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 | -342.665772 |
Energy at 298.15K | |
HF Energy | -341.671365 |
Nuclear repulsion energy | 270.373619 |
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 | 3250 | 3063 | 7.31 | |||
2 | A1 | 3058 | 2881 | 162.67 | |||
3 | A1 | 1582 | 1491 | 2.62 | |||
4 | A1 | 1276 | 1202 | 24.08 | |||
5 | A1 | 1011 | 953 | 79.30 | |||
6 | A1 | 775 | 731 | 1.00 | |||
7 | A1 | 471 | 444 | 21.60 | |||
8 | A2 | 1433 | 1351 | 0.00 | |||
9 | A2 | 1284 | 1210 | 0.00 | |||
10 | A2 | 1069 | 1007 | 0.00 | |||
11 | E | 3247 | 3060 | 25.34 | |||
11 | E | 3247 | 3060 | 25.34 | |||
12 | E | 3044 | 2868 | 20.12 | |||
12 | E | 3044 | 2868 | 20.12 | |||
13 | E | 1562 | 1472 | 0.21 | |||
13 | E | 1562 | 1472 | 0.21 | |||
14 | E | 1483 | 1398 | 40.32 | |||
14 | E | 1483 | 1398 | 40.32 | |||
15 | E | 1365 | 1286 | 2.66 | |||
15 | E | 1365 | 1286 | 2.66 | |||
16 | E | 1240 | 1168 | 252.77 | |||
16 | E | 1240 | 1168 | 252.77 | |||
17 | E | 1111 | 1047 | 40.73 | |||
17 | E | 1111 | 1047 | 40.73 | |||
18 | E | 991 | 934 | 41.50 | |||
18 | E | 991 | 934 | 41.50 | |||
19 | E | 534 | 503 | 9.95 | |||
19 | E | 534 | 503 | 9.95 | |||
20 | E | 299 | 282 | 0.23 | |||
20 | E | 299 | 282 | 0.23 |
A | B | C |
---|---|---|
0.17562 | 0.17562 | 0.09758 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.333 | 0.182 |
C2 | -1.154 | -0.666 | 0.182 |
C3 | 1.154 | -0.666 | 0.182 |
O4 | -1.164 | 0.672 | -0.265 |
O5 | 1.164 | 0.672 | -0.265 |
O6 | 0.000 | -1.344 | -0.265 |
H7 | 0.000 | 2.328 | -0.249 |
H8 | 0.000 | 1.377 | 1.281 |
H9 | -2.016 | -1.164 | -0.249 |
H10 | -1.192 | -0.688 | 1.281 |
H11 | 2.016 | -1.164 | -0.249 |
H12 | 1.192 | -0.688 | 1.281 |
C1 | C2 | C3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.3086 | 2.3086 | 1.4112 | 1.4112 | 2.7140 | 1.0842 | 1.1000 | 3.2378 | 2.5915 | 3.2378 | 2.5915 | C2 | 2.3086 | 2.3086 | 1.4112 | 2.7140 | 1.4112 | 3.2378 | 2.5915 | 1.0842 | 1.1000 | 3.2378 | 2.5915 | C3 | 2.3086 | 2.3086 | 2.7140 | 1.4112 | 1.4112 | 3.2378 | 2.5915 | 3.2378 | 2.5915 | 1.0842 | 1.1000 | O4 | 1.4112 | 1.4112 | 2.7140 | 2.3281 | 2.3280 | 2.0240 | 2.0598 | 2.0240 | 2.0598 | 3.6719 | 3.1297 | O5 | 1.4112 | 2.7140 | 1.4112 | 2.3281 | 2.3280 | 2.0240 | 2.0598 | 3.6719 | 3.1297 | 2.0240 | 2.0598 | O6 | 2.7140 | 1.4112 | 1.4112 | 2.3280 | 2.3280 | 3.6719 | 3.1297 | 2.0240 | 2.0598 | 2.0240 | 2.0598 | H7 | 1.0842 | 3.2378 | 3.2378 | 2.0240 | 2.0240 | 3.6719 | 1.8014 | 4.0319 | 3.5861 | 4.0319 | 3.5861 | H8 | 1.1000 | 2.5915 | 2.5915 | 2.0598 | 2.0598 | 3.1297 | 1.8014 | 3.5861 | 2.3849 | 3.5861 | 2.3849 | H9 | 3.2378 | 1.0842 | 3.2378 | 2.0240 | 3.6719 | 2.0240 | 4.0319 | 3.5861 | 1.8014 | 4.0319 | 3.5861 | H10 | 2.5915 | 1.1000 | 2.5915 | 2.0598 | 3.1297 | 2.0598 | 3.5861 | 2.3849 | 1.8014 | 3.5861 | 2.3849 | H11 | 3.2378 | 3.2378 | 1.0842 | 3.6719 | 2.0240 | 2.0240 | 4.0319 | 3.5861 | 4.0319 | 3.5861 | 1.8014 | H12 | 2.5915 | 2.5915 | 1.1000 | 3.1297 | 2.0598 | 2.0598 | 3.5861 | 2.3849 | 3.5861 | 2.3849 | 1.8014 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | C2 | 109.757 | C1 | O5 | C3 | 109.757 | |
C2 | O6 | C3 | 109.758 | O4 | C1 | O5 | 111.145 | |
O4 | C1 | H7 | 107.687 | O4 | C1 | H8 | 109.592 | |
O4 | C2 | O6 | 111.145 | O4 | C2 | H9 | 107.687 | |
O4 | C2 | H10 | 109.592 | O5 | C1 | H7 | 107.687 | |
O5 | C1 | H8 | 109.592 | O5 | C3 | O6 | 111.145 | |
O5 | C3 | H11 | 107.687 | O5 | C3 | H12 | 109.592 | |
O6 | C2 | H9 | 107.687 | O6 | C2 | H10 | 109.592 | |
O6 | C3 | H11 | 107.687 | O6 | C3 | H12 | 109.592 | |
H7 | C1 | H8 | 111.116 | H9 | C2 | H10 | 111.116 | |
H11 | C3 | H12 | 111.116 |