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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -191.254341 |
Energy at 298.15K | -191.261280 |
HF Energy | -190.829448 |
Nuclear repulsion energy | 122.186936 |
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 | 3454 | 3320 | 0.71 | |||
2 | A | 3255 | 3128 | 9.81 | |||
3 | A | 3238 | 3112 | 2.01 | |||
4 | A | 3161 | 3038 | 3.98 | |||
5 | A | 3150 | 3027 | 9.02 | |||
6 | A | 3131 | 3009 | 31.40 | |||
7 | A | 1534 | 1475 | 4.58 | |||
8 | A | 1512 | 1454 | 3.79 | |||
9 | A | 1450 | 1393 | 2.53 | |||
10 | A | 1324 | 1272 | 67.95 | |||
11 | A | 1224 | 1176 | 0.57 | |||
12 | A | 1193 | 1147 | 6.78 | |||
13 | A | 1179 | 1133 | 6.08 | |||
14 | A | 1164 | 1119 | 41.60 | |||
15 | A | 1131 | 1087 | 3.21 | |||
16 | A | 1111 | 1068 | 19.95 | |||
17 | A | 951 | 914 | 7.38 | |||
18 | A | 918 | 882 | 21.94 | |||
19 | A | 833 | 801 | 9.44 | |||
20 | A | 810 | 778 | 2.90 | |||
21 | A | 757 | 728 | 5.57 | |||
22 | A | 395 | 380 | 27.28 | |||
23 | A | 374 | 360 | 12.39 | |||
24 | A | 341 | 328 | 120.30 |
A | B | C |
---|---|---|
0.53939 | 0.22249 | 0.19221 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.230 | -0.005 | 0.505 |
C2 | 0.916 | -0.761 | -0.139 |
C3 | 0.908 | 0.784 | -0.149 |
O4 | -1.488 | -0.113 | -0.202 |
H5 | -0.288 | 0.000 | 1.593 |
H6 | 1.628 | -1.277 | 0.500 |
H7 | 0.669 | -1.251 | -1.076 |
H8 | 1.609 | 1.310 | 0.494 |
H9 | 0.680 | 1.259 | -1.099 |
H10 | -1.960 | 0.756 | -0.097 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5167 | 1.5316 | 1.4465 | 1.0902 | 2.2512 | 2.2048 | 2.2609 | 2.2359 | 1.9836 | C2 | 1.5167 | 1.5450 | 2.4905 | 2.2430 | 1.0861 | 1.0859 | 2.2741 | 2.2491 | 3.2524 | C3 | 1.5316 | 1.5450 | 2.5587 | 2.2540 | 2.2765 | 2.2484 | 1.0866 | 1.0866 | 2.8691 | O4 | 1.4465 | 2.4905 | 2.5587 | 2.1623 | 3.3988 | 2.5909 | 3.4778 | 2.7178 | 0.9947 | H5 | 1.0902 | 2.2430 | 2.2540 | 2.1623 | 2.5488 | 3.1000 | 2.5539 | 3.1259 | 2.4950 | H6 | 2.2512 | 1.0861 | 2.2765 | 3.3988 | 2.5488 | 1.8447 | 2.5869 | 3.1435 | 4.1666 | H7 | 2.2048 | 1.0859 | 2.2484 | 2.5909 | 3.1000 | 1.8447 | 3.1473 | 2.5095 | 3.4499 | H8 | 2.2609 | 2.2741 | 1.0866 | 3.4778 | 2.5539 | 2.5869 | 3.1473 | 1.8442 | 3.6594 | H9 | 2.2359 | 2.2491 | 1.0866 | 2.7178 | 3.1259 | 3.1435 | 2.5095 | 1.8442 | 2.8687 | H10 | 1.9836 | 3.2524 | 2.8691 | 0.9947 | 2.4950 | 4.1666 | 3.4499 | 3.6594 | 2.8687 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 60.024 | C1 | C2 | H6 | 118.821 | |
C1 | C2 | H7 | 114.800 | C1 | C3 | C2 | 59.071 | |
C1 | C3 | H8 | 118.443 | C1 | C3 | H9 | 116.266 | |
C1 | O4 | H10 | 107.236 | C2 | C1 | C3 | 60.905 | |
C2 | C1 | O4 | 114.364 | C2 | C1 | H5 | 117.802 | |
C2 | C3 | H8 | 118.533 | C2 | C3 | H9 | 116.358 | |
C3 | C1 | O4 | 118.420 | C3 | C1 | H5 | 117.584 | |
C3 | C2 | H6 | 118.779 | C3 | C2 | H7 | 116.351 | |
O4 | C1 | H5 | 116.248 | H6 | C2 | H7 | 116.279 | |
H8 | C3 | H9 | 116.127 |