Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -192.558877 |
Energy at 298.15K | -192.565930 |
HF Energy | -191.927661 |
Nuclear repulsion energy | 124.432547 |
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 | 3861 | 3627 | 34.55 | |||
2 | A | 3343 | 3140 | 7.09 | |||
3 | A | 3329 | 3126 | 2.20 | |||
4 | A | 3239 | 3042 | 5.45 | |||
5 | A | 3229 | 3032 | 10.60 | |||
6 | A | 3222 | 3026 | 21.57 | |||
7 | A | 1559 | 1464 | 14.10 | |||
8 | A | 1503 | 1412 | 1.70 | |||
9 | A | 1443 | 1355 | 18.31 | |||
10 | A | 1306 | 1226 | 31.16 | |||
11 | A | 1259 | 1182 | 75.68 | |||
12 | A | 1230 | 1155 | 0.48 | |||
13 | A | 1213 | 1140 | 11.18 | |||
14 | A | 1167 | 1096 | 1.58 | |||
15 | A | 1105 | 1038 | 3.95 | |||
16 | A | 1092 | 1026 | 24.42 | |||
17 | A | 1017 | 955 | 13.91 | |||
18 | A | 966 | 907 | 29.02 | |||
19 | A | 867 | 815 | 11.85 | |||
20 | A | 844 | 793 | 9.21 | |||
21 | A | 780 | 732 | 4.97 | |||
22 | A | 419 | 393 | 21.47 | |||
23 | A | 415 | 390 | 4.44 | |||
24 | A | 333 | 313 | 128.54 |
A | B | C |
---|---|---|
0.55997 | 0.23095 | 0.19929 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.230 | -0.013 | 0.486 |
C2 | 0.905 | -0.742 | -0.139 |
C3 | 0.885 | 0.772 | -0.138 |
O4 | -1.460 | -0.111 | -0.195 |
H5 | -0.307 | -0.020 | 1.567 |
H6 | 1.609 | -1.252 | 0.502 |
H7 | 0.691 | -1.230 | -1.077 |
H8 | 1.571 | 1.300 | 0.508 |
H9 | 0.670 | 1.254 | -1.080 |
H10 | -1.913 | 0.739 | -0.115 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4869 | 1.4997 | 1.4100 | 1.0837 | 2.2168 | 2.1851 | 2.2286 | 2.2065 | 1.9384 | C2 | 1.4869 | 1.5142 | 2.4488 | 2.2136 | 1.0794 | 1.0794 | 2.2432 | 2.2195 | 3.1832 | C3 | 1.4997 | 1.5142 | 2.5069 | 2.2264 | 2.2423 | 2.2201 | 1.0801 | 1.0800 | 2.7980 | O4 | 1.4100 | 2.4488 | 2.5069 | 2.1085 | 3.3474 | 2.5803 | 3.4168 | 2.6805 | 0.9661 | H5 | 1.0837 | 2.2136 | 2.2264 | 2.1085 | 2.5136 | 3.0746 | 2.5279 | 3.0963 | 2.4462 | H6 | 2.2168 | 1.0794 | 2.2423 | 3.3474 | 2.5136 | 1.8269 | 2.5519 | 3.1085 | 4.0914 | H7 | 2.1851 | 1.0794 | 2.2201 | 2.5803 | 3.0746 | 1.8269 | 3.1130 | 2.4843 | 3.4031 | H8 | 2.2286 | 2.2432 | 1.0801 | 3.4168 | 2.5279 | 2.5519 | 3.1130 | 1.8267 | 3.5828 | H9 | 2.2065 | 2.2195 | 1.0800 | 2.6805 | 3.0963 | 3.1085 | 2.4843 | 1.8267 | 2.8048 | H10 | 1.9384 | 3.1832 | 2.7980 | 0.9661 | 2.4462 | 4.0914 | 3.4031 | 3.5828 | 2.8048 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 59.957 | C1 | C2 | H6 | 118.638 | |
C1 | C2 | H7 | 115.835 | C1 | C3 | C2 | 59.117 | |
C1 | C3 | H8 | 118.599 | C1 | C3 | H9 | 116.655 | |
C1 | O4 | H10 | 107.865 | C2 | C1 | C3 | 60.926 | |
C2 | C1 | O4 | 115.388 | C2 | C1 | H5 | 118.038 | |
C2 | C3 | H8 | 118.736 | C2 | C3 | H9 | 116.650 | |
C3 | C1 | O4 | 118.950 | C3 | C1 | H5 | 118.139 | |
C3 | C2 | H6 | 118.704 | C3 | C2 | H7 | 116.741 | |
O4 | C1 | H5 | 114.822 | H6 | C2 | H7 | 115.611 | |
H8 | C3 | H9 | 115.486 |