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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -301.396101 |
Energy at 298.15K | -301.402660 |
HF Energy | -300.847069 |
Nuclear repulsion energy | 188.667514 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3208 | 3052 | 0.93 | |||
2 | A | 3130 | 2978 | 0.23 | |||
3 | A | 1622 | 1543 | 0.03 | |||
4 | A | 1433 | 1363 | 2.70 | |||
5 | A | 1222 | 1162 | 0.53 | |||
6 | A | 1132 | 1077 | 2.28 | |||
7 | A | 987 | 939 | 7.39 | |||
8 | A | 906 | 862 | 30.37 | |||
9 | A | 827 | 786 | 14.08 | |||
10 | A | 696 | 662 | 0.55 | |||
11 | A | 344 | 327 | 6.79 | |||
12 | B | 3211 | 3055 | 53.65 | |||
13 | B | 3127 | 2974 | 78.51 | |||
14 | B | 1604 | 1526 | 7.89 | |||
15 | B | 1377 | 1310 | 0.38 | |||
16 | B | 1201 | 1142 | 3.43 | |||
17 | B | 1128 | 1073 | 13.77 | |||
18 | B | 1026 | 976 | 158.11 | |||
19 | B | 856 | 815 | 1.36 | |||
20 | B | 644 | 613 | 4.48 | |||
21 | B | 172 | 164 | 23.13 |
A | B | C |
---|---|---|
0.25180 | 0.25087 | 0.14190 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.243 |
C2 | 0.000 | 1.159 | 0.335 |
C3 | 0.000 | -1.159 | 0.335 |
O4 | -0.432 | -0.646 | -0.987 |
O5 | 0.432 | 0.646 | -0.987 |
H6 | -1.002 | 1.585 | 0.271 |
H7 | 1.002 | -1.585 | 0.271 |
H8 | 0.755 | 1.879 | 0.645 |
H9 | -0.755 | -1.879 | 0.645 |
O1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4730 | 1.4730 | 2.3620 | 2.3620 | 2.1115 | 2.1115 | 2.1120 | 2.1120 | C2 | 1.4730 | 2.3186 | 2.2790 | 1.4821 | 1.0899 | 2.9216 | 1.0888 | 3.1465 | C3 | 1.4730 | 2.3186 | 1.4821 | 2.2790 | 2.9216 | 1.0899 | 3.1465 | 1.0888 | O4 | 2.3620 | 2.2790 | 1.4821 | 1.5552 | 2.6239 | 2.1260 | 3.2332 | 2.0709 | O5 | 2.3620 | 1.4821 | 2.2790 | 1.5552 | 2.1260 | 2.6239 | 2.0709 | 3.2332 | H6 | 2.1115 | 1.0899 | 2.9216 | 2.6239 | 2.1260 | 3.7490 | 1.8201 | 3.4928 | H7 | 2.1115 | 2.9216 | 1.0899 | 2.1260 | 2.6239 | 3.7490 | 3.4928 | 1.8201 | H8 | 2.1120 | 1.0888 | 3.1465 | 3.2332 | 2.0709 | 1.8201 | 3.4928 | 4.0510 | H9 | 2.1120 | 3.1465 | 1.0888 | 2.0709 | 3.2332 | 3.4928 | 1.8201 | 4.0510 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 74.586 | O1 | C2 | H6 | 110.047 | |
O1 | C2 | H8 | 110.161 | O1 | C3 | O5 | 74.586 | |
O1 | C3 | H7 | 110.047 | O1 | C3 | H9 | 110.161 | |
C2 | O1 | C3 | 103.817 | C2 | O4 | O5 | 40.180 | |
C3 | O5 | O4 | 40.180 | O4 | C2 | H6 | 95.812 | |
O4 | C2 | H8 | 145.183 | O5 | C3 | H7 | 95.812 | |
O5 | C3 | H9 | 145.183 | H6 | C2 | H8 | 113.320 | |
H7 | C3 | H9 | 113.320 |