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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -338.112401 |
Energy at 298.15K | |
HF Energy | -337.419094 |
Nuclear repulsion energy | 221.254221 |
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 | 3323 | 3253 | ||||
2 | A1 | 1810 | 1771 | ||||
3 | A1 | 1589 | 1556 | ||||
4 | A1 | 1173 | 1148 | ||||
5 | A1 | 1025 | 1003 | ||||
6 | A1 | 767 | 751 | ||||
7 | A1 | 698 | 684 | ||||
8 | A2 | 803 | 786 | ||||
9 | A2 | 543 | 531 | ||||
10 | B1 | 739 | 723 | ||||
11 | B1 | 679 | 664 | ||||
12 | B1 | 225 | 220 | ||||
13 | B2 | 3293 | 3223 | ||||
14 | B2 | 1336 | 1308 | ||||
15 | B2 | 1004 | 983 | ||||
16 | B2 | 909 | 890 | ||||
17 | B2 | 819 | 801 | ||||
18 | B2 | 489 | 479 |
A | B | C |
---|---|---|
0.29108 | 0.12947 | 0.08961 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.828 |
O2 | 0.000 | 0.000 | 2.046 |
O3 | 0.000 | 1.160 | -0.027 |
O4 | 0.000 | -1.160 | -0.027 |
C5 | 0.000 | 0.673 | -1.381 |
C6 | 0.000 | -0.673 | -1.381 |
H7 | 0.000 | 1.413 | -2.164 |
H8 | 0.000 | -1.413 | -2.164 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2182 | 1.4407 | 1.4407 | 2.3090 | 2.3090 | 3.3088 | 3.3088 | O2 | 1.2182 | 2.3753 | 2.3753 | 3.4925 | 3.4925 | 4.4408 | 4.4408 | O3 | 1.4407 | 2.3753 | 2.3194 | 1.4390 | 2.2785 | 2.1520 | 3.3446 | O4 | 1.4407 | 2.3753 | 2.3194 | 2.2785 | 1.4390 | 3.3446 | 2.1520 | C5 | 2.3090 | 3.4925 | 1.4390 | 2.2785 | 1.3456 | 1.0776 | 2.2281 | C6 | 2.3090 | 3.4925 | 2.2785 | 1.4390 | 1.3456 | 2.2281 | 1.0776 | H7 | 3.3088 | 4.4408 | 2.1520 | 3.3446 | 1.0776 | 2.2281 | 2.8264 | H8 | 3.3088 | 4.4408 | 3.3446 | 2.1520 | 2.2281 | 1.0776 | 2.8264 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 106.614 | C1 | O4 | C6 | 106.614 | |
O2 | C1 | O3 | 126.392 | O2 | C1 | O4 | 126.392 | |
O3 | C1 | O4 | 107.215 | O3 | C5 | C6 | 109.778 | |
O3 | C5 | H7 | 116.821 | O4 | C6 | C5 | 109.778 | |
O4 | C6 | H8 | 116.821 | C5 | C6 | H8 | 133.400 | |
C6 | C5 | H7 | 133.400 |