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 | D3H | 1A1 |
hartrees | |
---|---|
Energy at 0K | -193.628884 |
Energy at 298.15K | -193.635344 |
HF Energy | -192.732097 |
Nuclear repulsion energy | 162.764843 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1' | 3137 | 3017 | ||||
2 | A1' | 1547 | 1488 | ||||
3 | A1' | 1134 | 1091 | ||||
4 | A1' | 903 | 868 | ||||
5 | A1" | 925 | 889 | ||||
6 | A2' | 3225 | 3101 | ||||
7 | A2' | 968 | 930 | ||||
8 | A2" | 1131 | 1087 | ||||
9 | A2" | 638 | 613 | ||||
10 | E' | 3228 | 3104 | ||||
10 | E' | 3228 | 3104 | ||||
11 | E' | 3134 | 3013 | ||||
11 | E' | 3134 | 3013 | ||||
12 | E' | 1502 | 1444 | ||||
12 | E' | 1502 | 1444 | ||||
13 | E' | 1219 | 1172 | ||||
13 | E' | 1219 | 1172 | ||||
14 | E' | 1108 | 1066 | ||||
14 | E' | 1108 | 1066 | ||||
15 | E' | 532 | 512 | ||||
15 | E' | 531 | 511 | ||||
16 | E" | 1151 | 1106 | ||||
16 | E" | 1151 | 1106 | ||||
17 | E" | 1081 | 1039 | ||||
17 | E" | 1081 | 1039 | ||||
18 | E" | 747 | 718 | ||||
18 | E" | 747 | 718 |
A | B | C |
---|---|---|
0.28524 | 0.28524 | 0.19368 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.297 | 0.000 |
C2 | 0.000 | 0.000 | 0.806 |
C3 | 1.123 | -0.648 | 0.000 |
C4 | -1.123 | -0.648 | 0.000 |
C5 | 0.000 | 0.000 | -0.806 |
H6 | 0.921 | 1.879 | 0.000 |
H7 | -0.921 | 1.879 | 0.000 |
H8 | 1.167 | -1.737 | 0.000 |
H9 | 2.088 | -0.142 | 0.000 |
H10 | -2.088 | -0.142 | 0.000 |
H11 | -1.167 | -1.737 | 0.000 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5269 | 2.2464 | 2.2464 | 1.5269 | 1.0897 | 1.0897 | 3.2509 | 2.5355 | 2.5355 | 3.2509 | C2 | 1.5269 | 1.5269 | 1.5269 | 1.6114 | 2.2424 | 2.2424 | 2.2424 | 2.2424 | 2.2424 | 2.2424 | C3 | 2.2464 | 1.5269 | 2.2464 | 1.5269 | 2.5355 | 3.2509 | 1.0897 | 1.0897 | 3.2509 | 2.5355 | C4 | 2.2464 | 1.5269 | 2.2464 | 1.5269 | 3.2509 | 2.5355 | 2.5355 | 3.2509 | 1.0897 | 1.0897 | C5 | 1.5269 | 1.6114 | 1.5269 | 1.5269 | 2.2424 | 2.2424 | 2.2424 | 2.2424 | 2.2424 | 2.2424 | H6 | 1.0897 | 2.2424 | 2.5355 | 3.2509 | 2.2424 | 1.8425 | 3.6246 | 2.3333 | 3.6246 | 4.1758 | H7 | 1.0897 | 2.2424 | 3.2509 | 2.5355 | 2.2424 | 1.8425 | 4.1758 | 3.6246 | 2.3333 | 3.6246 | H8 | 3.2509 | 2.2424 | 1.0897 | 2.5355 | 2.2424 | 3.6246 | 4.1758 | 1.8425 | 3.6246 | 2.3333 | H9 | 2.5355 | 2.2424 | 1.0897 | 3.2509 | 2.2424 | 2.3333 | 3.6246 | 1.8425 | 4.1758 | 3.6246 | H10 | 2.5355 | 2.2424 | 3.2509 | 1.0897 | 2.2424 | 3.6246 | 2.3333 | 3.6246 | 4.1758 | 1.8425 | H11 | 3.2509 | 2.2424 | 2.5355 | 1.0897 | 2.2424 | 4.1758 | 3.6246 | 2.3333 | 3.6246 | 1.8425 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 94.722 | C1 | C2 | C4 | 94.722 | |
C1 | C2 | C5 | 58.151 | C1 | C5 | C2 | 58.151 | |
C1 | C5 | C3 | 94.722 | C1 | C5 | C4 | 94.722 | |
C2 | C1 | C5 | 63.699 | C2 | C1 | H6 | 116.981 | |
C2 | C1 | H7 | 116.981 | C2 | C3 | C5 | 63.699 | |
C2 | C3 | H8 | 116.981 | C2 | C3 | H9 | 116.981 | |
C2 | C4 | C5 | 63.699 | C2 | C4 | H10 | 116.981 | |
C2 | C4 | H11 | 116.981 | C3 | C2 | C4 | 94.722 | |
C3 | C2 | C5 | 58.151 | C3 | C5 | C4 | 94.722 | |
C4 | C2 | C5 | 58.151 | C5 | C1 | H6 | 116.981 | |
C5 | C1 | H7 | 116.981 | C5 | C3 | H8 | 116.981 | |
C5 | C3 | H9 | 116.981 | C5 | C4 | H10 | 116.981 | |
C5 | C4 | H11 | 116.981 | H6 | C1 | H7 | 115.434 | |
H8 | C3 | H9 | 115.434 | H10 | C4 | H11 | 115.434 |