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 | -153.913990 |
Energy at 298.15K | -153.919018 |
HF Energy | -153.450279 |
Nuclear repulsion energy | 74.597484 |
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 | 3743 | 3591 | ||||
2 | A | 3141 | 3013 | ||||
3 | A | 3123 | 2996 | ||||
4 | A | 3091 | 2966 | ||||
5 | A | 3006 | 2884 | ||||
6 | A | 1537 | 1474 | ||||
7 | A | 1514 | 1452 | ||||
8 | A | 1489 | 1428 | ||||
9 | A | 1430 | 1372 | ||||
10 | A | 1317 | 1264 | ||||
11 | A | 1222 | 1172 | ||||
12 | A | 1089 | 1045 | ||||
13 | A | 1065 | 1022 | ||||
14 | A | 947 | 908 | ||||
15 | A | 670 | 642 | ||||
16 | A | 413 | 396 | ||||
17 | A | 374 | 358 | ||||
18 | A | 191 | 183 |
A | B | C |
---|---|---|
1.49753 | 0.31482 | 0.27556 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.090 | 0.519 | -0.113 |
C2 | 1.228 | -0.168 | 0.013 |
O3 | -1.167 | -0.345 | 0.026 |
H4 | -0.224 | 1.527 | 0.291 |
H5 | 1.279 | -1.018 | -0.680 |
H6 | 2.043 | 0.527 | -0.225 |
H7 | 1.395 | -0.560 | 1.032 |
H8 | -1.985 | 0.180 | -0.020 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4917 | 1.3869 | 1.0946 | 2.1352 | 2.1367 | 2.1635 | 1.9266 | C2 | 1.4917 | 2.4013 | 2.2490 | 1.0984 | 1.0973 | 1.1042 | 3.2316 | O3 | 1.3869 | 2.4013 | 2.1125 | 2.6332 | 3.3358 | 2.7607 | 0.9730 | H4 | 1.0946 | 2.2490 | 2.1125 | 3.1115 | 2.5312 | 2.7432 | 2.2386 | H5 | 2.1352 | 1.0984 | 2.6332 | 3.1115 | 1.7833 | 1.7759 | 3.5390 | H6 | 2.1367 | 1.0973 | 3.3358 | 2.5312 | 1.7833 | 1.7831 | 4.0482 | H7 | 2.1635 | 1.1042 | 2.7607 | 2.7432 | 1.7759 | 1.7831 | 3.6163 | H8 | 1.9266 | 3.2316 | 0.9730 | 2.2386 | 3.5390 | 4.0482 | 3.6163 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.126 | C1 | C2 | H6 | 110.307 | |
C1 | C2 | H7 | 112.043 | C1 | O3 | H8 | 108.168 | |
C2 | C1 | O3 | 113.009 | C2 | C1 | H4 | 120.037 | |
O3 | C1 | H4 | 116.215 | H5 | C2 | H6 | 108.614 | |
H5 | C2 | H7 | 107.461 | H6 | C2 | H7 | 108.179 |