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 | C1 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -342.786131 |
Energy at 298.15K | |
HF Energy | -341.731788 |
Nuclear repulsion energy | 270.592123 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3159 | 3041 | ||||
2 | A1 | 2960 | 2849 | ||||
3 | A1 | 1551 | 1493 | ||||
4 | A1 | 1263 | 1216 | ||||
5 | A1 | 1015 | 977 | ||||
6 | A1 | 770 | 741 | ||||
7 | A1 | 490 | 472 | ||||
8 | A2 | 1412 | 1359 | ||||
9 | A2 | 1270 | 1223 | ||||
10 | A2 | 1002 | 964 | ||||
11 | E | 3157 | 3039 | ||||
11 | E | 3157 | 3038 | ||||
12 | E | 2942 | 2832 | ||||
12 | E | 2942 | 2832 | ||||
13 | E | 1530 | 1473 | ||||
13 | E | 1530 | 1473 | ||||
14 | E | 1467 | 1412 | ||||
14 | E | 1467 | 1412 | ||||
15 | E | 1353 | 1303 | ||||
15 | E | 1353 | 1302 | ||||
16 | E | 1213 | 1167 | ||||
16 | E | 1213 | 1167 | ||||
17 | E | 1097 | 1056 | ||||
17 | E | 1096 | 1055 | ||||
18 | E | 983 | 946 | ||||
18 | E | 982 | 946 | ||||
19 | E | 533 | 513 | ||||
19 | E | 533 | 513 | ||||
20 | E | 313 | 301 | ||||
20 | E | 312 | 300 |
A | B | C |
---|---|---|
0.17599 | 0.17599 | 0.09802 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.323 | 0.184 |
C2 | -1.146 | -0.661 | 0.184 |
C3 | 1.146 | -0.661 | 0.184 |
O4 | -1.166 | 0.673 | -0.269 |
O5 | 1.166 | 0.673 | -0.269 |
O6 | 0.000 | -1.347 | -0.269 |
H7 | 0.000 | 2.330 | -0.237 |
H8 | 0.000 | 1.355 | 1.291 |
H9 | -2.018 | -1.165 | -0.237 |
H10 | -1.174 | -0.678 | 1.291 |
H11 | 2.018 | -1.165 | -0.237 |
H12 | 1.174 | -0.678 | 1.291 |
C1 | C2 | C3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.2913 | 2.2913 | 1.4097 | 1.4097 | 2.7077 | 1.0912 | 1.1083 | 3.2306 | 2.5704 | 3.2306 | 2.5704 | C2 | 2.2913 | 2.2913 | 1.4097 | 2.7077 | 1.4097 | 3.2306 | 2.5704 | 1.0912 | 1.1083 | 3.2306 | 2.5704 | C3 | 2.2913 | 2.2913 | 2.7077 | 1.4097 | 1.4097 | 3.2306 | 2.5704 | 3.2306 | 2.5704 | 1.0912 | 1.1083 | O4 | 1.4097 | 1.4097 | 2.7077 | 2.3324 | 2.3324 | 2.0260 | 2.0642 | 2.0260 | 2.0642 | 3.6764 | 3.1202 | O5 | 1.4097 | 2.7077 | 1.4097 | 2.3324 | 2.3324 | 2.0260 | 2.0642 | 3.6764 | 3.1202 | 2.0260 | 2.0642 | O6 | 2.7077 | 1.4097 | 1.4097 | 2.3324 | 2.3324 | 3.6764 | 3.1202 | 2.0260 | 2.0642 | 2.0260 | 2.0642 | H7 | 1.0912 | 3.2306 | 3.2306 | 2.0260 | 2.0260 | 3.6764 | 1.8128 | 4.0351 | 3.5718 | 4.0351 | 3.5718 | H8 | 1.1083 | 2.5704 | 2.5704 | 2.0642 | 2.0642 | 3.1202 | 1.8128 | 3.5718 | 2.3473 | 3.5718 | 2.3473 | H9 | 3.2306 | 1.0912 | 3.2306 | 2.0260 | 3.6764 | 2.0260 | 4.0351 | 3.5718 | 1.8128 | 4.0351 | 3.5718 | H10 | 2.5704 | 1.1083 | 2.5704 | 2.0642 | 3.1202 | 2.0642 | 3.5718 | 2.3473 | 1.8128 | 3.5718 | 2.3473 | H11 | 3.2306 | 3.2306 | 1.0912 | 3.6764 | 2.0260 | 2.0260 | 4.0351 | 3.5718 | 4.0351 | 3.5718 | 1.8128 | H12 | 2.5704 | 2.5704 | 1.1083 | 3.1202 | 2.0642 | 2.0642 | 3.5718 | 2.3473 | 3.5718 | 2.3473 | 1.8128 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | C2 | 108.727 | C1 | O5 | C3 | 108.727 | |
C2 | O6 | C3 | 108.727 | O4 | C1 | O5 | 111.641 | |
O4 | C1 | H7 | 107.534 | O4 | C1 | H8 | 109.549 | |
O4 | C2 | O6 | 111.641 | O4 | C2 | H9 | 107.534 | |
O4 | C2 | H10 | 109.549 | O5 | C1 | H7 | 107.534 | |
O5 | C1 | H8 | 109.549 | O5 | C3 | O6 | 111.641 | |
O5 | C3 | H11 | 107.534 | O5 | C3 | H12 | 109.549 | |
O6 | C2 | H9 | 107.534 | O6 | C2 | H10 | 109.549 | |
O6 | C3 | H11 | 107.534 | O6 | C3 | H12 | 109.549 | |
H7 | C1 | H8 | 111.012 | H9 | C2 | H10 | 111.012 | |
H11 | C3 | H12 | 111.012 |