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 | -306.873970 |
Energy at 298.15K | |
HF Energy | -305.941646 |
Nuclear repulsion energy | 243.812782 |
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' | 3224 | 3064 | 5.86 | 60.12 | 0.72 | 0.83 |
2 | A' | 3181 | 3023 | 20.16 | 68.75 | 0.73 | 0.85 |
3 | A' | 3108 | 2953 | 17.41 | 75.06 | 0.11 | 0.20 |
4 | A' | 3101 | 2947 | 1.67 | 126.77 | 0.01 | 0.01 |
5 | A' | 3090 | 2937 | 14.88 | 114.15 | 0.01 | 0.02 |
6 | A' | 1821 | 1731 | 202.29 | 5.43 | 0.39 | 0.56 |
7 | A' | 1561 | 1484 | 6.73 | 1.73 | 0.71 | 0.83 |
8 | A' | 1538 | 1462 | 3.98 | 16.58 | 0.74 | 0.85 |
9 | A' | 1513 | 1437 | 15.30 | 10.60 | 0.71 | 0.83 |
10 | A' | 1464 | 1391 | 7.12 | 3.26 | 0.56 | 0.71 |
11 | A' | 1437 | 1366 | 70.33 | 1.01 | 0.71 | 0.83 |
12 | A' | 1421 | 1350 | 19.40 | 1.81 | 0.75 | 0.86 |
13 | A' | 1297 | 1232 | 416.20 | 0.28 | 0.68 | 0.81 |
14 | A' | 1166 | 1108 | 13.63 | 7.52 | 0.15 | 0.26 |
15 | A' | 1110 | 1055 | 94.18 | 3.07 | 0.72 | 0.84 |
16 | A' | 1033 | 982 | 10.79 | 1.81 | 0.22 | 0.37 |
17 | A' | 968 | 920 | 8.26 | 2.20 | 0.21 | 0.35 |
18 | A' | 883 | 839 | 12.30 | 8.29 | 0.29 | 0.45 |
19 | A' | 650 | 618 | 7.42 | 7.94 | 0.34 | 0.51 |
20 | A' | 436 | 414 | 0.58 | 0.32 | 0.69 | 0.82 |
21 | A' | 378 | 359 | 9.18 | 2.87 | 0.32 | 0.49 |
22 | A' | 201 | 191 | 4.52 | 0.33 | 0.64 | 0.78 |
23 | A" | 3193 | 3034 | 31.48 | 22.43 | 0.75 | 0.86 |
24 | A" | 3187 | 3028 | 4.76 | 54.49 | 0.75 | 0.86 |
25 | A" | 3160 | 3003 | 8.96 | 79.55 | 0.75 | 0.86 |
26 | A" | 1526 | 1450 | 8.88 | 11.90 | 0.75 | 0.86 |
27 | A" | 1513 | 1438 | 11.22 | 10.87 | 0.75 | 0.86 |
28 | A" | 1329 | 1263 | 0.87 | 8.93 | 0.75 | 0.86 |
29 | A" | 1211 | 1151 | 4.21 | 0.90 | 0.75 | 0.86 |
30 | A" | 1083 | 1029 | 5.09 | 0.25 | 0.75 | 0.86 |
31 | A" | 828 | 787 | 0.55 | 0.19 | 0.75 | 0.86 |
32 | A" | 608 | 578 | 4.37 | 1.18 | 0.75 | 0.86 |
33 | A" | 277 | 263 | 1.01 | 0.03 | 0.75 | 0.86 |
34 | A" | 155 | 147 | 4.63 | 0.01 | 0.75 | 0.86 |
35 | A" | 78 | 74 | 0.07 | 0.30 | 0.75 | 0.86 |
36 | A" | 51 | 49 | 0.81 | 0.03 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.28007 | 0.07027 | 0.05800 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.307 | 0.040 | 0.000 |
C2 | -0.906 | -0.515 | 0.000 |
O3 | 0.000 | 0.489 | 0.000 |
O4 | -0.607 | -1.688 | 0.000 |
C5 | 1.375 | 0.056 | 0.000 |
C6 | 2.229 | 1.304 | 0.000 |
H7 | -3.020 | -0.782 | 0.000 |
H8 | -2.457 | 0.667 | 0.881 |
H9 | -2.457 | 0.667 | -0.881 |
H10 | 1.551 | -0.564 | 0.883 |
H11 | 1.551 | -0.564 | -0.883 |
H12 | 3.288 | 1.032 | 0.000 |
H13 | 2.027 | 1.908 | -0.886 |
H14 | 2.027 | 1.908 | 0.886 |
C1 | C2 | O3 | O4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5067 | 2.3502 | 2.4237 | 3.6820 | 4.7090 | 1.0881 | 1.0916 | 1.0916 | 4.0036 | 4.0036 | 5.6817 | 4.8021 | 4.8021 | C2 | 1.5067 | 1.3525 | 1.2102 | 2.3516 | 3.6248 | 2.1309 | 2.1400 | 2.1400 | 2.6115 | 2.6115 | 4.4698 | 3.9067 | 3.9067 | O3 | 2.3502 | 1.3525 | 2.2599 | 1.4417 | 2.3735 | 3.2767 | 2.6164 | 2.6164 | 2.0722 | 2.0722 | 3.3321 | 2.6285 | 2.6285 | O4 | 2.4237 | 1.2102 | 2.2599 | 2.6400 | 4.1226 | 2.5776 | 3.1217 | 3.1217 | 2.5886 | 2.5886 | 4.7501 | 4.5450 | 4.5450 | C5 | 3.6820 | 2.3516 | 1.4417 | 2.6400 | 1.5123 | 4.4744 | 3.9795 | 3.9795 | 1.0929 | 1.0929 | 2.1469 | 2.1545 | 2.1545 | C6 | 4.7090 | 3.6248 | 2.3735 | 4.1226 | 1.5123 | 5.6486 | 4.8109 | 4.8109 | 2.1743 | 2.1743 | 1.0929 | 1.0914 | 1.0914 | H7 | 1.0881 | 2.1309 | 3.2767 | 2.5776 | 4.4744 | 5.6486 | 1.7866 | 1.7866 | 4.6610 | 4.6610 | 6.5632 | 5.7877 | 5.7877 | H8 | 1.0916 | 2.1400 | 2.6164 | 3.1217 | 3.9795 | 4.8109 | 1.7866 | 1.7613 | 4.1934 | 4.5490 | 5.8235 | 4.9772 | 4.6531 | H9 | 1.0916 | 2.1400 | 2.6164 | 3.1217 | 3.9795 | 4.8109 | 1.7866 | 1.7613 | 4.5490 | 4.1934 | 5.8235 | 4.6531 | 4.9772 | H10 | 4.0036 | 2.6115 | 2.0722 | 2.5886 | 1.0929 | 2.1743 | 4.6610 | 4.1934 | 4.5490 | 1.7652 | 2.5178 | 3.0768 | 2.5177 | H11 | 4.0036 | 2.6115 | 2.0722 | 2.5886 | 1.0929 | 2.1743 | 4.6610 | 4.5490 | 4.1934 | 1.7652 | 2.5178 | 2.5177 | 3.0768 | H12 | 5.6817 | 4.4698 | 3.3321 | 4.7501 | 2.1469 | 1.0929 | 6.5632 | 5.8235 | 5.8235 | 2.5178 | 2.5178 | 1.7728 | 1.7728 | H13 | 4.8021 | 3.9067 | 2.6285 | 4.5450 | 2.1545 | 1.0914 | 5.7877 | 4.9772 | 4.6531 | 3.0768 | 2.5177 | 1.7728 | 1.7720 | H14 | 4.8021 | 3.9067 | 2.6285 | 4.5450 | 2.1545 | 1.0914 | 5.7877 | 4.6531 | 4.9772 | 2.5177 | 3.0768 | 1.7728 | 1.7720 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 110.451 | C1 | C2 | O4 | 125.914 | |
C2 | C1 | H7 | 109.349 | C2 | C1 | H8 | 109.864 | |
C2 | C1 | H9 | 109.864 | C2 | O3 | C5 | 114.580 | |
O3 | C2 | O4 | 123.635 | O3 | C5 | C6 | 106.907 | |
O3 | C5 | H10 | 108.915 | O3 | C5 | H11 | 108.915 | |
C5 | C6 | H12 | 109.948 | C5 | C6 | H13 | 110.635 | |
C5 | C6 | H14 | 110.635 | C6 | C5 | H10 | 112.150 | |
C6 | C5 | H11 | 112.150 | H7 | C1 | H8 | 110.097 | |
H7 | C1 | H9 | 110.097 | H8 | C1 | H9 | 107.551 | |
H10 | C5 | H11 | 107.730 | H12 | C6 | H13 | 108.506 | |
H12 | C6 | H14 | 108.506 | H13 | C6 | H14 | 108.547 |