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 | -268.139794 |
Energy at 298.15K | -268.145203 |
HF Energy | -267.533822 |
Nuclear repulsion energy | 191.004428 |
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' | 3218 | 3088 | 20.54 | |||
2 | A' | 3153 | 3025 | 7.38 | |||
3 | A' | 3133 | 3006 | 3.76 | |||
4 | A' | 3121 | 2995 | 18.16 | |||
5 | A' | 3099 | 2973 | 10.48 | |||
6 | A' | 2968 | 2848 | 77.44 | |||
7 | A' | 1741 | 1670 | 41.95 | |||
8 | A' | 1710 | 1640 | 52.57 | |||
9 | A' | 1658 | 1590 | 0.95 | |||
10 | A' | 1496 | 1436 | 2.44 | |||
11 | A' | 1441 | 1383 | 0.75 | |||
12 | A' | 1363 | 1307 | 0.95 | |||
13 | A' | 1349 | 1294 | 1.74 | |||
14 | A' | 1308 | 1255 | 0.36 | |||
15 | A' | 1218 | 1168 | 12.30 | |||
16 | A' | 1131 | 1086 | 52.39 | |||
17 | A' | 980 | 941 | 1.79 | |||
18 | A' | 607 | 583 | 12.02 | |||
19 | A' | 435 | 418 | 0.90 | |||
20 | A' | 386 | 370 | 5.45 | |||
21 | A' | 153 | 147 | 6.22 | |||
22 | A" | 1012 | 971 | 57.53 | |||
23 | A" | 984 | 944 | 2.07 | |||
24 | A" | 967 | 928 | 9.44 | |||
25 | A" | 935 | 898 | 39.59 | |||
26 | A" | 834 | 800 | 5.15 | |||
27 | A" | 628 | 603 | 2.46 | |||
28 | A" | 257 | 246 | 8.46 | |||
29 | A" | 182 | 174 | 2.53 | |||
30 | A" | 89 | 85 | 4.35 |
A | B | C |
---|---|---|
0.94339 | 0.04345 | 0.04154 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.168 | -1.575 | 0.000 |
O2 | -1.153 | -2.824 | 0.000 |
C3 | 0.059 | -0.743 | 0.000 |
C4 | 0.000 | 0.615 | 0.000 |
C5 | 1.180 | 1.501 | 0.000 |
C6 | 1.102 | 2.856 | 0.000 |
H7 | -2.134 | -1.029 | 0.000 |
H8 | 1.014 | -1.279 | 0.000 |
H9 | -0.983 | 1.108 | 0.000 |
H10 | 2.162 | 1.013 | 0.000 |
H11 | 0.141 | 3.379 | 0.000 |
H12 | 1.994 | 3.486 | 0.000 |
C1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2497 | 1.4820 | 2.4815 | 3.8695 | 4.9782 | 1.1094 | 2.2019 | 2.6891 | 4.2172 | 5.1238 | 5.9669 | O2 | 1.2497 | 2.4081 | 3.6272 | 4.9144 | 6.1114 | 2.0457 | 2.6615 | 3.9360 | 5.0709 | 6.3369 | 7.0511 | C3 | 1.4820 | 2.4081 | 1.3593 | 2.5088 | 3.7473 | 2.2114 | 1.0951 | 2.1242 | 2.7400 | 4.1233 | 4.6506 | C4 | 2.4815 | 3.6272 | 1.3593 | 1.4756 | 2.4974 | 2.6938 | 2.1481 | 1.0995 | 2.1982 | 2.7680 | 3.4952 | C5 | 3.8695 | 4.9144 | 2.5088 | 1.4756 | 1.3569 | 4.1694 | 2.7851 | 2.1978 | 1.0968 | 2.1463 | 2.1450 | C6 | 4.9782 | 6.1114 | 3.7473 | 2.4974 | 1.3569 | 5.0562 | 4.1358 | 2.7204 | 2.1259 | 1.0945 | 1.0916 | H7 | 1.1094 | 2.0457 | 2.2114 | 2.6938 | 4.1694 | 5.0562 | 3.1579 | 2.4276 | 4.7566 | 4.9606 | 6.1173 | H8 | 2.2019 | 2.6615 | 1.0951 | 2.1481 | 2.7851 | 4.1358 | 3.1579 | 3.1120 | 2.5635 | 4.7394 | 4.8645 | H9 | 2.6891 | 3.9360 | 2.1242 | 1.0995 | 2.1978 | 2.7204 | 2.4276 | 3.1120 | 3.1459 | 2.5338 | 3.8093 | H10 | 4.2172 | 5.0709 | 2.7400 | 2.1982 | 1.0968 | 2.1259 | 4.7566 | 2.5635 | 3.1459 | 3.1119 | 2.4785 | H11 | 5.1238 | 6.3369 | 4.1233 | 2.7680 | 2.1463 | 1.0945 | 4.9606 | 4.7394 | 2.5338 | 3.1119 | 1.8558 | H12 | 5.9669 | 7.0511 | 4.6506 | 3.4952 | 2.1450 | 1.0916 | 6.1173 | 4.8645 | 3.8093 | 2.4785 | 1.8558 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C4 | 121.647 | C1 | C3 | H8 | 116.590 | |
O2 | C1 | C3 | 123.438 | O2 | C1 | H7 | 120.140 | |
C3 | C1 | H7 | 116.422 | C3 | C4 | C5 | 124.445 | |
C3 | C4 | H9 | 119.135 | C4 | C3 | H8 | 121.764 | |
C4 | C5 | C6 | 123.638 | C4 | C5 | H10 | 116.650 | |
C5 | C4 | H9 | 116.420 | C5 | C6 | H11 | 121.849 | |
C5 | C6 | H12 | 121.964 | C6 | C5 | H10 | 119.712 | |
H11 | C6 | H12 | 116.187 |