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 | -51.748594 |
Energy at 298.15K | -51.755190 |
HF Energy | -51.232022 |
Nuclear repulsion energy | 98.024972 |
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' | 3167 | 3091 | 18.02 | |||
2 | A' | 3138 | 3063 | 11.85 | |||
3 | A' | 3004 | 2932 | 38.56 | |||
4 | A' | 3003 | 2931 | 2.47 | |||
5 | A' | 1627 | 1588 | 141.04 | |||
6 | A' | 1524 | 1488 | 7.27 | |||
7 | A' | 1509 | 1473 | 26.63 | |||
8 | A' | 1477 | 1442 | 9.68 | |||
9 | A' | 1451 | 1416 | 23.36 | |||
10 | A' | 1241 | 1212 | 300.92 | |||
11 | A' | 1191 | 1163 | 10.33 | |||
12 | A' | 1051 | 1026 | 113.83 | |||
13 | A' | 956 | 933 | 23.28 | |||
14 | A' | 776 | 757 | 37.15 | |||
15 | A' | 609 | 595 | 7.94 | |||
16 | A' | 404 | 394 | 4.57 | |||
17 | A' | 263 | 257 | 13.72 | |||
18 | A" | 3124 | 3049 | 31.07 | |||
19 | A" | 3109 | 3034 | 11.69 | |||
20 | A" | 1504 | 1468 | 7.05 | |||
21 | A" | 1497 | 1461 | 11.63 | |||
22 | A" | 1151 | 1123 | 1.91 | |||
23 | A" | 1087 | 1061 | 3.01 | |||
24 | A" | 555 | 542 | 6.81 | |||
25 | A" | 175 | 171 | 12.54 | |||
26 | A" | 128 | 125 | 0.78 | |||
27 | A" | 50 | 48 | 0.82 |
A | B | C |
---|---|---|
0.31640 | 0.12988 | 0.09545 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.131 | 1.560 | 0.000 |
C2 | 0.000 | 0.528 | 0.000 |
O3 | -1.243 | 0.767 | 0.000 |
O4 | 0.519 | -0.790 | 0.000 |
C5 | -0.506 | -1.888 | 0.000 |
H6 | 0.692 | 2.565 | 0.000 |
H7 | 1.761 | 1.420 | 0.891 |
H8 | 1.761 | 1.420 | -0.891 |
H9 | 0.094 | -2.803 | 0.000 |
H10 | -1.132 | -1.811 | 0.900 |
H11 | -1.132 | -1.811 | -0.900 |
C1 | C2 | O3 | O4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5307 | 2.5022 | 2.4284 | 3.8163 | 1.0971 | 1.1002 | 1.1002 | 4.4840 | 4.1581 | 4.1581 | C2 | 1.5307 | 1.2656 | 1.4164 | 2.4682 | 2.1515 | 2.1658 | 2.1658 | 3.3320 | 2.7498 | 2.7498 | O3 | 2.5022 | 1.2656 | 2.3512 | 2.7556 | 2.6408 | 3.2005 | 3.2005 | 3.8123 | 2.7333 | 2.7333 | O4 | 2.4284 | 1.4164 | 2.3512 | 1.5015 | 3.3598 | 2.6874 | 2.6874 | 2.0569 | 2.1390 | 2.1390 | C5 | 3.8163 | 2.4682 | 2.7556 | 1.5015 | 4.6112 | 4.1079 | 4.1079 | 1.0942 | 1.0988 | 1.0988 | H6 | 1.0971 | 2.1515 | 2.6408 | 3.3598 | 4.6112 | 1.8025 | 1.8025 | 5.4011 | 4.8255 | 4.8255 | H7 | 1.1002 | 2.1658 | 3.2005 | 2.6874 | 4.1079 | 1.8025 | 1.7812 | 4.6264 | 4.3368 | 4.6919 | H8 | 1.1002 | 2.1658 | 3.2005 | 2.6874 | 4.1079 | 1.8025 | 1.7812 | 4.6264 | 4.6919 | 4.3368 | H9 | 4.4840 | 3.3320 | 3.8123 | 2.0569 | 1.0942 | 5.4011 | 4.6264 | 4.6264 | 1.8155 | 1.8155 | H10 | 4.1581 | 2.7498 | 2.7333 | 2.1390 | 1.0988 | 4.8255 | 4.3368 | 4.6919 | 1.8155 | 1.8001 | H11 | 4.1581 | 2.7498 | 2.7333 | 2.1390 | 1.0988 | 4.8255 | 4.6919 | 4.3368 | 1.8155 | 1.8001 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.709 | C1 | C2 | O4 | 110.908 | |
C2 | C1 | H6 | 108.793 | C2 | C1 | H7 | 109.736 | |
C2 | C1 | H8 | 109.736 | C2 | O4 | C5 | 115.500 | |
O3 | C2 | O4 | 122.383 | O4 | C5 | H9 | 103.716 | |
O4 | C5 | H10 | 109.717 | O4 | C5 | H11 | 109.717 | |
H6 | C1 | H7 | 110.234 | H6 | C1 | H8 | 110.234 | |
H7 | C1 | H8 | 108.099 | H9 | C5 | H10 | 111.760 | |
H9 | C5 | H11 | 111.760 | H10 | C5 | H11 | 109.990 |
Electronic state