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 | -191.303550 |
Energy at 298.15K | |
HF Energy | -191.192471 |
Nuclear repulsion energy | 159.679193 |
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' | 3422 | 3422 | 0.00 | |||
2 | A1' | 1679 | 1679 | 0.00 | |||
3 | A1' | 1173 | 1173 | 0.00 | |||
4 | A1' | 950 | 950 | 0.00 | |||
5 | A1" | 1043 | 1043 | 0.00 | |||
6 | A2' | 3568 | 3568 | 0.00 | |||
7 | A2' | 1009 | 1009 | 0.00 | |||
8 | A2" | 1271 | 1271 | 12.63 | |||
9 | A2" | 709 | 709 | 61.22 | |||
10 | E' | 3571 | 3571 | 0.19 | |||
10 | E' | 3571 | 3571 | 0.19 | |||
11 | E' | 3420 | 3420 | 0.83 | |||
11 | E' | 3420 | 3420 | 0.83 | |||
12 | E' | 1642 | 1642 | 0.20 | |||
12 | E' | 1642 | 1642 | 0.20 | |||
13 | E' | 1294 | 1294 | 0.29 | |||
13 | E' | 1294 | 1294 | 0.29 | |||
14 | E' | 1157 | 1157 | 3.42 | |||
14 | E' | 1157 | 1157 | 3.42 | |||
15 | E' | 553 | 553 | 0.18 | |||
15 | E' | 553 | 553 | 0.18 | |||
16 | E" | 1250 | 1250 | 0.00 | |||
16 | E" | 1250 | 1250 | 0.00 | |||
17 | E" | 1201 | 1201 | 0.00 | |||
17 | E" | 1201 | 1201 | 0.00 | |||
18 | E" | 843 | 843 | 0.00 | |||
18 | E" | 843 | 843 | 0.00 |
A | B | C |
---|---|---|
0.27270 | 0.27270 | 0.19135 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.303 | 0.000 |
C2 | 0.000 | 0.000 | 0.860 |
C3 | 1.128 | -0.652 | 0.000 |
C4 | -1.128 | -0.652 | 0.000 |
C5 | 0.000 | 0.000 | -0.860 |
H6 | 0.922 | 1.900 | 0.000 |
H7 | -0.922 | 1.900 | 0.000 |
H8 | 1.185 | -1.749 | 0.000 |
H9 | 2.107 | -0.152 | 0.000 |
H10 | -2.107 | -0.152 | 0.000 |
H11 | -1.185 | -1.749 | 0.000 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5615 | 2.2569 | 2.2569 | 1.5615 | 1.0985 | 1.0985 | 3.2735 | 2.5602 | 2.5602 | 3.2735 | C2 | 1.5615 | 1.5615 | 1.5615 | 1.7209 | 2.2807 | 2.2807 | 2.2807 | 2.2807 | 2.2807 | 2.2807 | C3 | 2.2569 | 1.5615 | 2.2569 | 1.5615 | 2.5602 | 3.2735 | 1.0985 | 1.0985 | 3.2735 | 2.5602 | C4 | 2.2569 | 1.5615 | 2.2569 | 1.5615 | 3.2735 | 2.5602 | 2.5602 | 3.2735 | 1.0985 | 1.0985 | C5 | 1.5615 | 1.7209 | 1.5615 | 1.5615 | 2.2807 | 2.2807 | 2.2807 | 2.2807 | 2.2807 | 2.2807 | H6 | 1.0985 | 2.2807 | 2.5602 | 3.2735 | 2.2807 | 1.8439 | 3.6584 | 2.3695 | 3.6584 | 4.2134 | H7 | 1.0985 | 2.2807 | 3.2735 | 2.5602 | 2.2807 | 1.8439 | 4.2134 | 3.6584 | 2.3695 | 3.6584 | H8 | 3.2735 | 2.2807 | 1.0985 | 2.5602 | 2.2807 | 3.6584 | 4.2134 | 1.8439 | 3.6584 | 2.3695 | H9 | 2.5602 | 2.2807 | 1.0985 | 3.2735 | 2.2807 | 2.3695 | 3.6584 | 1.8439 | 4.2134 | 3.6584 | H10 | 2.5602 | 2.2807 | 3.2735 | 1.0985 | 2.2807 | 3.6584 | 2.3695 | 3.6584 | 4.2134 | 1.8439 | H11 | 3.2735 | 2.2807 | 2.5602 | 1.0985 | 2.2807 | 4.2134 | 3.6584 | 2.3695 | 3.6584 | 1.8439 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 92.552 | C1 | C2 | C4 | 92.552 | |
C1 | C2 | C5 | 56.561 | C1 | C5 | C2 | 56.561 | |
C1 | C5 | C3 | 92.552 | C1 | C5 | C4 | 92.552 | |
C2 | C1 | C5 | 66.877 | C2 | C1 | H6 | 116.984 | |
C2 | C1 | H7 | 116.984 | C2 | C3 | C5 | 66.877 | |
C2 | C3 | H8 | 116.984 | C2 | C3 | H9 | 116.984 | |
C2 | C4 | C5 | 66.877 | C2 | C4 | H10 | 116.984 | |
C2 | C4 | H11 | 116.984 | C3 | C2 | C4 | 92.552 | |
C3 | C2 | C5 | 56.561 | C3 | C5 | C4 | 92.552 | |
C4 | C2 | C5 | 56.561 | C5 | C1 | H6 | 116.984 | |
C5 | C1 | H7 | 116.984 | C5 | C3 | H8 | 116.984 | |
C5 | C3 | H9 | 116.984 | C5 | C4 | H10 | 116.984 | |
C5 | C4 | H11 | 116.984 | H6 | C1 | H7 | 114.122 | |
H8 | C3 | H9 | 114.122 | H10 | C4 | H11 | 114.122 |