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 | -20.140145 |
Energy at 298.15K | -20.146488 |
HF Energy | -19.855174 |
Nuclear repulsion energy | 41.778747 |
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' | 3110 | 2966 | 0.00 | |||
2 | A1' | 1524 | 1453 | 0.00 | |||
3 | A1' | 1179 | 1125 | 0.00 | |||
4 | A1" | 1158 | 1105 | 0.00 | |||
5 | A2' | 1113 | 1061 | 0.00 | |||
6 | A2" | 3211 | 3063 | 106.76 | |||
7 | A2" | 854 | 814 | 2.21 | |||
8 | E' | 3092 | 2949 | 42.14 | |||
8 | E' | 3092 | 2949 | 42.14 | |||
9 | E' | 1473 | 1405 | 1.62 | |||
9 | E' | 1473 | 1405 | 1.62 | |||
10 | E' | 1106 | 1055 | 13.42 | |||
10 | E' | 1106 | 1055 | 13.42 | |||
11 | E' | 843 | 804 | 25.73 | |||
11 | E' | 843 | 804 | 25.73 | |||
12 | E" | 3189 | 3041 | 0.00 | |||
12 | E" | 3189 | 3041 | 0.00 | |||
13 | E" | 1207 | 1151 | 0.00 | |||
13 | E" | 1207 | 1151 | 0.00 | |||
14 | E" | 764 | 728 | 0.00 | |||
14 | E" | 764 | 728 | 0.00 |
A | B | C |
---|---|---|
0.62835 | 0.62835 | 0.39030 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.906 | 0.000 |
C2 | 0.785 | -0.453 | 0.000 |
C3 | -0.785 | -0.453 | 0.000 |
H4 | 0.000 | 1.502 | 0.930 |
H5 | 1.301 | -0.751 | 0.930 |
H6 | -1.301 | -0.751 | 0.930 |
H7 | 0.000 | 1.502 | -0.930 |
H8 | 1.301 | -0.751 | -0.930 |
H9 | -1.301 | -0.751 | -0.930 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5692 | 1.5692 | 1.1048 | 2.3029 | 2.3029 | 1.1048 | 2.3029 | 2.3029 | C2 | 1.5692 | 1.5692 | 2.3029 | 1.1048 | 2.3029 | 2.3029 | 1.1048 | 2.3029 | C3 | 1.5692 | 1.5692 | 2.3029 | 2.3029 | 1.1048 | 2.3029 | 2.3029 | 1.1048 | H4 | 1.1048 | 2.3029 | 2.3029 | 2.6017 | 2.6017 | 1.8604 | 3.1984 | 3.1984 | H5 | 2.3029 | 1.1048 | 2.3029 | 2.6017 | 2.6017 | 3.1984 | 1.8604 | 3.1984 | H6 | 2.3029 | 2.3029 | 1.1048 | 2.6017 | 2.6017 | 3.1984 | 3.1984 | 1.8604 | H7 | 1.1048 | 2.3029 | 2.3029 | 1.8604 | 3.1984 | 3.1984 | 2.6017 | 2.6017 | H8 | 2.3029 | 1.1048 | 2.3029 | 3.1984 | 1.8604 | 3.1984 | 2.6017 | 2.6017 | H9 | 2.3029 | 2.3029 | 1.1048 | 3.1984 | 3.1984 | 1.8604 | 2.6017 | 2.6017 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 60.000 | C1 | C2 | H5 | 117.856 | |
C1 | C2 | H8 | 117.856 | C1 | C3 | C2 | 60.000 | |
C1 | C3 | H6 | 117.856 | C1 | C3 | H9 | 117.856 | |
C2 | C1 | C3 | 60.000 | C2 | C1 | H4 | 117.856 | |
C2 | C1 | H7 | 117.856 | C2 | C3 | H6 | 117.856 | |
C2 | C3 | H9 | 117.856 | C3 | C1 | H4 | 117.856 | |
C3 | C1 | H7 | 117.856 | C3 | C2 | H5 | 117.856 | |
C3 | C2 | H8 | 117.856 | H4 | C1 | H7 | 114.696 | |
H5 | C2 | H8 | 114.696 | H6 | C3 | H9 | 114.696 |