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 | -361.362023 |
Energy at 298.15K | -361.369671 |
HF Energy | -360.774296 |
Nuclear repulsion energy | 150.801782 |
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' | 3202 | 2983 | 0.00 | |||
2 | A' | 3101 | 2889 | 0.00 | |||
3 | A' | 1500 | 1397 | 0.00 | |||
4 | A' | 1299 | 1210 | 0.00 | |||
5 | A' | 617 | 575 | 0.00 | |||
6 | A' | 526 | 490 | 0.00 | |||
7 | A" | 3179 | 2962 | 54.59 | |||
8 | A" | 1498 | 1396 | 9.50 | |||
9 | A" | 744 | 693 | 91.50 | |||
10 | A" | 189 | 176 | 10.75 | |||
11 | A" | 63 | 59 | 0.08 | |||
12 | E' | 3203 | 2984 | 32.62 | |||
12 | E' | 3203 | 2984 | 32.62 | |||
13 | E' | 3100 | 2888 | 20.52 | |||
13 | E' | 3100 | 2888 | 20.52 | |||
14 | E' | 1497 | 1394 | 1.48 | |||
14 | E' | 1497 | 1394 | 1.48 | |||
15 | E' | 1296 | 1207 | 45.35 | |||
15 | E' | 1296 | 1207 | 45.35 | |||
16 | E' | 791 | 737 | 150.93 | |||
16 | E' | 791 | 737 | 150.93 | |||
17 | E' | 662 | 616 | 16.95 | |||
17 | E' | 662 | 616 | 16.95 | |||
18 | E' | 170 | 158 | 6.07 | |||
18 | E' | 170 | 158 | 6.07 | |||
19 | E" | 3179 | 2962 | 0.00 | |||
19 | E" | 3179 | 2962 | 0.00 | |||
20 | E" | 1498 | 1395 | 0.00 | |||
20 | E" | 1498 | 1395 | 0.00 | |||
21 | E" | 574 | 535 | 0.00 | |||
21 | E" | 574 | 535 | 0.00 | |||
22 | E" | 48 | 45 | 0.00 | |||
22 | E" | 48 | 45 | 0.00 |
A | B | C |
---|---|---|
0.16508 | 0.16508 | 0.08644 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
C2 | 0.000 | 1.967 | 0.000 |
C3 | -1.704 | -0.984 | 0.000 |
C4 | 1.704 | -0.984 | 0.000 |
H5 | -1.002 | 2.394 | 0.000 |
H6 | -1.573 | -2.065 | 0.000 |
H7 | 2.575 | -0.329 | 0.000 |
H8 | 0.526 | 2.360 | 0.873 |
H9 | 0.526 | 2.360 | -0.873 |
H10 | -2.307 | -0.724 | 0.873 |
H11 | -2.307 | -0.724 | -0.873 |
H12 | 1.780 | -1.635 | 0.873 |
H13 | 1.780 | -1.635 | -0.873 |
Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Al1 | 1.9671 | 1.9671 | 1.9671 | 2.5958 | 2.5958 | 2.5958 | 2.5703 | 2.5703 | 2.5703 | 2.5703 | 2.5703 | 2.5703 | C2 | 1.9671 | 3.4071 | 3.4071 | 1.0896 | 4.3282 | 3.4500 | 1.0922 | 1.0922 | 3.6503 | 3.6503 | 4.1122 | 4.1122 | C3 | 1.9671 | 3.4071 | 3.4071 | 3.4500 | 1.0896 | 4.3282 | 4.1122 | 4.1122 | 1.0922 | 1.0922 | 3.6503 | 3.6503 | C4 | 1.9671 | 3.4071 | 3.4071 | 4.3282 | 3.4500 | 1.0896 | 3.6503 | 3.6503 | 4.1122 | 4.1122 | 1.0922 | 1.0922 | H5 | 2.5958 | 1.0896 | 3.4500 | 4.3282 | 4.4961 | 4.4961 | 1.7605 | 1.7605 | 3.4912 | 3.4912 | 4.9745 | 4.9745 | H6 | 2.5958 | 4.3282 | 1.0896 | 3.4500 | 4.4961 | 4.4961 | 4.9745 | 4.9745 | 1.7605 | 1.7605 | 3.4912 | 3.4912 | H7 | 2.5958 | 3.4500 | 4.3282 | 1.0896 | 4.4961 | 4.4961 | 3.4912 | 3.4912 | 4.9745 | 4.9745 | 1.7605 | 1.7605 | H8 | 2.5703 | 1.0922 | 4.1122 | 3.6503 | 1.7605 | 4.9745 | 3.4912 | 1.7458 | 4.1873 | 4.5366 | 4.1873 | 4.5366 | H9 | 2.5703 | 1.0922 | 4.1122 | 3.6503 | 1.7605 | 4.9745 | 3.4912 | 1.7458 | 4.5366 | 4.1873 | 4.5366 | 4.1873 | H10 | 2.5703 | 3.6503 | 1.0922 | 4.1122 | 3.4912 | 1.7605 | 4.9745 | 4.1873 | 4.5366 | 1.7458 | 4.1873 | 4.5366 | H11 | 2.5703 | 3.6503 | 1.0922 | 4.1122 | 3.4912 | 1.7605 | 4.9745 | 4.5366 | 4.1873 | 1.7458 | 4.5366 | 4.1873 | H12 | 2.5703 | 4.1122 | 3.6503 | 1.0922 | 4.9745 | 3.4912 | 1.7605 | 4.1873 | 4.5366 | 4.1873 | 4.5366 | 1.7458 | H13 | 2.5703 | 4.1122 | 3.6503 | 1.0922 | 4.9745 | 3.4912 | 1.7605 | 4.5366 | 4.1873 | 4.5366 | 4.1873 | 1.7458 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | C2 | H5 | 113.093 | Al1 | C2 | H8 | 111.060 | |
Al1 | C2 | H9 | 111.060 | Al1 | C3 | H6 | 113.093 | |
Al1 | C3 | H10 | 111.060 | Al1 | C3 | H11 | 111.060 | |
Al1 | C4 | H7 | 113.093 | Al1 | C4 | H12 | 111.060 | |
Al1 | C4 | H13 | 111.060 | C2 | Al1 | C3 | 120.000 | |
C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
H5 | C2 | H8 | 107.590 | H5 | C2 | H9 | 107.590 | |
H6 | C3 | H10 | 107.590 | H6 | C3 | H11 | 107.590 | |
H7 | C4 | H12 | 107.590 | H7 | C4 | H13 | 107.590 | |
H8 | C2 | H9 | 106.115 | H10 | C3 | H11 | 106.115 | |
H12 | C4 | H13 | 106.115 |