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 | -192.470720 |
Energy at 298.15K | -192.479658 |
HF Energy | -192.034681 |
Nuclear repulsion energy | 131.014008 |
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' | 3123 | 3036 | 22.85 | |||
2 | A' | 3117 | 3030 | 28.93 | |||
3 | A' | 3054 | 2970 | 12.22 | |||
4 | A' | 2996 | 2913 | 54.13 | |||
5 | A' | 2989 | 2906 | 17.15 | |||
6 | A' | 1614 | 1570 | 0.67 | |||
7 | A' | 1594 | 1550 | 6.12 | |||
8 | A' | 1584 | 1540 | 6.53 | |||
9 | A' | 1525 | 1483 | 1.55 | |||
10 | A' | 1476 | 1436 | 9.32 | |||
11 | A' | 1444 | 1404 | 32.13 | |||
12 | A' | 1233 | 1199 | 20.91 | |||
13 | A' | 1133 | 1101 | 5.30 | |||
14 | A' | 1118 | 1087 | 76.38 | |||
15 | A' | 995 | 967 | 4.40 | |||
16 | A' | 844 | 820 | 8.55 | |||
17 | A' | 456 | 443 | 1.40 | |||
18 | A' | 277 | 269 | 4.22 | |||
19 | A" | 3132 | 3045 | 24.89 | |||
20 | A" | 3034 | 2950 | 63.33 | |||
21 | A" | 3016 | 2933 | 50.54 | |||
22 | A" | 1570 | 1527 | 5.43 | |||
23 | A" | 1568 | 1525 | 3.59 | |||
24 | A" | 1337 | 1300 | 0.00 | |||
25 | A" | 1220 | 1186 | 8.60 | |||
26 | A" | 1174 | 1142 | 0.04 | |||
27 | A" | 867 | 843 | 0.56 | |||
28 | A" | 261 | 254 | 3.23 | |||
29 | A" | 212 | 206 | 0.92 | |||
30 | A" | 114 | 110 | 4.63 |
A | B | C |
---|---|---|
0.89114 | 0.13406 | 0.12485 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.359 | 1.262 | 0.000 |
O2 | 0.000 | 0.721 | 0.000 |
C3 | 0.005 | -0.745 | 0.000 |
C4 | -1.473 | -1.175 | 0.000 |
H5 | 1.253 | 2.353 | 0.000 |
H6 | 1.923 | 0.950 | 0.895 |
H7 | 1.923 | 0.950 | -0.895 |
H8 | 0.526 | -1.132 | -0.893 |
H9 | 0.526 | -1.132 | 0.893 |
H10 | -1.559 | -2.270 | 0.000 |
H11 | -1.969 | -0.771 | 0.891 |
H12 | -1.969 | -0.771 | -0.891 |
C1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4627 | 2.4209 | 3.7364 | 1.0955 | 1.1029 | 1.1029 | 2.6874 | 2.6874 | 4.5819 | 4.0001 | 4.0001 | O2 | 1.4627 | 1.4656 | 2.4011 | 2.0572 | 2.1334 | 2.1334 | 2.1229 | 2.1229 | 3.3731 | 2.6259 | 2.6259 | C3 | 2.4209 | 1.4656 | 1.5394 | 3.3392 | 2.7115 | 2.7115 | 1.1038 | 1.1038 | 2.1850 | 2.1656 | 2.1656 | C4 | 3.7364 | 2.4011 | 1.5394 | 4.4582 | 4.1051 | 4.1051 | 2.1899 | 2.1899 | 1.0982 | 1.0967 | 1.0967 | H5 | 1.0955 | 2.0572 | 3.3392 | 4.4582 | 1.7936 | 1.7936 | 3.6697 | 3.6697 | 5.4109 | 4.5747 | 4.5747 | H6 | 1.1029 | 2.1334 | 2.7115 | 4.1051 | 1.7936 | 1.7895 | 3.0790 | 2.5072 | 4.8268 | 4.2554 | 4.6148 | H7 | 1.1029 | 2.1334 | 2.7115 | 4.1051 | 1.7936 | 1.7895 | 2.5072 | 3.0790 | 4.8268 | 4.6148 | 4.2554 | H8 | 2.6874 | 2.1229 | 1.1038 | 2.1899 | 3.6697 | 3.0790 | 2.5072 | 1.7850 | 2.5381 | 3.0880 | 2.5211 | H9 | 2.6874 | 2.1229 | 1.1038 | 2.1899 | 3.6697 | 2.5072 | 3.0790 | 1.7850 | 2.5381 | 2.5211 | 3.0880 | H10 | 4.5819 | 3.3731 | 2.1850 | 1.0982 | 5.4109 | 4.8268 | 4.8268 | 2.5381 | 2.5381 | 1.7911 | 1.7911 | H11 | 4.0001 | 2.6259 | 2.1656 | 1.0967 | 4.5747 | 4.2554 | 4.6148 | 3.0880 | 2.5211 | 1.7911 | 1.7815 | H12 | 4.0001 | 2.6259 | 2.1656 | 1.0967 | 4.5747 | 4.6148 | 4.2554 | 2.5211 | 3.0880 | 1.7911 | 1.7815 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C3 | 111.529 | O2 | C1 | H5 | 106.163 | |
O2 | C1 | H6 | 111.748 | O2 | C1 | H7 | 111.748 | |
O2 | C3 | C4 | 106.050 | O2 | C3 | H8 | 110.638 | |
O2 | C3 | H9 | 110.638 | C3 | C4 | H10 | 110.759 | |
C3 | C4 | H11 | 109.322 | C3 | C4 | H12 | 109.322 | |
C4 | C3 | H8 | 110.812 | C4 | C3 | H9 | 110.812 | |
H5 | C1 | H6 | 109.344 | H5 | C1 | H7 | 109.344 | |
H6 | C1 | H7 | 108.442 | H8 | C3 | H9 | 107.918 | |
H10 | C4 | H11 | 109.388 | H10 | C4 | H12 | 109.388 | |
H11 | C4 | H12 | 108.627 |