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 | C3H | 1A' |
hartrees | |
---|---|
Energy at 0K | -359.183768 |
Energy at 298.15K | -359.191474 |
HF Energy | -358.859254 |
Nuclear repulsion energy | 149.676066 |
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' | 3129 | 2976 | 0.00 | |||
2 | A' | 3038 | 2890 | 0.00 | |||
3 | A' | 1553 | 1478 | 0.00 | |||
4 | A' | 1352 | 1286 | 0.00 | |||
5 | A' | 645 | 613 | 0.00 | |||
6 | A' | 527 | 501 | 0.00 | |||
7 | A" | 3100 | 2949 | 47.18 | |||
8 | A" | 1559 | 1483 | 4.45 | |||
9 | A" | 802 | 763 | 143.20 | |||
10 | A" | 191 | 181 | 6.74 | |||
11 | A" | 48 | 46 | 0.02 | |||
12 | E' | 3129 | 2977 | 27.75 | |||
12 | E' | 3129 | 2977 | 27.75 | |||
13 | E' | 3037 | 2889 | 6.38 | |||
13 | E' | 3037 | 2889 | 6.38 | |||
14 | E' | 1552 | 1477 | 0.52 | |||
14 | E' | 1552 | 1477 | 0.52 | |||
15 | E' | 1348 | 1283 | 42.19 | |||
15 | E' | 1348 | 1283 | 42.19 | |||
16 | E' | 829 | 788 | 174.60 | |||
16 | E' | 829 | 788 | 174.60 | |||
17 | E' | 668 | 636 | 13.98 | |||
17 | E' | 668 | 636 | 13.98 | |||
18 | E' | 174 | 166 | 2.91 | |||
18 | E' | 174 | 166 | 2.91 | |||
19 | E" | 3100 | 2949 | 0.00 | |||
19 | E" | 3100 | 2949 | 0.00 | |||
20 | E" | 1556 | 1481 | 0.00 | |||
20 | E" | 1556 | 1481 | 0.00 | |||
21 | E" | 623 | 593 | 0.00 | |||
21 | E" | 623 | 593 | 0.00 | |||
22 | E" | 30 | 29 | 0.00 | |||
22 | E" | 30 | 29 | 0.00 |
A | B | C |
---|---|---|
0.16263 | 0.16263 | 0.08518 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
C2 | 0.000 | 1.983 | 0.000 |
C3 | -1.717 | -0.991 | 0.000 |
C4 | 1.717 | -0.991 | 0.000 |
H5 | -1.013 | 2.407 | 0.000 |
H6 | -1.578 | -2.080 | 0.000 |
H7 | 2.590 | -0.326 | 0.000 |
H8 | 0.530 | 2.373 | 0.882 |
H9 | 0.530 | 2.373 | -0.882 |
H10 | -2.320 | -0.727 | 0.882 |
H11 | -2.320 | -0.727 | -0.882 |
H12 | 1.790 | -1.646 | 0.882 |
H13 | 1.790 | -1.646 | -0.882 |
Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Al1 | 1.9828 | 1.9828 | 1.9828 | 2.6109 | 2.6109 | 2.6109 | 2.5866 | 2.5866 | 2.5866 | 2.5866 | 2.5866 | 2.5866 | C2 | 1.9828 | 3.4343 | 3.4343 | 1.0977 | 4.3586 | 3.4703 | 1.1009 | 1.1009 | 3.6750 | 3.6750 | 4.1411 | 4.1411 | C3 | 1.9828 | 3.4343 | 3.4343 | 3.4703 | 1.0977 | 4.3586 | 4.1411 | 4.1411 | 1.1009 | 1.1009 | 3.6750 | 3.6750 | C4 | 1.9828 | 3.4343 | 3.4343 | 4.3586 | 3.4703 | 1.0977 | 3.6750 | 3.6750 | 4.1411 | 4.1411 | 1.1009 | 1.1009 | H5 | 2.6109 | 1.0977 | 3.4703 | 4.3586 | 4.5223 | 4.5223 | 1.7777 | 1.7777 | 3.5084 | 3.5084 | 5.0054 | 5.0054 | H6 | 2.6109 | 4.3586 | 1.0977 | 3.4703 | 4.5223 | 4.5223 | 5.0054 | 5.0054 | 1.7777 | 1.7777 | 3.5084 | 3.5084 | H7 | 2.6109 | 3.4703 | 4.3586 | 1.0977 | 4.5223 | 4.5223 | 3.5084 | 3.5084 | 5.0054 | 5.0054 | 1.7777 | 1.7777 | H8 | 2.5866 | 1.1009 | 4.1411 | 3.6750 | 1.7777 | 5.0054 | 3.5084 | 1.7644 | 4.2116 | 4.5662 | 4.2116 | 4.5662 | H9 | 2.5866 | 1.1009 | 4.1411 | 3.6750 | 1.7777 | 5.0054 | 3.5084 | 1.7644 | 4.5662 | 4.2116 | 4.5662 | 4.2116 | H10 | 2.5866 | 3.6750 | 1.1009 | 4.1411 | 3.5084 | 1.7777 | 5.0054 | 4.2116 | 4.5662 | 1.7644 | 4.2116 | 4.5662 | H11 | 2.5866 | 3.6750 | 1.1009 | 4.1411 | 3.5084 | 1.7777 | 5.0054 | 4.5662 | 4.2116 | 1.7644 | 4.5662 | 4.2116 | H12 | 2.5866 | 4.1411 | 3.6750 | 1.1009 | 5.0054 | 3.5084 | 1.7777 | 4.2116 | 4.5662 | 4.2116 | 4.5662 | 1.7644 | H13 | 2.5866 | 4.1411 | 3.6750 | 1.1009 | 5.0054 | 3.5084 | 1.7777 | 4.5662 | 4.2116 | 4.5662 | 4.2116 | 1.7644 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | C2 | H5 | 112.712 | Al1 | C2 | H8 | 110.758 | |
Al1 | C2 | H9 | 110.758 | Al1 | C3 | H6 | 112.712 | |
Al1 | C3 | H10 | 110.758 | Al1 | C3 | H11 | 110.758 | |
Al1 | C4 | H7 | 112.712 | Al1 | C4 | H12 | 110.758 | |
Al1 | C4 | H13 | 110.758 | C2 | Al1 | C3 | 120.000 | |
C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
H5 | C2 | H8 | 107.917 | H5 | C2 | H9 | 107.917 | |
H6 | C3 | H10 | 107.917 | H6 | C3 | H11 | 107.917 | |
H7 | C4 | H12 | 107.917 | H7 | C4 | H13 | 107.917 | |
H8 | C2 | H9 | 106.523 | H10 | C3 | H11 | 106.523 | |
H12 | C4 | H13 | 106.523 |