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 | -268.193265 |
Energy at 298.15K | -268.204216 |
Nuclear repulsion energy | 248.635612 |
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' | 3374 | 3121 | 3.33 | |||
2 | A' | 3372 | 3120 | 1.84 | |||
3 | A' | 3244 | 3001 | 27.43 | |||
4 | A' | 3206 | 2966 | 2.93 | |||
5 | A' | 3205 | 2965 | 3.89 | |||
6 | A' | 3143 | 2908 | 0.04 | |||
7 | A' | 1643 | 1520 | 2.37 | |||
8 | A' | 1636 | 1514 | 1.34 | |||
9 | A' | 1626 | 1504 | 0.00 | |||
10 | A' | 1531 | 1416 | 0.04 | |||
11 | A' | 1515 | 1402 | 0.34 | |||
12 | A' | 1414 | 1308 | 0.87 | |||
13 | A' | 1339 | 1238 | 7.02 | |||
14 | A' | 1304 | 1207 | 11.42 | |||
15 | A' | 1104 | 1022 | 0.88 | |||
16 | A' | 1046 | 968 | 1.46 | |||
17 | A' | 1016 | 940 | 1.58 | |||
18 | A' | 964 | 892 | 0.14 | |||
19 | A' | 941 | 870 | 0.00 | |||
20 | A' | 872 | 807 | 0.25 | |||
21 | A' | 633 | 586 | 0.09 | |||
22 | A' | 397 | 368 | 0.07 | |||
23 | A' | 336 | 310 | 0.16 | |||
24 | A' | 52 | 48 | 2.60 | |||
25 | A" | 3367 | 3115 | 4.68 | |||
26 | A" | 3365 | 3114 | 0.00 | |||
27 | A" | 3241 | 2999 | 0.00 | |||
28 | A" | 3134 | 2899 | 33.67 | |||
29 | A" | 1645 | 1522 | 5.69 | |||
30 | A" | 1634 | 1512 | 0.00 | |||
31 | A" | 1604 | 1484 | 3.87 | |||
32 | A" | 1315 | 1217 | 6.39 | |||
33 | A" | 1272 | 1177 | 1.44 | |||
34 | A" | 1138 | 1053 | 0.00 | |||
35 | A" | 1095 | 1013 | 0.00 | |||
36 | A" | 1069 | 989 | 19.09 | |||
37 | A" | 955 | 883 | 0.00 | |||
38 | A" | 935 | 865 | 4.24 | |||
39 | A" | 386 | 357 | 0.01 | |||
40 | A" | 307 | 284 | 0.00 | |||
41 | A" | 217 | 200 | 0.00 | |||
42 | A" | 191 | 177 | 0.00 |
A | B | C |
---|---|---|
0.16235 | 0.09816 | 0.08920 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.297 | -1.295 | 0.000 |
H2 | 1.320 | -1.944 | 0.899 |
H3 | 1.320 | -1.944 | -0.899 |
H4 | 2.205 | -0.660 | 0.000 |
C5 | -1.297 | -1.294 | 0.000 |
H6 | -2.205 | -0.659 | 0.000 |
H7 | -1.321 | -1.943 | -0.899 |
H8 | -1.321 | -1.943 | 0.899 |
C9 | 0.000 | -0.409 | 0.000 |
C10 | 0.000 | 0.762 | 1.079 |
C11 | 0.000 | 0.762 | -1.079 |
H12 | -0.911 | 0.812 | 1.731 |
H13 | -0.911 | 0.812 | -1.731 |
H14 | 0.912 | 0.812 | 1.730 |
H15 | 0.912 | 0.812 | -1.730 |
O16 | 0.000 | 1.836 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | C10 | C11 | H12 | H13 | H14 | H15 | O16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1093 | 1.1093 | 1.1085 | 2.5937 | 3.5591 | 2.8429 | 2.8429 | 1.5706 | 2.6598 | 2.6598 | 3.5087 | 3.5087 | 2.7537 | 2.7537 | 3.3889 | H2 | 1.1093 | 1.7987 | 1.8002 | 2.8428 | 3.8588 | 3.1957 | 2.6415 | 2.2157 | 3.0158 | 3.6024 | 3.6427 | 4.4153 | 2.9077 | 3.8314 | 4.1038 | H3 | 1.1093 | 1.7987 | 1.8002 | 2.8428 | 3.8588 | 2.6415 | 3.1957 | 2.2157 | 3.6024 | 3.0158 | 4.4153 | 3.6427 | 3.8314 | 2.9077 | 4.1038 | H4 | 1.1085 | 1.8002 | 1.8002 | 3.5591 | 4.4102 | 3.8588 | 3.8588 | 2.2193 | 2.8365 | 2.8365 | 3.8567 | 3.8567 | 2.6141 | 2.6141 | 3.3303 | C5 | 2.5937 | 2.8428 | 2.8428 | 3.5591 | 1.1085 | 1.1093 | 1.1093 | 1.5706 | 2.6597 | 2.6597 | 2.7535 | 2.7535 | 3.5088 | 3.5088 | 3.3886 | H6 | 3.5591 | 3.8588 | 3.8588 | 4.4102 | 1.1085 | 1.8002 | 1.8002 | 2.2193 | 2.8364 | 2.8364 | 2.6139 | 2.6139 | 3.8567 | 3.8567 | 3.3298 | H7 | 2.8429 | 3.1957 | 2.6415 | 3.8588 | 1.1093 | 1.8002 | 1.7987 | 2.2158 | 3.6023 | 3.0157 | 3.8313 | 2.9075 | 4.4154 | 3.6429 | 4.1036 | H8 | 2.8429 | 2.6415 | 3.1957 | 3.8588 | 1.1093 | 1.8002 | 1.7987 | 2.2158 | 3.0157 | 3.6023 | 2.9075 | 3.8313 | 3.6429 | 4.4154 | 4.1036 | C9 | 1.5706 | 2.2157 | 2.2157 | 2.2193 | 1.5706 | 2.2193 | 2.2158 | 2.2158 | 1.5918 | 1.5918 | 2.3057 | 2.3057 | 2.3058 | 2.3058 | 2.2448 | C10 | 2.6598 | 3.0158 | 3.6024 | 2.8365 | 2.6597 | 2.8364 | 3.6023 | 3.0157 | 1.5918 | 2.1585 | 1.1215 | 2.9544 | 1.1215 | 2.9543 | 1.5230 | C11 | 2.6598 | 3.6024 | 3.0158 | 2.8365 | 2.6597 | 2.8364 | 3.0157 | 3.6023 | 1.5918 | 2.1585 | 2.9544 | 1.1215 | 2.9543 | 1.1215 | 1.5230 | H12 | 3.5087 | 3.6427 | 4.4153 | 3.8567 | 2.7535 | 2.6139 | 3.8313 | 2.9075 | 2.3057 | 1.1215 | 2.9544 | 3.4611 | 1.8232 | 3.9119 | 2.2077 | H13 | 3.5087 | 4.4153 | 3.6427 | 3.8567 | 2.7535 | 2.6139 | 2.9075 | 3.8313 | 2.3057 | 2.9544 | 1.1215 | 3.4611 | 3.9119 | 1.8232 | 2.2077 | H14 | 2.7537 | 2.9077 | 3.8314 | 2.6141 | 3.5088 | 3.8567 | 4.4154 | 3.6429 | 2.3058 | 1.1215 | 2.9543 | 1.8232 | 3.9119 | 3.4610 | 2.2077 | H15 | 2.7537 | 3.8314 | 2.9077 | 2.6141 | 3.5088 | 3.8567 | 3.6429 | 4.4154 | 2.3058 | 2.9543 | 1.1215 | 3.9119 | 1.8232 | 3.4610 | 2.2077 | O16 | 3.3889 | 4.1038 | 4.1038 | 3.3303 | 3.3886 | 3.3298 | 4.1036 | 4.1036 | 2.2448 | 1.5230 | 1.5230 | 2.2077 | 2.2077 | 2.2077 | 2.2077 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C9 | C5 | 111.316 | C1 | C9 | C10 | 114.503 | |
C1 | C9 | C11 | 114.503 | H2 | C1 | H3 | 108.327 | |
H2 | C1 | H4 | 108.526 | H2 | C1 | C9 | 110.356 | |
H3 | C1 | H4 | 108.526 | H3 | C1 | C9 | 110.356 | |
H4 | C1 | C9 | 110.681 | C5 | C9 | C10 | 114.495 | |
C5 | C9 | C11 | 114.495 | H6 | C5 | H7 | 108.527 | |
H6 | C5 | H8 | 108.527 | H6 | C5 | C9 | 110.679 | |
H7 | C5 | H8 | 108.327 | H7 | C5 | C9 | 110.357 | |
H8 | C5 | C9 | 110.357 | C9 | C10 | H12 | 115.280 | |
C9 | C10 | H14 | 115.282 | C9 | C10 | O16 | 92.192 | |
C9 | C11 | H13 | 115.280 | C9 | C11 | H15 | 115.282 | |
C9 | C11 | O16 | 92.192 | C10 | C9 | C11 | 85.373 | |
C10 | O16 | C11 | 90.243 | H12 | C10 | H14 | 108.749 | |
H12 | C10 | O16 | 112.302 | H13 | C11 | H15 | 108.749 | |
H13 | C11 | O16 | 112.302 | H14 | C10 | O16 | 112.302 | |
H15 | C11 | O16 | 112.302 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.214 | |||
2 | H | 0.073 | |||
3 | H | 0.073 | |||
4 | H | 0.074 | |||
5 | C | -0.214 | |||
6 | H | 0.074 | |||
7 | H | 0.073 | |||
8 | H | 0.073 | |||
9 | C | 0.020 | |||
10 | C | -0.061 | |||
11 | C | -0.061 | |||
12 | H | 0.066 | |||
13 | H | 0.066 | |||
14 | H | 0.066 | |||
15 | H | 0.066 | |||
16 | O | -0.173 |
x | y | z | Total | |
---|---|---|---|---|
-0.000 | -1.533 | 0.000 | 1.533 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 4.254 | 0.000 | 0.000 |
y | 0.000 | 4.450 | 0.000 |
z | 0.000 | 0.000 | 4.979 |
<r2> | 165.573 |
---|---|
(<r2>)1/2 | 12.868 |