Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -340.628322 |
Energy at 298.15K | |
HF Energy | -340.401281 |
Nuclear repulsion energy | 223.478646 |
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 | 3393 | 3393 | 1.31 | |||
2 | A1 | 1823 | 1823 | 481.70 | |||
3 | A1 | 1644 | 1644 | 0.02 | |||
4 | A1 | 1180 | 1180 | 53.26 | |||
5 | A1 | 1048 | 1048 | 91.81 | |||
6 | A1 | 820 | 820 | 38.14 | |||
7 | A1 | 712 | 712 | 2.34 | |||
8 | A2 | 836 | 836 | 0.00 | |||
9 | A2 | 551 | 551 | 0.00 | |||
10 | B1 | 755 | 755 | 31.30 | |||
11 | B1 | 681 | 681 | 73.27 | |||
12 | B1 | 238 | 238 | 3.33 | |||
13 | B2 | 3365 | 3365 | 10.79 | |||
14 | B2 | 1336 | 1336 | 3.22 | |||
15 | B2 | 1026 | 1026 | 65.45 | |||
16 | B2 | 947 | 947 | 66.42 | |||
17 | B2 | 847 | 847 | 10.71 | |||
18 | B2 | 491 | 491 | 0.10 |
A | B | C |
---|---|---|
0.30014 | 0.13122 | 0.09130 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.819 |
O2 | 0.000 | 0.000 | 2.034 |
O3 | 0.000 | 1.137 | -0.028 |
O4 | 0.000 | -1.137 | -0.028 |
C5 | 0.000 | 0.670 | -1.372 |
C6 | 0.000 | -0.670 | -1.372 |
H7 | 0.000 | 1.418 | -2.142 |
H8 | 0.000 | -1.418 | -2.142 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2156 | 1.4171 | 1.4171 | 2.2908 | 2.2908 | 3.2826 | 3.2826 | O2 | 1.2156 | 2.3544 | 2.3544 | 3.4715 | 3.4715 | 4.4103 | 4.4103 | O3 | 1.4171 | 2.3544 | 2.2733 | 1.4230 | 2.2522 | 2.1329 | 3.3161 | O4 | 1.4171 | 2.3544 | 2.2733 | 2.2522 | 1.4230 | 3.3161 | 2.1329 | C5 | 2.2908 | 3.4715 | 1.4230 | 2.2522 | 1.3404 | 1.0733 | 2.2257 | C6 | 2.2908 | 3.4715 | 2.2522 | 1.4230 | 1.3404 | 2.2257 | 1.0733 | H7 | 3.2826 | 4.4103 | 2.1329 | 3.3161 | 1.0733 | 2.2257 | 2.8361 | H8 | 3.2826 | 4.4103 | 3.3161 | 2.1329 | 2.2257 | 1.0733 | 2.8361 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.532 | C1 | O4 | C6 | 107.532 | |
O2 | C1 | O3 | 126.667 | O2 | C1 | O4 | 126.667 | |
O3 | C1 | O4 | 106.667 | O3 | C5 | C6 | 109.135 | |
O3 | C5 | H7 | 116.697 | O4 | C6 | C5 | 109.135 | |
O4 | C6 | H8 | 116.697 | C5 | C6 | H8 | 134.168 | |
C6 | C5 | H7 | 134.168 |