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 | -153.708087 |
Energy at 298.15K | -153.713053 |
HF Energy | -153.388379 |
Nuclear repulsion energy | 73.534764 |
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 | 3651 | 3518 | 13.20 | |||
2 | A | 3118 | 3005 | 53.60 | |||
3 | A | 3090 | 2977 | 11.53 | |||
4 | A | 3050 | 2939 | 25.68 | |||
5 | A | 2971 | 2862 | 31.08 | |||
6 | A | 1547 | 1491 | 2.76 | |||
7 | A | 1523 | 1467 | 6.60 | |||
8 | A | 1479 | 1426 | 13.04 | |||
9 | A | 1447 | 1394 | 3.42 | |||
10 | A | 1290 | 1243 | 81.05 | |||
11 | A | 1166 | 1124 | 42.10 | |||
12 | A | 1092 | 1052 | 11.63 | |||
13 | A | 1073 | 1034 | 46.34 | |||
14 | A | 920 | 886 | 14.35 | |||
15 | A | 628 | 605 | 14.69 | |||
16 | A | 407 | 392 | 17.70 | |||
17 | A | 363 | 350 | 189.23 | |||
18 | A | 175 | 169 | 5.16 |
A | B | C |
---|---|---|
1.46362 | 0.30467 | 0.26649 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.075 | 0.533 | -0.103 |
C2 | 1.245 | -0.178 | 0.011 |
O3 | -1.192 | -0.342 | 0.026 |
H4 | -0.205 | 1.554 | 0.273 |
H5 | 1.271 | -1.036 | -0.680 |
H6 | 2.068 | 0.508 | -0.246 |
H7 | 1.425 | -0.567 | 1.033 |
H8 | -2.038 | 0.145 | -0.040 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5032 | 1.4244 | 1.0962 | 2.1466 | 2.1481 | 2.1792 | 2.0015 | C2 | 1.5032 | 2.4426 | 2.2739 | 1.1025 | 1.1021 | 1.1083 | 3.2988 | O3 | 1.4244 | 2.4426 | 2.1516 | 2.6556 | 3.3803 | 2.8132 | 0.9779 | H4 | 1.0962 | 2.2739 | 2.1516 | 3.1303 | 2.5553 | 2.7809 | 2.3329 | H5 | 2.1466 | 1.1025 | 2.6556 | 3.1303 | 1.7912 | 1.7833 | 3.5718 | H6 | 2.1481 | 1.1021 | 3.3803 | 2.5553 | 1.7912 | 1.7904 | 4.1270 | H7 | 2.1792 | 1.1083 | 2.8132 | 2.7809 | 1.7833 | 1.7904 | 3.6944 | H8 | 2.0015 | 3.2988 | 0.9779 | 2.3329 | 3.5718 | 4.1270 | 3.6944 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 109.983 | C1 | C2 | H6 | 110.120 | |
C1 | C2 | H7 | 112.234 | C1 | O3 | H8 | 111.501 | |
C2 | C1 | O3 | 113.064 | C2 | C1 | H4 | 121.234 | |
O3 | C1 | H4 | 116.617 | H5 | C2 | H6 | 108.676 | |
H5 | C2 | H7 | 107.535 | H6 | C2 | H7 | 108.188 |