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 | -340.306676 |
Energy at 298.15K | |
HF Energy | -339.757878 |
Nuclear repulsion energy | 265.004638 |
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 | 3278 | 3050 | 13.77 | |||
2 | A1 | 3090 | 2875 | 162.18 | |||
3 | A1 | 1645 | 1530 | 7.42 | |||
4 | A1 | 1273 | 1185 | 12.35 | |||
5 | A1 | 996 | 927 | 90.74 | |||
6 | A1 | 747 | 695 | 1.30 | |||
7 | A1 | 434 | 403 | 30.50 | |||
8 | A2 | 1462 | 1361 | 0.00 | |||
9 | A2 | 1299 | 1209 | 0.00 | |||
10 | A2 | 1038 | 966 | 0.00 | |||
11 | E | 3270 | 3043 | 24.74 | |||
11 | E | 3270 | 3043 | 24.74 | |||
12 | E | 3073 | 2860 | 21.34 | |||
12 | E | 3073 | 2860 | 21.34 | |||
13 | E | 1623 | 1510 | 0.28 | |||
13 | E | 1623 | 1510 | 0.28 | |||
14 | E | 1519 | 1414 | 27.77 | |||
14 | E | 1519 | 1414 | 27.77 | |||
15 | E | 1377 | 1282 | 0.01 | |||
15 | E | 1377 | 1282 | 0.01 | |||
16 | E | 1208 | 1124 | 187.06 | |||
16 | E | 1208 | 1124 | 187.06 | |||
17 | E | 1104 | 1027 | 74.51 | |||
17 | E | 1104 | 1027 | 74.51 | |||
18 | E | 949 | 883 | 14.82 | |||
18 | E | 949 | 883 | 14.82 | |||
19 | E | 526 | 489 | 15.74 | |||
19 | E | 526 | 489 | 15.74 | |||
20 | E | 281 | 262 | 0.22 | |||
20 | E | 281 | 262 | 0.22 |
A | B | C |
---|---|---|
0.16832 | 0.16832 | 0.09301 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.367 | 0.182 |
C2 | -1.184 | -0.684 | 0.182 |
C3 | 1.184 | -0.684 | 0.182 |
O4 | -1.193 | 0.689 | -0.262 |
O5 | 1.193 | 0.689 | -0.262 |
O6 | 0.000 | -1.378 | -0.262 |
H7 | 0.000 | 2.350 | -0.270 |
H8 | 0.000 | 1.430 | 1.276 |
H9 | -2.035 | -1.175 | -0.270 |
H10 | -1.239 | -0.715 | 1.276 |
H11 | 2.035 | -1.175 | -0.270 |
H12 | 1.239 | -0.715 | 1.276 |
C1 | C2 | C3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.3682 | 2.3682 | 1.4424 | 1.4424 | 2.7805 | 1.0812 | 1.0966 | 3.2875 | 2.6588 | 3.2875 | 2.6588 | C2 | 2.3682 | 2.3682 | 1.4424 | 2.7805 | 1.4424 | 3.2875 | 2.6588 | 1.0812 | 1.0966 | 3.2875 | 2.6588 | C3 | 2.3682 | 2.3682 | 2.7805 | 1.4424 | 1.4424 | 3.2875 | 2.6588 | 3.2875 | 2.6588 | 1.0812 | 1.0966 | O4 | 1.4424 | 1.4424 | 2.7805 | 2.3860 | 2.3860 | 2.0451 | 2.0833 | 2.0451 | 2.0833 | 3.7274 | 3.2017 | O5 | 1.4424 | 2.7805 | 1.4424 | 2.3860 | 2.3860 | 2.0451 | 2.0833 | 3.7274 | 3.2017 | 2.0451 | 2.0833 | O6 | 2.7805 | 1.4424 | 1.4424 | 2.3860 | 2.3860 | 3.7274 | 3.2017 | 2.0451 | 2.0833 | 2.0451 | 2.0833 | H7 | 1.0812 | 3.2875 | 3.2875 | 2.0451 | 2.0451 | 3.7274 | 1.7989 | 4.0700 | 3.6494 | 4.0700 | 3.6494 | H8 | 1.0966 | 2.6588 | 2.6588 | 2.0833 | 2.0833 | 3.2017 | 1.7989 | 3.6494 | 2.4772 | 3.6494 | 2.4772 | H9 | 3.2875 | 1.0812 | 3.2875 | 2.0451 | 3.7274 | 2.0451 | 4.0700 | 3.6494 | 1.7989 | 4.0700 | 3.6494 | H10 | 2.6588 | 1.0966 | 2.6588 | 2.0833 | 3.2017 | 2.0833 | 3.6494 | 2.4772 | 1.7989 | 3.6494 | 2.4772 | H11 | 3.2875 | 3.2875 | 1.0812 | 3.7274 | 2.0451 | 2.0451 | 4.0700 | 3.6494 | 4.0700 | 3.6494 | 1.7989 | H12 | 2.6588 | 2.6588 | 1.0966 | 3.2017 | 2.0833 | 2.0833 | 3.6494 | 2.4772 | 3.6494 | 2.4772 | 1.7989 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | C2 | 110.352 | C1 | O5 | C3 | 110.352 | |
C2 | O6 | C3 | 110.352 | O4 | C1 | O5 | 111.598 | |
O4 | C1 | H7 | 107.398 | O4 | C1 | H8 | 109.524 | |
O4 | C2 | O6 | 111.598 | O4 | C2 | H9 | 107.398 | |
O4 | C2 | H10 | 109.524 | O5 | C1 | H7 | 107.398 | |
O5 | C1 | H8 | 109.524 | O5 | C3 | O6 | 111.598 | |
O5 | C3 | H11 | 107.398 | O5 | C3 | H12 | 109.524 | |
O6 | C2 | H9 | 107.398 | O6 | C2 | H10 | 109.524 | |
O6 | C3 | H11 | 107.398 | O6 | C3 | H12 | 109.524 | |
H7 | C1 | H8 | 111.383 | H9 | C2 | H10 | 111.383 | |
H11 | C3 | H12 | 111.383 |