2.2125 | 1.0938 | 3.2556 | 2.0499 | 3.9149 | 3.8216 | 2.4609 | 1.7938 | 2.7992 | H11 | 3.1876 | 1.0938 | 2.2125 | 2.0499 | 3.2556 | 3.8216 | 3.9149 | 1.7938 | 2.4609 | 2.7992 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | C2 | 106.544 | C1 | O5 | C3 | 106.544 | |
C2 | C3 | O5 | 101.718 | C2 | C3 | H9 | 111.238 | |
C2 | C3 | H10 | 114.719 | C3 | C2 | O4 | 101.718 | |
C3 | C2 | H8 | 111.238 | C3 | C2 | H11 | 114.719 | |
O4 | C1 | O5 | 108.058 | O4 | C1 | H6 | 107.821 | |
O4 | C1 | H7 | 111.446 | O4 | C2 | H8 | 111.067 | |
O4 | C2 | H11 | 108.134 | O5 | C1 | H6 | 111.446 | |
O5 | C1 | H7 | 107.821 | O5 | C3 | H9 | 111.067 | |
O5 | C3 | H10 | 108.134 | H6 | C1 | H7 | 110.256 | |
H8 | C2 | H11 | 109.687 | H9 | C3 | H10 | 109.687 |