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 | -361.258258 |
Energy at 298.15K | -361.265749 |
HF Energy | -360.754128 |
Nuclear repulsion energy | 150.039925 |
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' | 3130 | 2956 | 0.00 | |||
2 | A' | 3040 | 2871 | 0.00 | |||
3 | A' | 1506 | 1422 | 0.00 | |||
4 | A' | 1320 | 1246 | 0.00 | |||
5 | A' | 622 | 587 | 0.00 | |||
6 | A' | 520 | 491 | 0.00 | |||
7 | A" | 3106 | 2933 | 58.93 | |||
8 | A" | 1509 | 1425 | 5.40 | |||
9 | A" | 766 | 723 | 121.39 | |||
10 | A" | 187 | 176 | 7.75 | |||
11 | A" | 37 | 35 | 0.01 | |||
12 | E' | 3131 | 2957 | 33.19 | |||
12 | E' | 3131 | 2957 | 33.19 | |||
13 | E' | 3039 | 2870 | 11.31 | |||
13 | E' | 3039 | 2870 | 11.31 | |||
14 | E' | 1505 | 1421 | 0.81 | |||
14 | E' | 1505 | 1421 | 0.81 | |||
15 | E' | 1315 | 1242 | 35.55 | |||
15 | E' | 1315 | 1242 | 35.55 | |||
16 | E' | 801 | 756 | 163.30 | |||
16 | E' | 801 | 756 | 163.30 | |||
17 | E' | 656 | 620 | 13.48 | |||
17 | E' | 656 | 620 | 13.48 | |||
18 | E' | 170 | 160 | 3.76 | |||
18 | E' | 170 | 160 | 3.76 | |||
19 | E" | 3105 | 2932 | 0.00 | |||
19 | E" | 3105 | 2932 | 0.00 | |||
20 | E" | 1507 | 1423 | 0.00 | |||
20 | E" | 1507 | 1423 | 0.00 | |||
21 | E" | 591 | 558 | 0.00 | |||
21 | E" | 591 | 558 | 0.00 | |||
22 | E" | 20 | 19 | 0.00 | |||
22 | E" | 20 | 19 | 0.00 |
A | B | C |
---|---|---|
0.16358 | 0.16358 | 0.08566 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
C2 | 0.000 | 1.975 | 0.000 |
C3 | -1.710 | -0.987 | 0.000 |
C4 | 1.710 | -0.987 | 0.000 |
H5 | -1.007 | 2.410 | 0.000 |
H6 | -1.584 | -2.078 | 0.000 |
H7 | 2.591 | -0.333 | 0.000 |
H8 | 0.529 | 2.375 | 0.878 |
H9 | 0.529 | 2.375 | -0.878 |
H10 | -2.321 | -0.729 | 0.878 |
H11 | -2.321 | -0.729 | -0.878 |
H12 | 1.792 | -1.646 | 0.878 |
H13 | 1.792 | -1.646 | -0.878 |
Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Al1 | 1.9745 | 1.9745 | 1.9745 | 2.6125 | 2.6125 | 2.6125 | 2.5867 | 2.5867 | 2.5867 | 2.5867 | 2.5867 | 2.5867 | C2 | 1.9745 | 3.4199 | 3.4199 | 1.0977 | 4.3507 | 3.4696 | 1.1004 | 1.1004 | 3.6700 | 3.6700 | 4.1339 | 4.1339 | C3 | 1.9745 | 3.4199 | 3.4199 | 3.4696 | 1.0977 | 4.3507 | 4.1339 | 4.1339 | 1.1004 | 1.1004 | 3.6700 | 3.6700 | C4 | 1.9745 | 3.4199 | 3.4199 | 4.3507 | 3.4696 | 1.0977 | 3.6700 | 3.6700 | 4.1339 | 4.1339 | 1.1004 | 1.1004 | H5 | 2.6125 | 1.0977 | 3.4696 | 4.3507 | 4.5250 | 4.5250 | 1.7701 | 1.7701 | 3.5147 | 3.5147 | 5.0062 | 5.0062 | H6 | 2.6125 | 4.3507 | 1.0977 | 3.4696 | 4.5250 | 4.5250 | 5.0062 | 5.0062 | 1.7701 | 1.7701 | 3.5147 | 3.5147 | H7 | 2.6125 | 3.4696 | 4.3507 | 1.0977 | 4.5250 | 4.5250 | 3.5147 | 3.5147 | 5.0062 | 5.0062 | 1.7701 | 1.7701 | H8 | 2.5867 | 1.1004 | 4.1339 | 3.6700 | 1.7701 | 5.0062 | 3.5147 | 1.7554 | 4.2145 | 4.5654 | 4.2145 | 4.5654 | H9 | 2.5867 | 1.1004 | 4.1339 | 3.6700 | 1.7701 | 5.0062 | 3.5147 | 1.7554 | 4.5654 | 4.2145 | 4.5654 | 4.2145 | H10 | 2.5867 | 3.6700 | 1.1004 | 4.1339 | 3.5147 | 1.7701 | 5.0062 | 4.2145 | 4.5654 | 1.7554 | 4.2145 | 4.5654 | H11 | 2.5867 | 3.6700 | 1.1004 | 4.1339 | 3.5147 | 1.7701 | 5.0062 | 4.5654 | 4.2145 | 1.7554 | 4.5654 | 4.2145 | H12 | 2.5867 | 4.1339 | 3.6700 | 1.1004 | 5.0062 | 3.5147 | 1.7701 | 4.2145 | 4.5654 | 4.2145 | 4.5654 | 1.7554 | H13 | 2.5867 | 4.1339 | 3.6700 | 1.1004 | 5.0062 | 3.5147 | 1.7701 | 4.5654 | 4.2145 | 4.5654 | 4.2145 | 1.7554 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | C2 | H5 | 113.399 | Al1 | C2 | H8 | 111.341 | |
Al1 | C2 | H9 | 111.341 | Al1 | C3 | H6 | 113.399 | |
Al1 | C3 | H10 | 111.341 | Al1 | C3 | H11 | 111.341 | |
Al1 | C4 | H7 | 113.399 | Al1 | C4 | H12 | 111.341 | |
Al1 | C4 | H13 | 111.341 | C2 | Al1 | C3 | 120.000 | |
C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
H5 | C2 | H8 | 107.276 | H5 | C2 | H9 | 107.276 | |
H6 | C3 | H10 | 107.276 | H6 | C3 | H11 | 107.276 | |
H7 | C4 | H12 | 107.276 | H7 | C4 | H13 | 107.276 | |
H8 | C2 | H9 | 105.802 | H10 | C3 | H11 | 105.802 | |
H12 | C4 | H13 | 105.802 |