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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -192.521896 |
Energy at 298.15K | -192.528308 |
HF Energy | -191.930825 |
Nuclear repulsion energy | 120.169853 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3806 | 3573 | 24.60 | |||
2 | A' | 3316 | 3112 | 8.88 | |||
3 | A' | 3219 | 3022 | 4.30 | |||
4 | A' | 3211 | 3014 | 13.85 | |||
5 | A' | 3110 | 2919 | 12.43 | |||
6 | A' | 1799 | 1689 | 109.11 | |||
7 | A' | 1554 | 1458 | 7.46 | |||
8 | A' | 1510 | 1417 | 0.94 | |||
9 | A' | 1472 | 1381 | 37.12 | |||
10 | A' | 1419 | 1332 | 6.53 | |||
11 | A' | 1260 | 1183 | 162.35 | |||
12 | A' | 1059 | 994 | 24.83 | |||
13 | A' | 1007 | 945 | 10.45 | |||
14 | A' | 890 | 835 | 7.42 | |||
15 | A' | 488 | 458 | 19.44 | |||
16 | A' | 413 | 387 | 1.70 | |||
17 | A" | 3180 | 2984 | 12.57 | |||
18 | A" | 1532 | 1438 | 7.46 | |||
19 | A" | 1109 | 1041 | 0.88 | |||
20 | A" | 795 | 746 | 72.37 | |||
21 | A" | 742 | 697 | 5.87 | |||
22 | A" | 499 | 468 | 0.98 | |||
23 | A" | 429 | 403 | 131.37 | |||
24 | A" | 184 | 172 | 1.47 |
A | B | C |
---|---|---|
0.33583 | 0.30225 | 0.16394 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.939 | -1.068 | 0.000 |
C2 | 0.000 | 0.098 | 0.000 |
C3 | 0.359 | 1.385 | 0.000 |
O4 | -1.305 | -0.335 | 0.000 |
H5 | 1.977 | -0.731 | 0.000 |
H6 | 0.763 | -1.690 | 0.883 |
H7 | 0.763 | -1.690 | -0.883 |
H8 | 1.404 | 1.667 | 0.000 |
H9 | -0.371 | 2.190 | 0.000 |
H10 | -1.887 | 0.441 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4976 | 2.5214 | 2.3604 | 1.0916 | 1.0945 | 1.0945 | 2.7749 | 3.5115 | 3.2035 | C2 | 1.4976 | 1.3364 | 1.3747 | 2.1438 | 2.1357 | 2.1357 | 2.1055 | 2.1240 | 1.9178 | C3 | 2.5214 | 1.3364 | 2.3934 | 2.6638 | 3.2256 | 3.2256 | 1.0822 | 1.0864 | 2.4369 | O4 | 2.3604 | 1.3747 | 2.3934 | 3.3054 | 2.6252 | 2.6252 | 3.3684 | 2.6915 | 0.9698 | H5 | 1.0916 | 2.1438 | 2.6638 | 3.3054 | 1.7819 | 1.7819 | 2.4656 | 3.7474 | 4.0377 | H6 | 1.0945 | 2.1357 | 3.2256 | 2.6252 | 1.7819 | 1.7661 | 3.5307 | 4.1377 | 3.5132 | H7 | 1.0945 | 2.1357 | 3.2256 | 2.6252 | 1.7819 | 1.7661 | 3.5307 | 4.1377 | 3.5132 | H8 | 2.7749 | 2.1055 | 1.0822 | 3.3684 | 2.4656 | 3.5307 | 3.5307 | 1.8506 | 3.5122 | H9 | 3.5115 | 2.1240 | 1.0864 | 2.6915 | 3.7474 | 4.1377 | 4.1377 | 1.8506 | 2.3144 | H10 | 3.2035 | 1.9178 | 2.4369 | 0.9698 | 4.0377 | 3.5132 | 3.5132 | 3.5122 | 2.3144 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 125.579 | C1 | C2 | O4 | 110.458 | |
C2 | C1 | H5 | 110.817 | C2 | C1 | H6 | 109.994 | |
C2 | C1 | H7 | 109.994 | C2 | C3 | H8 | 120.687 | |
C2 | C3 | H9 | 122.154 | C2 | O4 | H10 | 108.535 | |
C3 | C2 | O4 | 123.963 | H5 | C1 | H6 | 109.198 | |
H5 | C1 | H7 | 109.198 | H6 | C1 | H7 | 107.573 | |
H8 | C3 | H9 | 117.159 |