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 | -192.846651 |
Energy at 298.15K | -192.853047 |
HF Energy | -192.020854 |
Nuclear repulsion energy | 119.047264 |
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' | 3191 | 3009 | 13.14 | |||
2 | A' | 3100 | 2922 | 14.51 | |||
3 | A' | 3068 | 2892 | 19.91 | |||
4 | A' | 2959 | 2790 | 111.35 | |||
5 | A' | 1781 | 1679 | 118.88 | |||
6 | A' | 1523 | 1436 | 7.51 | |||
7 | A' | 1468 | 1384 | 16.72 | |||
8 | A' | 1436 | 1353 | 12.77 | |||
9 | A' | 1419 | 1337 | 1.46 | |||
10 | A' | 1381 | 1302 | 9.82 | |||
11 | A' | 1132 | 1067 | 11.28 | |||
12 | A' | 1016 | 958 | 0.92 | |||
13 | A' | 884 | 833 | 21.05 | |||
14 | A' | 675 | 636 | 5.79 | |||
15 | A' | 261 | 246 | 8.16 | |||
16 | A" | 3191 | 3009 | 13.10 | |||
17 | A" | 3109 | 2930 | 5.03 | |||
18 | A" | 1517 | 1430 | 7.82 | |||
19 | A" | 1292 | 1218 | 0.26 | |||
20 | A" | 1153 | 1087 | 0.73 | |||
21 | A" | 908 | 856 | 1.08 | |||
22 | A" | 675 | 636 | 3.28 | |||
23 | A" | 244 | 230 | 0.38 | |||
24 | A" | 147 | 139 | 2.99 |
A | B | C |
---|---|---|
0.55920 | 0.19978 | 0.15550 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.440 | 0.446 | 0.000 |
C2 | 0.000 | 0.914 | 0.000 |
C3 | -0.993 | -0.208 | 0.000 |
O4 | -0.699 | -1.382 | 0.000 |
H5 | 2.120 | 1.293 | 0.000 |
H6 | 1.646 | -0.163 | 0.875 |
H7 | 1.646 | -0.163 | -0.875 |
H8 | -0.226 | 1.539 | 0.868 |
H9 | -0.226 | 1.539 | -0.868 |
H10 | -2.055 | 0.098 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5136 | 2.5189 | 2.8131 | 1.0863 | 1.0863 | 1.0863 | 2.1726 | 2.1726 | 3.5117 | C2 | 1.5136 | 1.4978 | 2.3992 | 2.1535 | 2.1531 | 2.1531 | 1.0931 | 1.0931 | 2.2106 | C3 | 2.5189 | 1.4978 | 1.2100 | 3.4558 | 2.7809 | 2.7809 | 2.0960 | 2.0960 | 1.1052 | O4 | 2.8131 | 2.3992 | 1.2100 | 3.8857 | 2.7839 | 2.7839 | 3.0833 | 3.0833 | 2.0073 | H5 | 1.0863 | 2.1535 | 3.4558 | 3.8857 | 1.7638 | 1.7638 | 2.5129 | 2.5129 | 4.3423 | H6 | 1.0863 | 2.1531 | 2.7809 | 2.7839 | 1.7638 | 1.7504 | 2.5302 | 3.0723 | 3.8122 | H7 | 1.0863 | 2.1531 | 2.7809 | 2.7839 | 1.7638 | 1.7504 | 3.0723 | 2.5302 | 3.8122 | H8 | 2.1726 | 1.0931 | 2.0960 | 3.0833 | 2.5129 | 2.5302 | 3.0723 | 1.7353 | 2.4848 | H9 | 2.1726 | 1.0931 | 2.0960 | 3.0833 | 2.5129 | 3.0723 | 2.5302 | 1.7353 | 2.4848 | H10 | 3.5117 | 2.2106 | 1.1052 | 2.0073 | 4.3423 | 3.8122 | 3.8122 | 2.4848 | 2.4848 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 113.533 | C1 | C2 | H8 | 111.902 | |
C1 | C2 | H9 | 111.902 | C2 | C1 | H5 | 110.778 | |
C2 | C1 | H6 | 110.745 | C2 | C1 | H7 | 110.745 | |
C2 | C3 | O4 | 124.410 | C2 | C3 | H10 | 115.436 | |
C3 | C2 | H8 | 106.950 | C3 | C2 | H9 | 106.950 | |
O4 | C3 | H10 | 120.153 | H5 | C1 | H6 | 108.556 | |
H5 | C1 | H7 | 108.556 | H6 | C1 | H7 | 107.352 | |
H8 | C2 | H9 | 105.074 |