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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 | -173.986454 |
| Energy at 298.15K | -173.997004 |
| HF Energy | -173.336066 |
| Nuclear repulsion energy | 135.756063 |
| 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' | 3520 | 3344 | 0.83 | |||
| 2 | A' | 3172 | 3014 | 46.87 | |||
| 3 | A' | 3156 | 2998 | 40.89 | |||
| 4 | A' | 3069 | 2916 | 5.08 | |||
| 5 | A' | 2996 | 2847 | 69.49 | |||
| 6 | A' | 1647 | 1565 | 33.41 | |||
| 7 | A' | 1530 | 1453 | 7.00 | |||
| 8 | A' | 1515 | 1439 | 4.48 | |||
| 9 | A' | 1432 | 1360 | 19.20 | |||
| 10 | A' | 1399 | 1329 | 13.83 | |||
| 11 | A' | 1229 | 1168 | 4.31 | |||
| 12 | A' | 1182 | 1123 | 15.47 | |||
| 13 | A' | 1025 | 974 | 4.44 | |||
| 14 | A' | 897 | 852 | 117.26 | |||
| 15 | A' | 843 | 801 | 3.00 | |||
| 16 | A' | 478 | 454 | 9.70 | |||
| 17 | A' | 366 | 348 | 0.08 | |||
| 18 | A' | 280 | 266 | 0.20 | |||
| 19 | A" | 3614 | 3434 | 0.00 | |||
| 20 | A" | 3168 | 3010 | 0.20 | |||
| 21 | A" | 3153 | 2996 | 20.15 | |||
| 22 | A" | 3066 | 2913 | 35.54 | |||
| 23 | A" | 1509 | 1434 | 0.04 | |||
| 24 | A" | 1506 | 1431 | 0.50 | |||
| 25 | A" | 1440 | 1368 | 16.52 | |||
| 26 | A" | 1398 | 1328 | 0.76 | |||
| 27 | A" | 1285 | 1221 | 0.21 | |||
| 28 | A" | 1066 | 1013 | 1.27 | |||
| 29 | A" | 980 | 931 | 0.34 | |||
| 30 | A" | 942 | 895 | 0.05 | |||
| 31 | A" | 412 | 391 | 10.04 | |||
| 32 | A" | 295 | 280 | 31.68 | |||
| 33 | A" | 211 | 201 | 8.71 |
| A | B | C |
|---|---|---|
| 0.27989 | 0.26681 | 0.15640 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.295 | 0.222 | 0.000 |
| N2 | -0.921 | 1.044 | 0.000 |
| H3 | 1.216 | 0.830 | 0.000 |
| C4 | 0.295 | -0.638 | 1.259 |
| C5 | 0.295 | -0.638 | -1.259 |
| H6 | -0.910 | 1.656 | -0.812 |
| H7 | -0.910 | 1.656 | 0.812 |
| H8 | -0.607 | -1.258 | 1.277 |
| H9 | -0.607 | -1.258 | -1.277 |
| H10 | 1.176 | -1.286 | 1.289 |
| H11 | 1.176 | -1.286 | -1.289 |
| H12 | 0.301 | -0.014 | 2.159 |
| H13 | 0.301 | -0.014 | -2.159 |
| C1 | N2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4680 | 1.1038 | 1.5245 | 1.5245 | 2.0417 | 2.0417 | 2.1525 | 2.1525 | 2.1708 | 2.1708 | 2.1715 | 2.1715 | N2 | 1.4680 | 2.1480 | 2.4276 | 2.4276 | 1.0167 | 1.0167 | 2.6507 | 2.6507 | 3.3897 | 3.3897 | 2.6967 | 2.6967 | H3 | 1.1038 | 2.1480 | 2.1422 | 2.1422 | 2.4213 | 2.4213 | 3.0516 | 3.0516 | 2.4784 | 2.4784 | 2.4920 | 2.4920 | C4 | 1.5245 | 2.4276 | 2.1422 | 2.5170 | 3.3170 | 2.6299 | 1.0941 | 2.7614 | 1.0941 | 2.7724 | 1.0954 | 3.4737 | C5 | 1.5245 | 2.4276 | 2.1422 | 2.5170 | 2.6299 | 3.3170 | 2.7614 | 1.0941 | 2.7724 | 1.0941 | 3.4737 | 1.0954 | H6 | 2.0417 | 1.0167 | 2.4213 | 3.3170 | 2.6299 | 1.6234 | 3.5977 | 2.9661 | 4.1741 | 3.6384 | 3.6165 | 2.4638 | H7 | 2.0417 | 1.0167 | 2.4213 | 2.6299 | 3.3170 | 1.6234 | 2.9661 | 3.5977 | 3.6384 | 4.1741 | 2.4638 | 3.6165 | H8 | 2.1525 | 2.6507 | 3.0516 | 1.0941 | 2.7614 | 3.5977 | 2.9661 | 2.5540 | 1.7831 | 3.1247 | 1.7741 | 3.7648 | H9 | 2.1525 | 2.6507 | 3.0516 | 2.7614 | 1.0941 | 2.9661 | 3.5977 | 2.5540 | 3.1247 | 1.7831 | 3.7648 | 1.7741 | H10 | 2.1708 | 3.3897 | 2.4784 | 1.0941 | 2.7724 | 4.1741 | 3.6384 | 1.7831 | 3.1247 | 2.5780 | 1.7722 | 3.7777 | H11 | 2.1708 | 3.3897 | 2.4784 | 2.7724 | 1.0941 | 3.6384 | 4.1741 | 3.1247 | 1.7831 | 2.5780 | 3.7777 | 1.7722 | H12 | 2.1715 | 2.6967 | 2.4920 | 1.0954 | 3.4737 | 3.6165 | 2.4638 | 1.7741 | 3.7648 | 1.7722 | 3.7777 | 4.3172 | H13 | 2.1715 | 2.6967 | 2.4920 | 3.4737 | 1.0954 | 2.4638 | 3.6165 | 3.7648 | 1.7741 | 3.7777 | 1.7722 | 4.3172 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.161 | C1 | N2 | H7 | 109.161 | |
| C1 | C4 | H8 | 109.475 | C1 | C4 | H10 | 110.926 | |
| C1 | C4 | H12 | 110.899 | C1 | C5 | H9 | 109.475 | |
| C1 | C5 | H11 | 110.926 | C1 | C5 | H13 | 110.899 | |
| N2 | C1 | H3 | 112.512 | N2 | C1 | C4 | 108.417 | |
| N2 | C1 | C5 | 108.417 | H3 | C1 | C4 | 108.121 | |
| H3 | C1 | C5 | 108.121 | C4 | C1 | C5 | 111.288 | |
| H6 | N2 | H7 | 105.949 | H8 | C4 | H10 | 109.154 | |
| H8 | C4 | H12 | 108.245 | H9 | C5 | H11 | 109.154 | |
| H9 | C5 | H13 | 108.245 | H10 | C4 | H12 | 108.077 | |
| H11 | C5 | H13 | 108.077 |