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 | -193.428954 |
Energy at 298.15K | -193.435511 |
HF Energy | -192.699894 |
Nuclear repulsion energy | 163.939559 |
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' | 3207 | 3019 | 0.00 | |||
2 | A1' | 1599 | 1505 | 0.00 | |||
3 | A1' | 1187 | 1117 | 0.00 | |||
4 | A1' | 938 | 883 | 0.00 | |||
5 | A1" | 951 | 895 | 0.00 | |||
6 | A2' | 3289 | 3096 | 0.00 | |||
7 | A2' | 995 | 936 | 0.00 | |||
8 | A2" | 1172 | 1104 | 17.46 | |||
9 | A2" | 656 | 618 | 117.88 | |||
10 | E' | 3293 | 3100 | 13.85 | |||
10 | E' | 3293 | 3100 | 13.85 | |||
11 | E' | 3202 | 3014 | 23.46 | |||
11 | E' | 3202 | 3014 | 23.46 | |||
12 | E' | 1552 | 1461 | 0.55 | |||
12 | E' | 1552 | 1461 | 0.55 | |||
13 | E' | 1268 | 1194 | 1.33 | |||
13 | E' | 1268 | 1194 | 1.33 | |||
14 | E' | 1139 | 1073 | 0.73 | |||
14 | E' | 1139 | 1073 | 0.73 | |||
15 | E' | 547 | 515 | 0.36 | |||
15 | E' | 547 | 515 | 0.36 | |||
16 | E" | 1194 | 1124 | 0.00 | |||
16 | E" | 1194 | 1124 | 0.00 | |||
17 | E" | 1119 | 1054 | 0.00 | |||
17 | E" | 1119 | 1054 | 0.00 | |||
18 | E" | 775 | 730 | 0.00 | |||
18 | E" | 775 | 730 | 0.00 |
A | B | C |
---|---|---|
0.28963 | 0.28963 | 0.19519 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.292 | 0.000 |
C2 | 0.000 | 0.000 | 0.791 |
C3 | 1.119 | -0.646 | 0.000 |
C4 | -1.119 | -0.646 | 0.000 |
C5 | 0.000 | 0.000 | -0.791 |
H6 | 0.913 | 1.875 | 0.000 |
H7 | -0.913 | 1.875 | 0.000 |
H8 | 1.167 | -1.728 | 0.000 |
H9 | 2.080 | -0.147 | 0.000 |
H10 | -2.080 | -0.147 | 0.000 |
H11 | -1.167 | -1.728 | 0.000 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5148 | 2.2374 | 2.2374 | 1.5148 | 1.0832 | 1.0832 | 3.2375 | 2.5291 | 2.5291 | 3.2375 | C2 | 1.5148 | 1.5148 | 1.5148 | 1.5822 | 2.2303 | 2.2303 | 2.2303 | 2.2303 | 2.2303 | 2.2303 | C3 | 2.2374 | 1.5148 | 2.2374 | 1.5148 | 2.5291 | 3.2375 | 1.0832 | 1.0832 | 3.2375 | 2.5291 | C4 | 2.2374 | 1.5148 | 2.2374 | 1.5148 | 3.2375 | 2.5291 | 2.5291 | 3.2375 | 1.0832 | 1.0832 | C5 | 1.5148 | 1.5822 | 1.5148 | 1.5148 | 2.2303 | 2.2303 | 2.2303 | 2.2303 | 2.2303 | 2.2303 | H6 | 1.0832 | 2.2303 | 2.5291 | 3.2375 | 2.2303 | 1.8259 | 3.6118 | 2.3343 | 3.6118 | 4.1602 | H7 | 1.0832 | 2.2303 | 3.2375 | 2.5291 | 2.2303 | 1.8259 | 4.1602 | 3.6118 | 2.3343 | 3.6118 | H8 | 3.2375 | 2.2303 | 1.0832 | 2.5291 | 2.2303 | 3.6118 | 4.1602 | 1.8259 | 3.6118 | 2.3343 | H9 | 2.5291 | 2.2303 | 1.0832 | 3.2375 | 2.2303 | 2.3343 | 3.6118 | 1.8259 | 4.1602 | 3.6118 | H10 | 2.5291 | 2.2303 | 3.2375 | 1.0832 | 2.2303 | 3.6118 | 2.3343 | 3.6118 | 4.1602 | 1.8259 | H11 | 3.2375 | 2.2303 | 2.5291 | 1.0832 | 2.2303 | 4.1602 | 3.6118 | 2.3343 | 3.6118 | 1.8259 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 95.214 | C1 | C2 | C4 | 95.214 | |
C1 | C2 | C5 | 58.517 | C1 | C5 | C2 | 58.517 | |
C1 | C5 | C3 | 95.214 | C1 | C5 | C4 | 95.214 | |
C2 | C1 | C5 | 62.967 | C2 | C1 | H6 | 117.322 | |
C2 | C1 | H7 | 117.322 | C2 | C3 | C5 | 62.967 | |
C2 | C3 | H8 | 117.322 | C2 | C3 | H9 | 117.322 | |
C2 | C4 | C5 | 62.967 | C2 | C4 | H10 | 117.322 | |
C2 | C4 | H11 | 117.322 | C3 | C2 | C4 | 95.214 | |
C3 | C2 | C5 | 58.517 | C3 | C5 | C4 | 95.214 | |
C4 | C2 | C5 | 58.517 | C5 | C1 | H6 | 117.322 | |
C5 | C1 | H7 | 117.322 | C5 | C3 | H8 | 117.322 | |
C5 | C3 | H9 | 117.322 | C5 | C4 | H10 | 117.322 | |
C5 | C4 | H11 | 117.322 | H6 | C1 | H7 | 114.874 | |
H8 | C3 | H9 | 114.874 | H10 | C4 | H11 | 114.874 |