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 | -305.693792 |
Energy at 298.15K | |
HF Energy | -304.769195 |
Nuclear repulsion energy | 240.946103 |
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 | 3190 | 3032 | 16.70 | |||
2 | A | 3185 | 3027 | 16.29 | |||
3 | A | 3173 | 3015 | 10.19 | |||
4 | A | 3111 | 2956 | 18.15 | |||
5 | A | 3099 | 2945 | 6.55 | |||
6 | A | 3093 | 2939 | 40.90 | |||
7 | A | 1867 | 1774 | 328.06 | |||
8 | A | 1566 | 1488 | 0.69 | |||
9 | A | 1536 | 1460 | 8.86 | |||
10 | A | 1505 | 1430 | 11.12 | |||
11 | A | 1423 | 1352 | 12.45 | |||
12 | A | 1369 | 1301 | 0.93 | |||
13 | A | 1330 | 1264 | 12.36 | |||
14 | A | 1290 | 1226 | 10.63 | |||
15 | A | 1243 | 1181 | 20.30 | |||
16 | A | 1223 | 1162 | 2.87 | |||
17 | A | 1190 | 1130 | 216.49 | |||
18 | A | 1118 | 1062 | 18.06 | |||
19 | A | 1093 | 1039 | 66.93 | |||
20 | A | 1028 | 977 | 22.60 | |||
21 | A | 965 | 917 | 3.21 | |||
22 | A | 917 | 871 | 11.15 | |||
23 | A | 895 | 850 | 20.24 | |||
24 | A | 821 | 780 | 6.77 | |||
25 | A | 684 | 650 | 4.06 | |||
26 | A | 642 | 610 | 3.21 | |||
27 | A | 533 | 507 | 2.48 | |||
28 | A | 493 | 469 | 3.17 | |||
29 | A | 237 | 225 | 3.05 | |||
30 | A | 155 | 147 | 0.20 |
A | B | C |
---|---|---|
0.24349 | 0.11973 | 0.08586 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.883 | -0.003 | 0.005 |
C2 | -0.035 | 1.199 | 0.189 |
C3 | -1.392 | 0.662 | -0.252 |
C4 | -1.263 | -0.807 | 0.149 |
O5 | 0.122 | -1.137 | -0.055 |
O6 | 2.081 | -0.023 | -0.077 |
H7 | 0.345 | 2.050 | -0.377 |
H8 | -0.030 | 1.468 | 1.251 |
H9 | -1.497 | 0.744 | -1.337 |
H10 | -2.245 | 1.153 | 0.221 |
H11 | -1.853 | -1.493 | -0.458 |
H12 | -1.506 | -0.959 | 1.207 |
C1 | C2 | C3 | C4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5232 | 2.3837 | 2.2965 | 1.3670 | 1.2009 | 2.1562 | 2.1329 | 2.8332 | 3.3413 | 3.1501 | 2.8397 | C2 | 1.5232 | 1.5242 | 2.3527 | 2.3540 | 2.4575 | 1.0900 | 1.0960 | 2.1622 | 2.2106 | 3.3126 | 2.8031 | C3 | 2.3837 | 1.5242 | 1.5286 | 2.3598 | 3.5437 | 2.2264 | 2.1822 | 1.0934 | 1.0917 | 2.2139 | 2.1840 | C4 | 2.2965 | 2.3527 | 1.5286 | 1.4391 | 3.4423 | 3.3205 | 2.8126 | 2.1611 | 2.1931 | 1.0899 | 1.0953 | O5 | 1.3670 | 2.3540 | 2.3598 | 1.4391 | 2.2533 | 3.2109 | 2.9183 | 2.7940 | 3.3050 | 2.0477 | 2.0675 | O6 | 1.2009 | 2.4575 | 3.5437 | 3.4423 | 2.2533 | 2.7202 | 2.9058 | 3.8705 | 4.4923 | 4.2173 | 3.9228 | H7 | 2.1562 | 1.0900 | 2.2264 | 3.3205 | 3.2109 | 2.7202 | 1.7691 | 2.4542 | 2.8050 | 4.1704 | 3.8713 | H8 | 2.1329 | 1.0960 | 2.1822 | 2.8126 | 2.9183 | 2.9058 | 1.7691 | 3.0622 | 2.4628 | 3.8748 | 2.8409 | H9 | 2.8332 | 2.1622 | 1.0934 | 2.1611 | 2.7940 | 3.8705 | 2.4542 | 3.0622 | 1.7754 | 2.4298 | 3.0613 | H10 | 3.3413 | 2.2106 | 1.0917 | 2.1931 | 3.3050 | 4.4923 | 2.8050 | 2.4628 | 1.7754 | 2.7595 | 2.4452 | H11 | 3.1501 | 3.3126 | 2.2139 | 1.0899 | 2.0477 | 4.2173 | 4.1704 | 3.8748 | 2.4298 | 2.7595 | 1.7825 | H12 | 2.8397 | 2.8031 | 2.1840 | 1.0953 | 2.0675 | 3.9228 | 3.8713 | 2.8409 | 3.0613 | 2.4452 | 1.7825 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 102.924 | C1 | C2 | H7 | 110.091 | |
C1 | C2 | H8 | 107.932 | C1 | O5 | C4 | 109.824 | |
C2 | C1 | O5 | 108.954 | C2 | C1 | O6 | 128.493 | |
C2 | C3 | C4 | 100.827 | C2 | C3 | H9 | 110.306 | |
C2 | C3 | H10 | 114.339 | C3 | C2 | H7 | 115.784 | |
C3 | C2 | H8 | 111.747 | C3 | C4 | O5 | 105.305 | |
C3 | C4 | H11 | 114.409 | C3 | C4 | H12 | 111.612 | |
C4 | C3 | H9 | 109.912 | C4 | C3 | H10 | 112.576 | |
O5 | C1 | O6 | 122.552 | O5 | C4 | H11 | 107.331 | |
O5 | C4 | H12 | 108.572 | H7 | C2 | H8 | 108.053 | |
H9 | C3 | H10 | 108.680 | H11 | C4 | H12 | 109.310 |