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 | -265.849177 |
Energy at 298.15K | -265.857310 |
HF Energy | -265.306688 |
Nuclear repulsion energy | 188.836640 |
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 | 3127 | 3005 | 9.86 | |||
2 | A | 3040 | 2922 | 21.90 | |||
3 | A | 3034 | 2916 | 65.64 | |||
4 | A | 1621 | 1558 | 7.49 | |||
5 | A | 1578 | 1517 | 1.97 | |||
6 | A | 1393 | 1339 | 10.33 | |||
7 | A | 1253 | 1204 | 3.43 | |||
8 | A | 1192 | 1146 | 14.84 | |||
9 | A | 1149 | 1104 | 0.07 | |||
10 | A | 1077 | 1036 | 129.47 | |||
11 | A | 919 | 883 | 7.39 | |||
12 | A | 909 | 874 | 0.07 | |||
13 | A | 688 | 661 | 0.07 | |||
14 | A | 251 | 241 | 0.97 | |||
15 | A | 3134 | 3012 | 35.24 | |||
16 | A | 3085 | 2965 | 60.35 | |||
17 | A | 3041 | 2923 | 54.54 | |||
18 | A | 1574 | 1513 | 0.89 | |||
19 | A | 1425 | 1370 | 0.79 | |||
20 | A | 1352 | 1299 | 3.37 | |||
21 | A | 1219 | 1171 | 1.21 | |||
22 | A | 1130 | 1086 | 16.57 | |||
23 | A | 1045 | 1004 | 22.62 | |||
24 | A | 932 | 896 | 9.09 | |||
25 | A | 854 | 821 | 35.91 | |||
26 | A | 621 | 597 | 6.60 | |||
27 | A | 55 | 53 | 26.47 |
A | B | C |
---|---|---|
0.24383 | 0.23991 | 0.13509 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.251 |
C2 | -0.320 | 0.703 | -0.979 |
C3 | 0.320 | -0.703 | -0.979 |
O4 | 0.000 | 1.193 | 0.385 |
O5 | 0.000 | -1.193 | 0.385 |
H6 | 0.905 | 0.050 | 1.868 |
H7 | -0.905 | -0.050 | 1.868 |
H8 | -1.406 | 0.634 | -1.132 |
H9 | 1.406 | -0.634 | -1.132 |
H10 | -0.131 | -1.400 | -1.692 |
H11 | 0.131 | 1.400 | -1.692 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.3595 | 2.3595 | 1.4738 | 1.4738 | 1.0967 | 1.0967 | 2.8386 | 2.8386 | 3.2607 | 3.2607 | C2 | 2.3595 | 1.5453 | 1.4836 | 2.3571 | 3.1672 | 3.0022 | 1.0993 | 2.1893 | 2.2284 | 1.0937 | C3 | 2.3595 | 1.5453 | 2.3571 | 1.4836 | 3.0022 | 3.1672 | 2.1893 | 1.0993 | 1.0937 | 2.2284 | O4 | 1.4738 | 1.4836 | 2.3571 | 2.3852 | 2.0795 | 2.1362 | 2.1427 | 2.7597 | 3.3238 | 2.0906 | O5 | 1.4738 | 2.3571 | 1.4836 | 2.3852 | 2.1362 | 2.0795 | 2.7597 | 2.1427 | 2.0906 | 3.3238 | H6 | 1.0967 | 3.1672 | 3.0022 | 2.0795 | 2.1362 | 1.8132 | 3.8321 | 3.1175 | 3.9804 | 3.8845 | H7 | 1.0967 | 3.0022 | 3.1672 | 2.1362 | 2.0795 | 1.8132 | 3.1175 | 3.8321 | 3.8845 | 3.9804 | H8 | 2.8386 | 1.0993 | 2.1893 | 2.1427 | 2.7597 | 3.8321 | 3.1175 | 3.0857 | 2.4650 | 1.8062 | H9 | 2.8386 | 2.1893 | 1.0993 | 2.7597 | 2.1427 | 3.1175 | 3.8321 | 3.0857 | 1.8062 | 2.4650 | H10 | 3.2607 | 2.2284 | 1.0937 | 3.3238 | 2.0906 | 3.9804 | 3.8845 | 2.4650 | 1.8062 | 2.8115 | H11 | 3.2607 | 1.0937 | 2.2284 | 2.0906 | 3.3238 | 3.8845 | 3.9804 | 1.8062 | 2.4650 | 2.8115 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | C2 | 105.846 | C1 | O5 | C3 | 105.846 | |
C2 | C3 | O5 | 102.170 | C2 | C3 | H9 | 110.623 | |
C2 | C3 | H10 | 114.121 | C3 | C2 | O4 | 102.170 | |
C3 | C2 | H8 | 110.623 | C3 | C2 | H11 | 114.121 | |
O4 | C1 | O5 | 108.035 | O4 | C1 | H6 | 107.079 | |
O4 | C1 | H7 | 111.566 | O4 | C2 | H8 | 111.233 | |
O4 | C2 | H11 | 107.446 | O5 | C1 | H6 | 111.566 | |
O5 | C1 | H7 | 107.079 | O5 | C3 | H9 | 111.233 | |
O5 | C3 | H10 | 107.446 | H6 | C1 | H7 | 111.509 | |
H8 | C2 | H11 | 110.894 | H9 | C3 | H10 | 110.894 |