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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -247.521800 |
| Energy at 298.15K | -247.527846 |
| HF Energy | -246.702674 |
| Nuclear repulsion energy | 205.753777 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3287 | 3078 | 4.74 | |||
| 2 | A1 | 3263 | 3056 | 6.94 | |||
| 3 | A1 | 3245 | 3039 | 7.52 | |||
| 4 | A1 | 1662 | 1557 | 14.18 | |||
| 5 | A1 | 1538 | 1440 | 3.71 | |||
| 6 | A1 | 1265 | 1185 | 1.20 | |||
| 7 | A1 | 1111 | 1040 | 3.77 | |||
| 8 | A1 | 1056 | 989 | 3.92 | |||
| 9 | A1 | 1015 | 950 | 7.12 | |||
| 10 | A1 | 610 | 571 | 4.16 | |||
| 11 | A2 | 963 | 902 | 0.00 | |||
| 12 | A2 | 896 | 840 | 0.00 | |||
| 13 | A2 | 376 | 352 | 0.00 | |||
| 14 | B1 | 948 | 888 | 0.18 | |||
| 15 | B1 | 935 | 876 | 0.06 | |||
| 16 | B1 | 738 | 691 | 47.77 | |||
| 17 | B1 | 669 | 627 | 10.49 | |||
| 18 | B1 | 401 | 375 | 3.28 | |||
| 19 | B2 | 3280 | 3072 | 22.45 | |||
| 20 | B2 | 3244 | 3038 | 24.42 | |||
| 21 | B2 | 1653 | 1548 | 2.77 | |||
| 22 | B2 | 1501 | 1406 | 21.79 | |||
| 23 | B2 | 1416 | 1326 | 0.72 | |||
| 24 | B2 | 1402 | 1313 | 0.46 | |||
| 25 | B2 | 1200 | 1124 | 1.01 | |||
| 26 | B2 | 1099 | 1029 | 0.43 | |||
| 27 | B2 | 667 | 624 | 0.51 |
| A | B | C |
|---|---|---|
| 0.20135 | 0.19314 | 0.09858 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 1.426 |
| C2 | 0.000 | 0.000 | -1.388 |
| C3 | 0.000 | 1.145 | 0.721 |
| C4 | 0.000 | -1.145 | 0.721 |
| C5 | 0.000 | 1.197 | -0.674 |
| C6 | 0.000 | -1.197 | -0.674 |
| H7 | 0.000 | 0.000 | -2.470 |
| H8 | 0.000 | 2.059 | 1.304 |
| H9 | 0.000 | -2.059 | 1.304 |
| H10 | 0.000 | 2.152 | -1.182 |
| H11 | 0.000 | -2.152 | -1.182 |
| N1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 2.8139 | 1.3446 | 1.3446 | 2.4172 | 2.4172 | 3.8966 | 2.0625 | 2.0625 | 3.3814 | 3.3814 | C2 | 2.8139 | 2.3991 | 2.3991 | 1.3939 | 1.3939 | 1.0827 | 3.3889 | 3.3889 | 2.1622 | 2.1622 | C3 | 1.3446 | 2.3991 | 2.2894 | 1.3954 | 2.7255 | 3.3902 | 1.0844 | 3.2562 | 2.1529 | 3.8066 | C4 | 1.3446 | 2.3991 | 2.2894 | 2.7255 | 1.3954 | 3.3902 | 3.2562 | 1.0844 | 3.8066 | 2.1529 | C5 | 2.4172 | 1.3939 | 1.3954 | 2.7255 | 2.3942 | 2.1589 | 2.1574 | 3.8096 | 1.0819 | 3.3878 | C6 | 2.4172 | 1.3939 | 2.7255 | 1.3954 | 2.3942 | 2.1589 | 3.8096 | 2.1574 | 3.3878 | 1.0819 | H7 | 3.8966 | 1.0827 | 3.3902 | 3.3902 | 2.1589 | 2.1589 | 4.2994 | 4.2994 | 2.5086 | 2.5086 | H8 | 2.0625 | 3.3889 | 1.0844 | 3.2562 | 2.1574 | 3.8096 | 4.2994 | 4.1177 | 2.4876 | 4.8902 | H9 | 2.0625 | 3.3889 | 3.2562 | 1.0844 | 3.8096 | 2.1574 | 4.2994 | 4.1177 | 4.8902 | 2.4876 | H10 | 3.3814 | 2.1622 | 2.1529 | 3.8066 | 1.0819 | 3.3878 | 2.5086 | 2.4876 | 4.8902 | 4.3047 | H11 | 3.3814 | 2.1622 | 3.8066 | 2.1529 | 3.3878 | 1.0819 | 2.5086 | 4.8902 | 2.4876 | 4.3047 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | C5 | 123.801 | N1 | C3 | H8 | 115.810 | |
| N1 | C4 | C6 | 123.801 | N1 | C4 | H9 | 115.810 | |
| C2 | C5 | C3 | 118.659 | C2 | C5 | H10 | 121.181 | |
| C2 | C6 | C4 | 118.659 | C2 | C6 | H11 | 121.181 | |
| C3 | N1 | C4 | 116.706 | C3 | C5 | H10 | 120.160 | |
| C4 | C6 | H11 | 120.160 | C5 | C2 | C6 | 118.375 | |
| C5 | C2 | H7 | 120.812 | C5 | C3 | H8 | 120.389 | |
| C6 | C2 | H7 | 120.812 | C6 | C4 | H9 | 120.389 |
Electronic state