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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -194.877170 |
| Energy at 298.15K | -194.886192 |
| HF Energy | -194.043160 |
| Nuclear repulsion energy | 171.979700 |
| 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' | 3245 | 3081 | 16.86 | |||
| 2 | A' | 3160 | 3000 | 31.35 | |||
| 3 | A' | 3127 | 2969 | 25.41 | |||
| 4 | A' | 3094 | 2938 | 19.52 | |||
| 5 | A' | 3058 | 2904 | 22.87 | |||
| 6 | A' | 1657 | 1573 | 1.63 | |||
| 7 | A' | 1514 | 1437 | 1.59 | |||
| 8 | A' | 1489 | 1414 | 2.52 | |||
| 9 | A' | 1329 | 1262 | 1.06 | |||
| 10 | A' | 1244 | 1181 | 1.40 | |||
| 11 | A' | 1127 | 1070 | 0.15 | |||
| 12 | A' | 1074 | 1020 | 6.96 | |||
| 13 | A' | 992 | 942 | 1.31 | |||
| 14 | A' | 929 | 882 | 0.59 | |||
| 15 | A' | 841 | 799 | 0.55 | |||
| 16 | A' | 717 | 681 | 35.77 | |||
| 17 | A' | 590 | 560 | 7.94 | |||
| 18 | A' | 181 | 172 | 0.13 | |||
| 19 | A" | 3219 | 3056 | 4.22 | |||
| 20 | A" | 3126 | 2968 | 20.73 | |||
| 21 | A" | 3062 | 2907 | 42.40 | |||
| 22 | A" | 1496 | 1420 | 2.22 | |||
| 23 | A" | 1384 | 1314 | 2.00 | |||
| 24 | A" | 1332 | 1265 | 0.59 | |||
| 25 | A" | 1307 | 1241 | 1.35 | |||
| 26 | A" | 1222 | 1160 | 0.01 | |||
| 27 | A" | 1153 | 1095 | 1.79 | |||
| 28 | A" | 1053 | 1000 | 1.57 | |||
| 29 | A" | 965 | 917 | 0.08 | |||
| 30 | A" | 934 | 887 | 8.15 | |||
| 31 | A" | 899 | 853 | 1.32 | |||
| 32 | A" | 776 | 737 | 0.21 | |||
| 33 | A" | 395 | 375 | 0.07 |
| A | B | C |
|---|---|---|
| 0.24600 | 0.24320 | 0.13352 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.329 | -1.176 | 0.000 |
| C2 | -0.085 | -0.336 | 1.222 |
| C3 | -0.085 | -0.336 | -1.222 |
| C4 | -0.085 | 1.065 | 0.669 |
| C5 | -0.085 | 1.065 | -0.669 |
| H6 | 1.414 | -1.282 | 0.000 |
| H7 | -0.105 | -2.173 | 0.000 |
| H8 | -1.086 | -0.603 | 1.573 |
| H9 | -1.086 | -0.603 | -1.573 |
| H10 | -0.132 | 1.951 | 1.285 |
| H11 | -0.132 | 1.951 | -1.285 |
| H12 | 0.592 | -0.465 | -2.066 |
| H13 | 0.592 | -0.465 | 2.066 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5397 | 1.5397 | 2.3747 | 2.3747 | 1.0899 | 1.0880 | 2.1922 | 2.1922 | 3.4125 | 3.4125 | 2.2007 | 2.2007 | C2 | 1.5397 | 2.4448 | 1.5063 | 2.3537 | 2.1529 | 2.2067 | 1.0939 | 2.9811 | 2.2890 | 3.3948 | 3.3600 | 1.0895 | C3 | 1.5397 | 2.4448 | 2.3537 | 1.5063 | 2.1529 | 2.2067 | 2.9811 | 1.0939 | 3.3948 | 2.2890 | 1.0895 | 3.3600 | C4 | 2.3747 | 1.5063 | 2.3537 | 1.3378 | 2.8636 | 3.3065 | 2.1449 | 2.9680 | 1.0810 | 2.1466 | 3.2063 | 2.1798 | C5 | 2.3747 | 2.3537 | 1.5063 | 1.3378 | 2.8636 | 3.3065 | 2.9680 | 2.1449 | 2.1466 | 1.0810 | 2.1798 | 3.2063 | H6 | 1.0899 | 2.1529 | 2.1529 | 2.8636 | 2.8636 | 1.7614 | 3.0309 | 3.0309 | 3.8076 | 3.8076 | 2.3688 | 2.3688 | H7 | 1.0880 | 2.2067 | 2.2067 | 3.3065 | 3.3065 | 1.7614 | 2.4296 | 2.4296 | 4.3205 | 4.3205 | 2.7700 | 2.7700 | H8 | 2.1922 | 1.0939 | 2.9811 | 2.1449 | 2.9680 | 3.0309 | 2.4296 | 3.1455 | 2.7416 | 3.9501 | 4.0098 | 1.7550 | H9 | 2.1922 | 2.9811 | 1.0939 | 2.9680 | 2.1449 | 3.0309 | 2.4296 | 3.1455 | 3.9501 | 2.7416 | 1.7550 | 4.0098 | H10 | 3.4125 | 2.2890 | 3.3948 | 1.0810 | 2.1466 | 3.8076 | 4.3205 | 2.7416 | 3.9501 | 2.5708 | 4.1951 | 2.6411 | H11 | 3.4125 | 3.3948 | 2.2890 | 2.1466 | 1.0810 | 3.8076 | 4.3205 | 3.9501 | 2.7416 | 2.5708 | 2.6411 | 4.1951 | H12 | 2.2007 | 3.3600 | 1.0895 | 3.2063 | 2.1798 | 2.3688 | 2.7700 | 4.0098 | 1.7550 | 4.1951 | 2.6411 | 4.1323 | H13 | 2.2007 | 1.0895 | 3.3600 | 2.1798 | 3.2063 | 2.3688 | 2.7700 | 1.7550 | 4.0098 | 2.6411 | 4.1951 | 4.1323 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 102.441 | C1 | C2 | H8 | 111.568 | |
| C1 | C2 | H13 | 112.525 | C1 | C3 | C5 | 102.441 | |
| C1 | C3 | H9 | 111.568 | C1 | C3 | H12 | 112.525 | |
| C2 | C1 | C3 | 105.106 | C2 | C1 | H6 | 108.706 | |
| C2 | C1 | H7 | 113.113 | C2 | C4 | C5 | 111.558 | |
| C2 | C4 | H10 | 123.598 | C3 | C1 | H6 | 108.706 | |
| C3 | C1 | H7 | 113.113 | C3 | C5 | C4 | 111.558 | |
| C3 | C5 | H11 | 123.598 | C4 | C2 | H8 | 110.141 | |
| C4 | C2 | H13 | 113.248 | C4 | C5 | H11 | 124.769 | |
| C5 | C3 | H9 | 110.141 | C5 | C3 | H12 | 113.248 | |
| C5 | C4 | H10 | 124.769 | H6 | C1 | H7 | 107.954 | |
| H8 | C2 | H13 | 106.980 | H9 | C3 | H12 | 106.980 |
Electronic state