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 | -117.533979 |
Energy at 298.15K | -117.540420 |
HF Energy | -117.071001 |
Nuclear repulsion energy | 75.833451 |
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' | 3245 | 3020 | 0.00 | |||
2 | A1' | 1589 | 1479 | 0.00 | |||
3 | A1' | 1254 | 1167 | 0.00 | |||
4 | A1" | 1201 | 1117 | 0.00 | |||
5 | A2' | 1130 | 1051 | 0.00 | |||
6 | A2" | 3339 | 3107 | 32.36 | |||
7 | A2" | 885 | 824 | 0.14 | |||
8 | E' | 3234 | 3009 | 21.53 | |||
8 | E' | 3234 | 3009 | 21.53 | |||
9 | E' | 1531 | 1424 | 0.22 | |||
9 | E' | 1531 | 1424 | 0.22 | |||
10 | E' | 1125 | 1046 | 9.29 | |||
10 | E' | 1125 | 1046 | 9.29 | |||
11 | E' | 922 | 858 | 24.74 | |||
11 | E' | 922 | 858 | 24.74 | |||
12 | E" | 3320 | 3089 | 0.00 | |||
12 | E" | 3320 | 3089 | 0.00 | |||
13 | E" | 1256 | 1169 | 0.00 | |||
13 | E" | 1256 | 1169 | 0.00 | |||
14 | E" | 775 | 721 | 0.00 | |||
14 | E" | 775 | 721 | 0.00 |
A | B | C |
---|---|---|
0.67422 | 0.67422 | 0.42109 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.870 | 0.000 |
C2 | 0.753 | -0.435 | 0.000 |
C3 | -0.753 | -0.435 | 0.000 |
H4 | 0.000 | 1.454 | 0.908 |
H5 | 1.259 | -0.727 | 0.908 |
H6 | -1.259 | -0.727 | 0.908 |
H7 | 0.000 | 1.454 | -0.908 |
H8 | 1.259 | -0.727 | -0.908 |
H9 | -1.259 | -0.727 | -0.908 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5068 | 1.5068 | 1.0798 | 2.2274 | 2.2274 | 1.0798 | 2.2274 | 2.2274 | C2 | 1.5068 | 1.5068 | 2.2274 | 1.0798 | 2.2274 | 2.2274 | 1.0798 | 2.2274 | C3 | 1.5068 | 1.5068 | 2.2274 | 2.2274 | 1.0798 | 2.2274 | 2.2274 | 1.0798 | H4 | 1.0798 | 2.2274 | 2.2274 | 2.5189 | 2.5189 | 1.8162 | 3.1053 | 3.1053 | H5 | 2.2274 | 1.0798 | 2.2274 | 2.5189 | 2.5189 | 3.1053 | 1.8162 | 3.1053 | H6 | 2.2274 | 2.2274 | 1.0798 | 2.5189 | 2.5189 | 3.1053 | 3.1053 | 1.8162 | H7 | 1.0798 | 2.2274 | 2.2274 | 1.8162 | 3.1053 | 3.1053 | 2.5189 | 2.5189 | H8 | 2.2274 | 1.0798 | 2.2274 | 3.1053 | 1.8162 | 3.1053 | 2.5189 | 2.5189 | H9 | 2.2274 | 2.2274 | 1.0798 | 3.1053 | 3.1053 | 1.8162 | 2.5189 | 2.5189 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 60.000 | C1 | C2 | H5 | 117.945 | |
C1 | C2 | H8 | 117.945 | C1 | C3 | C2 | 60.000 | |
C1 | C3 | H6 | 117.945 | C1 | C3 | H9 | 117.945 | |
C2 | C1 | C3 | 60.000 | C2 | C1 | H4 | 117.945 | |
C2 | C1 | H7 | 117.945 | C2 | C3 | H6 | 117.945 | |
C2 | C3 | H9 | 117.945 | C3 | C1 | H4 | 117.945 | |
C3 | C1 | H7 | 117.945 | C3 | C2 | H5 | 117.945 | |
C3 | C2 | H8 | 117.945 | H4 | C1 | H7 | 114.480 | |
H5 | C2 | H8 | 114.480 | H6 | C3 | H9 | 114.480 |