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 | 2A |
hartrees | |
---|---|
Energy at 0K | -154.009755 |
Energy at 298.15K | -154.014735 |
HF Energy | -153.481152 |
Nuclear repulsion energy | 74.208313 |
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 | 3813 | 3729 | ||||
2 | A | 3132 | 3062 | ||||
3 | A | 3110 | 3041 | ||||
4 | A | 3062 | 2994 | ||||
5 | A | 2972 | 2906 | ||||
6 | A | 1467 | 1435 | ||||
7 | A | 1448 | 1416 | ||||
8 | A | 1437 | 1405 | ||||
9 | A | 1368 | 1338 | ||||
10 | A | 1274 | 1245 | ||||
11 | A | 1183 | 1157 | ||||
12 | A | 1058 | 1035 | ||||
13 | A | 1014 | 991 | ||||
14 | A | 917 | 896 | ||||
15 | A | 617 | 603 | ||||
16 | A | 402 | 393 | ||||
17 | A | 379 | 370 | ||||
18 | A | 184 | 180 |
A | B | C |
---|---|---|
1.48601 | 0.31064 | 0.27204 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.090 | 0.519 | -0.111 |
C2 | 1.237 | -0.169 | 0.013 |
O3 | -1.176 | -0.346 | 0.023 |
H4 | -0.233 | 1.539 | 0.277 |
H5 | 1.300 | -1.015 | -0.696 |
H6 | 2.052 | 0.541 | -0.210 |
H7 | 1.399 | -0.574 | 1.036 |
H8 | -1.990 | 0.175 | -0.006 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5000 | 1.3942 | 1.1001 | 2.1515 | 2.1450 | 2.1743 | 1.9333 | C2 | 1.5000 | 2.4187 | 2.2685 | 1.1058 | 1.1042 | 1.1119 | 3.2449 | O3 | 1.3942 | 2.4187 | 2.1221 | 2.6632 | 3.3556 | 2.7755 | 0.9670 | H4 | 1.1001 | 2.2685 | 2.1221 | 3.1335 | 2.5408 | 2.7755 | 2.2419 | H5 | 2.1515 | 1.1058 | 2.6632 | 3.1335 | 1.7958 | 1.7895 | 3.5656 | H6 | 2.1450 | 1.1042 | 3.3556 | 2.5408 | 1.7958 | 1.7953 | 4.0638 | H7 | 2.1743 | 1.1119 | 2.7755 | 2.7755 | 1.7895 | 1.7953 | 3.6234 | H8 | 1.9333 | 3.2449 | 0.9670 | 2.2419 | 3.5656 | 4.0638 | 3.6234 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.399 | C1 | C2 | H6 | 109.983 | |
C1 | C2 | H7 | 111.851 | C1 | O3 | H8 | 108.573 | |
C2 | C1 | O3 | 113.331 | C2 | C1 | H4 | 120.724 | |
O3 | C1 | H4 | 116.090 | H5 | C2 | H6 | 108.702 | |
H5 | C2 | H7 | 107.592 | H6 | C2 | H7 | 108.218 |