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 | -342.850086 |
Energy at 298.15K | |
HF Energy | -341.734450 |
Nuclear repulsion energy | 272.102382 |
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 | 3215 | 3215 | 9.18 | |||
2 | A1 | 3019 | 3019 | 179.96 | |||
3 | A1 | 1577 | 1577 | 4.20 | |||
4 | A1 | 1288 | 1288 | 27.53 | |||
5 | A1 | 1033 | 1033 | 87.11 | |||
6 | A1 | 795 | 795 | 1.09 | |||
7 | A1 | 488 | 488 | 22.18 | |||
8 | A2 | 1441 | 1441 | 0.00 | |||
9 | A2 | 1298 | 1298 | 0.00 | |||
10 | A2 | 1088 | 1088 | 0.00 | |||
11 | E | 3212 | 3212 | 31.29 | |||
11 | E | 3212 | 3212 | 31.29 | |||
12 | E | 3003 | 3003 | 21.02 | |||
12 | E | 3003 | 3003 | 21.02 | |||
13 | E | 1556 | 1556 | 2.00 | |||
13 | E | 1556 | 1556 | 2.00 | |||
14 | E | 1497 | 1497 | 36.28 | |||
14 | E | 1497 | 1497 | 36.28 | |||
15 | E | 1381 | 1381 | 3.65 | |||
15 | E | 1381 | 1381 | 3.65 | |||
16 | E | 1253 | 1253 | 252.76 | |||
16 | E | 1253 | 1253 | 252.75 | |||
17 | E | 1123 | 1123 | 36.71 | |||
17 | E | 1123 | 1123 | 36.72 | |||
18 | E | 1019 | 1019 | 32.51 | |||
18 | E | 1019 | 1019 | 32.51 | |||
19 | E | 547 | 547 | 8.77 | |||
19 | E | 547 | 547 | 8.77 | |||
20 | E | 311 | 311 | 0.28 | |||
20 | E | 311 | 311 | 0.28 |
A | B | C |
---|---|---|
0.17800 | 0.17800 | 0.09900 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.319 | 0.180 |
C2 | -1.142 | -0.660 | 0.180 |
C3 | 1.142 | -0.660 | 0.180 |
O4 | -1.158 | 0.668 | -0.264 |
O5 | 1.158 | 0.668 | -0.264 |
O6 | 0.000 | -1.337 | -0.264 |
H7 | 0.000 | 2.320 | -0.245 |
H8 | 0.000 | 1.364 | 1.282 |
H9 | -2.009 | -1.160 | -0.245 |
H10 | -1.181 | -0.682 | 1.282 |
H11 | 2.009 | -1.160 | -0.245 |
H12 | 1.181 | -0.682 | 1.282 |
C1 | C2 | C3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.2847 | 2.2847 | 1.4003 | 1.4003 | 2.6928 | 1.0870 | 1.1037 | 3.2188 | 2.5718 | 3.2188 | 2.5718 | C2 | 2.2847 | 2.2847 | 1.4003 | 2.6928 | 1.4003 | 3.2188 | 2.5718 | 1.0870 | 1.1037 | 3.2188 | 2.5718 | C3 | 2.2847 | 2.2847 | 2.6928 | 1.4003 | 1.4003 | 3.2188 | 2.5718 | 3.2188 | 2.5718 | 1.0870 | 1.1037 | O4 | 1.4003 | 1.4003 | 2.6928 | 2.3155 | 2.3155 | 2.0167 | 2.0534 | 2.0167 | 2.0534 | 3.6565 | 3.1121 | O5 | 1.4003 | 2.6928 | 1.4003 | 2.3155 | 2.3155 | 2.0167 | 2.0534 | 3.6565 | 3.1121 | 2.0167 | 2.0534 | O6 | 2.6928 | 1.4003 | 1.4003 | 2.3155 | 2.3155 | 3.6565 | 3.1121 | 2.0167 | 2.0534 | 2.0167 | 2.0534 | H7 | 1.0870 | 3.2188 | 3.2188 | 2.0167 | 2.0167 | 3.6565 | 1.8021 | 4.0176 | 3.5689 | 4.0176 | 3.5689 | H8 | 1.1037 | 2.5718 | 2.5718 | 2.0534 | 2.0534 | 3.1121 | 1.8021 | 3.5689 | 2.3619 | 3.5689 | 2.3619 | H9 | 3.2188 | 1.0870 | 3.2188 | 2.0167 | 3.6565 | 2.0167 | 4.0176 | 3.5689 | 1.8021 | 4.0176 | 3.5689 | H10 | 2.5718 | 1.1037 | 2.5718 | 2.0534 | 3.1121 | 2.0534 | 3.5689 | 2.3619 | 1.8021 | 3.5689 | 2.3619 | H11 | 3.2188 | 3.2188 | 1.0870 | 3.6565 | 2.0167 | 2.0167 | 4.0176 | 3.5689 | 4.0176 | 3.5689 | 1.8021 | H12 | 2.5718 | 2.5718 | 1.1037 | 3.1121 | 2.0534 | 2.0534 | 3.5689 | 2.3619 | 3.5689 | 2.3619 | 1.8021 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | C2 | 109.325 | C1 | O5 | C3 | 109.325 | |
C2 | O6 | C3 | 109.325 | O4 | C1 | O5 | 111.539 | |
O4 | C1 | H7 | 107.680 | O4 | C1 | H8 | 109.610 | |
O4 | C2 | O6 | 111.539 | O4 | C2 | H9 | 107.680 | |
O4 | C2 | H10 | 109.610 | O5 | C1 | H7 | 107.680 | |
O5 | C1 | H8 | 109.610 | O5 | C3 | O6 | 111.539 | |
O5 | C3 | H11 | 107.680 | O5 | C3 | H12 | 109.610 | |
O6 | C2 | H9 | 107.680 | O6 | C2 | H10 | 109.610 | |
O6 | C3 | H11 | 107.680 | O6 | C3 | H12 | 109.610 | |
H7 | C1 | H8 | 110.695 | H9 | C2 | H10 | 110.695 | |
H11 | C3 | H12 | 110.695 |