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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -33.873086 |
| Energy at 298.15K | -33.884651 |
| HF Energy | -33.258381 |
| Nuclear repulsion energy | 104.437769 |
| 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 | 3185 | 3024 | 137.90 | |||
| 2 | A | 3169 | 3009 | 10.42 | |||
| 3 | A | 3169 | 3008 | 21.05 | |||
| 4 | A | 3154 | 2994 | 7.32 | |||
| 5 | A | 3149 | 2990 | 9.50 | |||
| 6 | A | 3109 | 2952 | 34.04 | |||
| 7 | A | 3098 | 2941 | 85.50 | |||
| 8 | A | 3096 | 2939 | 43.33 | |||
| 9 | A | 3090 | 2934 | 14.01 | |||
| 10 | A | 3088 | 2932 | 33.80 | |||
| 11 | A | 1554 | 1475 | 0.09 | |||
| 12 | A | 1529 | 1451 | 3.89 | |||
| 13 | A | 1528 | 1451 | 2.76 | |||
| 14 | A | 1516 | 1439 | 7.13 | |||
| 15 | A | 1511 | 1435 | 0.03 | |||
| 16 | A | 1376 | 1306 | 0.16 | |||
| 17 | A | 1373 | 1304 | 0.01 | |||
| 18 | A | 1368 | 1299 | 0.02 | |||
| 19 | A | 1352 | 1283 | 0.93 | |||
| 20 | A | 1307 | 1241 | 1.11 | |||
| 21 | A | 1289 | 1224 | 0.04 | |||
| 22 | A | 1257 | 1193 | 0.36 | |||
| 23 | A | 1250 | 1186 | 0.48 | |||
| 24 | A | 1212 | 1151 | 0.66 | |||
| 25 | A | 1209 | 1148 | 0.04 | |||
| 26 | A | 1088 | 1033 | 0.04 | |||
| 27 | A | 1067 | 1013 | 0.00 | |||
| 28 | A | 1010 | 959 | 1.48 | |||
| 29 | A | 955 | 906 | 3.97 | |||
| 30 | A | 936 | 888 | 4.22 | |||
| 31 | A | 928 | 881 | 3.25 | |||
| 32 | A | 907 | 861 | 0.41 | |||
| 33 | A | 883 | 839 | 1.66 | |||
| 34 | A | 830 | 788 | 0.83 | |||
| 35 | A | 776 | 737 | 2.72 | |||
| 36 | A | 611 | 580 | 0.21 | |||
| 37 | A | 544 | 516 | 1.35 | |||
| 38 | A | 266 | 252 | 0.00 | |||
| 39 | A | 12 | 12 | 0.00 |
| A | B | C |
|---|---|---|
| 0.21296 | 0.21267 | 0.12326 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.973 | -0.808 | 0.266 |
| C2 | -0.278 | 1.269 | 0.131 |
| C3 | -1.312 | 0.097 | 0.015 |
| C4 | -0.464 | -1.206 | -0.160 |
| C5 | 1.092 | 0.646 | -0.252 |
| H6 | -0.233 | 1.634 | 1.174 |
| H7 | -0.546 | 2.126 | -0.511 |
| H8 | -1.991 | 0.246 | -0.843 |
| H9 | -1.939 | 0.039 | 0.922 |
| H10 | -0.455 | -1.514 | -1.222 |
| H11 | -0.867 | -2.049 | 0.430 |
| H12 | 1.742 | -1.484 | -0.151 |
| H13 | 1.063 | -0.819 | 1.369 |
| H14 | 1.215 | 0.637 | -1.351 |
| H15 | 1.944 | 1.198 | 0.186 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.4280 | 2.4703 | 1.5509 | 1.5473 | 2.8709 | 3.3942 | 3.3354 | 3.1030 | 2.1796 | 2.2258 | 1.1053 | 1.1066 | 2.1817 | 2.2294 | C2 | 2.4280 | 1.5674 | 2.4994 | 1.5531 | 1.1054 | 1.1046 | 2.2209 | 2.2135 | 3.0996 | 3.3829 | 3.4258 | 2.7725 | 2.1974 | 2.2231 | C3 | 2.4703 | 1.5674 | 1.5647 | 2.4802 | 2.2066 | 2.2320 | 1.1044 | 1.1045 | 2.2046 | 2.2303 | 3.4427 | 2.8828 | 2.9233 | 3.4408 | C4 | 1.5509 | 2.4994 | 1.5647 | 2.4206 | 3.1466 | 3.3523 | 2.2151 | 2.2131 | 1.1056 | 1.1048 | 2.2233 | 2.1951 | 2.7633 | 3.4199 | C5 | 1.5473 | 1.5531 | 2.4802 | 2.4206 | 2.1832 | 2.2235 | 3.1646 | 3.3069 | 2.8278 | 3.4005 | 2.2286 | 2.1844 | 1.1065 | 1.1052 | H6 | 2.8709 | 1.1054 | 2.2066 | 3.1466 | 2.1832 | 1.7831 | 3.0143 | 2.3493 | 3.9622 | 3.8104 | 3.9213 | 2.7812 | 3.0774 | 2.4301 | H7 | 3.3942 | 1.1046 | 2.2320 | 3.3523 | 2.2235 | 1.7831 | 2.3949 | 2.8904 | 3.7102 | 4.2920 | 4.2893 | 3.8467 | 2.4553 | 2.7470 | H8 | 3.3354 | 2.2209 | 1.1044 | 2.2151 | 3.1646 | 3.0143 | 2.3949 | 1.7783 | 2.3664 | 2.8545 | 4.1719 | 3.9181 | 3.2698 | 4.1768 | H9 | 3.1030 | 2.2135 | 1.1045 | 2.2131 | 3.3069 | 2.3493 | 2.8904 | 1.7783 | 3.0352 | 2.3976 | 4.1255 | 3.1539 | 3.9343 | 4.1186 | H10 | 2.1796 | 3.0996 | 2.2046 | 1.1056 | 2.8278 | 3.9622 | 3.7102 | 2.3664 | 3.0352 | 1.7849 | 2.4440 | 3.0818 | 2.7258 | 3.8841 | H11 | 2.2258 | 3.3829 | 2.2303 | 1.1048 | 3.4005 | 3.8104 | 4.2920 | 2.8545 | 2.3976 | 1.7849 | 2.7320 | 2.4737 | 3.8369 | 4.3013 | H12 | 1.1053 | 3.4258 | 3.4427 | 2.2233 | 2.2286 | 3.9213 | 4.2893 | 4.1719 | 4.1255 | 2.4440 | 2.7320 | 1.7921 | 2.4930 | 2.7101 | H13 | 1.1066 | 2.7725 | 2.8828 | 2.1951 | 2.1844 | 2.7812 | 3.8467 | 3.9181 | 3.1539 | 3.0818 | 2.4737 | 1.7921 | 3.0888 | 2.4984 | H14 | 2.1817 | 2.1974 | 2.9233 | 2.7633 | 1.1065 | 3.0774 | 2.4553 | 3.2698 | 3.9343 | 2.7258 | 3.8369 | 2.4930 | 3.0888 | 1.7911 | H15 | 2.2294 | 2.2231 | 3.4408 | 3.4199 | 1.1052 | 2.4301 | 2.7470 | 4.1768 | 4.1186 | 3.8841 | 4.3013 | 2.7101 | 2.4984 | 1.7911 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C4 | C3 | 104.907 | C1 | C4 | H10 | 109.108 | |
| C1 | C4 | H11 | 112.803 | C1 | C5 | C2 | 103.097 | |
| C1 | C5 | H14 | 109.477 | C1 | C5 | H15 | 113.336 | |
| C2 | C3 | C4 | 105.880 | C2 | C3 | H8 | 111.270 | |
| C2 | C3 | H9 | 110.686 | C2 | C5 | H14 | 110.294 | |
| C2 | C5 | H15 | 112.409 | C3 | C2 | C5 | 105.275 | |
| C3 | C2 | H6 | 110.096 | C3 | C2 | H7 | 112.144 | |
| C3 | C4 | H10 | 110.106 | C3 | C4 | H11 | 112.185 | |
| C4 | C1 | C5 | 102.758 | C4 | C1 | H12 | 112.569 | |
| C4 | C1 | H13 | 110.258 | C4 | C3 | H8 | 110.996 | |
| C4 | C3 | H9 | 110.833 | C5 | C1 | H12 | 113.263 | |
| C5 | C1 | H13 | 109.675 | C5 | C2 | H6 | 109.263 | |
| C5 | C2 | H7 | 112.472 | H6 | C2 | H7 | 107.576 | |
| H8 | C3 | H9 | 107.230 | H10 | C4 | H11 | 107.703 | |
| H12 | C1 | H13 | 108.237 | H14 | C5 | H15 | 108.157 |