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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 | -194.346394 |
| Energy at 298.15K | -194.355357 |
| HF Energy | -193.897410 |
| Nuclear repulsion energy | 169.213605 |
| 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' | 3233 | 3093 | 28.43 | |||
| 2 | A' | 3138 | 3002 | 52.38 | |||
| 3 | A' | 3099 | 2965 | 40.56 | |||
| 4 | A' | 3078 | 2945 | 23.28 | |||
| 5 | A' | 3050 | 2918 | 16.46 | |||
| 6 | A' | 1661 | 1590 | 0.67 | |||
| 7 | A' | 1581 | 1513 | 1.19 | |||
| 8 | A' | 1562 | 1495 | 0.89 | |||
| 9 | A' | 1368 | 1309 | 0.83 | |||
| 10 | A' | 1269 | 1214 | 1.33 | |||
| 11 | A' | 1174 | 1123 | 0.05 | |||
| 12 | A' | 1118 | 1069 | 5.75 | |||
| 13 | A' | 990 | 947 | 1.02 | |||
| 14 | A' | 908 | 869 | 0.45 | |||
| 15 | A' | 842 | 806 | 0.22 | |||
| 16 | A' | 727 | 695 | 29.67 | |||
| 17 | A' | 644 | 616 | 18.43 | |||
| 18 | A' | 120 | 115 | 0.16 | |||
| 19 | A" | 3202 | 3064 | 8.67 | |||
| 20 | A" | 3098 | 2964 | 13.75 | |||
| 21 | A" | 3051 | 2919 | 61.70 | |||
| 22 | A" | 1572 | 1505 | 1.04 | |||
| 23 | A" | 1412 | 1351 | 0.87 | |||
| 24 | A" | 1373 | 1314 | 0.80 | |||
| 25 | A" | 1354 | 1296 | 1.79 | |||
| 26 | A" | 1256 | 1202 | 0.05 | |||
| 27 | A" | 1191 | 1140 | 0.62 | |||
| 28 | A" | 1064 | 1018 | 0.43 | |||
| 29 | A" | 967 | 925 | 0.52 | |||
| 30 | A" | 933 | 892 | 2.32 | |||
| 31 | A" | 918 | 878 | 3.85 | |||
| 32 | A" | 791 | 757 | 0.21 | |||
| 33 | A" | 391 | 374 | 0.03 |
| A | B | C |
|---|---|---|
| 0.23848 | 0.23498 | 0.12789 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.234 | -1.225 | 0.000 |
| C2 | -0.061 | -0.327 | 1.254 |
| C3 | -0.061 | -0.327 | -1.254 |
| C4 | -0.061 | 1.088 | 0.677 |
| C5 | -0.061 | 1.088 | -0.677 |
| H6 | 1.294 | -1.518 | 0.000 |
| H7 | -0.366 | -2.145 | 0.000 |
| H8 | -1.039 | -0.570 | 1.703 |
| H9 | -1.039 | -0.570 | -1.703 |
| H10 | -0.090 | 1.978 | 1.305 |
| H11 | -0.090 | 1.978 | -1.305 |
| H12 | 0.695 | -0.463 | -2.041 |
| H13 | 0.695 | -0.463 | 2.041 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5702 | 1.5702 | 2.4279 | 2.4279 | 1.0995 | 1.0983 | 2.2248 | 2.2248 | 3.4736 | 3.4736 | 2.2270 | 2.2270 | C2 | 1.5702 | 2.5081 | 1.5281 | 2.3943 | 2.1971 | 2.2291 | 1.1029 | 3.1238 | 2.3059 | 3.4443 | 3.3839 | 1.1003 | C3 | 1.5702 | 2.5081 | 2.3943 | 1.5281 | 2.1971 | 2.2291 | 3.1238 | 1.1029 | 3.4443 | 2.3059 | 1.1003 | 3.3839 | C4 | 2.4279 | 1.5281 | 2.3943 | 1.3547 | 3.0144 | 3.3169 | 2.1808 | 3.0610 | 1.0895 | 2.1731 | 3.2203 | 2.1998 | C5 | 2.4279 | 2.3943 | 1.5281 | 1.3547 | 3.0144 | 3.3169 | 3.0610 | 2.1808 | 2.1731 | 1.0895 | 2.1998 | 3.2203 | H6 | 1.0995 | 2.1971 | 2.1971 | 3.0144 | 3.0144 | 1.7738 | 3.0399 | 3.0399 | 3.9802 | 3.9802 | 2.3746 | 2.3746 | H7 | 1.0983 | 2.2291 | 2.2291 | 3.3169 | 3.3169 | 1.7738 | 2.4153 | 2.4153 | 4.3331 | 4.3331 | 2.8496 | 2.8496 | H8 | 2.2248 | 1.1029 | 3.1238 | 2.1808 | 3.0610 | 3.0399 | 2.4153 | 3.4057 | 2.7476 | 4.0544 | 4.1278 | 1.7701 | H9 | 2.2248 | 3.1238 | 1.1029 | 3.0610 | 2.1808 | 3.0399 | 2.4153 | 3.4057 | 4.0544 | 2.7476 | 1.7701 | 4.1278 | H10 | 3.4736 | 2.3059 | 3.4443 | 1.0895 | 2.1731 | 3.9802 | 4.3331 | 2.7476 | 4.0544 | 2.6099 | 4.2161 | 2.6682 | H11 | 3.4736 | 3.4443 | 2.3059 | 2.1731 | 1.0895 | 3.9802 | 4.3331 | 4.0544 | 2.7476 | 2.6099 | 2.6682 | 4.2161 | H12 | 2.2270 | 3.3839 | 1.1003 | 3.2203 | 2.1998 | 2.3746 | 2.8496 | 4.1278 | 1.7701 | 4.2161 | 2.6682 | 4.0829 | H13 | 2.2270 | 1.1003 | 3.3839 | 2.1998 | 3.2203 | 2.3746 | 2.8496 | 1.7701 | 4.1278 | 2.6682 | 4.2161 | 4.0829 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 103.176 | C1 | C2 | H8 | 111.472 | |
| C1 | C2 | H13 | 111.802 | C1 | C3 | C5 | 103.176 | |
| C1 | C3 | H9 | 111.472 | C1 | C3 | H12 | 111.802 | |
| C2 | C1 | C3 | 106.001 | C2 | C1 | H6 | 109.507 | |
| C2 | C1 | H7 | 112.089 | C2 | C4 | C5 | 112.173 | |
| C2 | C4 | H10 | 122.623 | C3 | C1 | H6 | 109.507 | |
| C3 | C1 | H7 | 112.089 | C3 | C5 | C4 | 112.173 | |
| C3 | C5 | H11 | 122.623 | C4 | C2 | H8 | 110.939 | |
| C4 | C2 | H13 | 112.622 | C4 | C5 | H11 | 125.176 | |
| C5 | C3 | H9 | 110.939 | C5 | C3 | H12 | 112.622 | |
| C5 | C4 | H10 | 125.176 | H6 | C1 | H7 | 107.626 | |
| H8 | C2 | H13 | 106.920 | H9 | C3 | H12 | 106.920 |
Electronic state