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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 | -263.103203 |
| Energy at 298.15K | -263.108778 |
| HF Energy | -262.539881 |
| Nuclear repulsion energy | 201.502642 |
| 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 | 3233 | 3114 | 9.41 | |||
| 2 | A1 | 3208 | 3090 | 3.68 | |||
| 3 | A1 | 1552 | 1495 | 5.24 | |||
| 4 | A1 | 1415 | 1363 | 7.65 | |||
| 5 | A1 | 1189 | 1145 | 0.30 | |||
| 6 | A1 | 1140 | 1098 | 0.85 | |||
| 7 | A1 | 1024 | 986 | 4.57 | |||
| 8 | A1 | 853 | 821 | 3.76 | |||
| 9 | A1 | 658 | 634 | 0.98 | |||
| 10 | A2 | 901 | 868 | 0.00 | |||
| 11 | A2 | 847 | 816 | 0.00 | |||
| 12 | A2 | 733 | 706 | 0.00 | |||
| 13 | A2 | 354 | 341 | 0.00 | |||
| 14 | B1 | 884 | 852 | 0.04 | |||
| 15 | B1 | 729 | 702 | 67.04 | |||
| 16 | B1 | 361 | 348 | 10.34 | |||
| 17 | B2 | 3221 | 3102 | 28.35 | |||
| 18 | B2 | 3193 | 3075 | 0.03 | |||
| 19 | B2 | 1529 | 1473 | 6.45 | |||
| 20 | B2 | 1410 | 1358 | 15.42 | |||
| 21 | B2 | 1259 | 1213 | 2.02 | |||
| 22 | B2 | 1074 | 1034 | 0.74 | |||
| 23 | B2 | 1021 | 983 | 0.83 | |||
| 24 | B2 | 614 | 592 | 0.18 |
| A | B | C |
|---|---|---|
| 0.19509 | 0.18788 | 0.09571 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.708 | 1.211 |
| C2 | 0.000 | -0.708 | 1.211 |
| C3 | 0.000 | -1.368 | -0.057 |
| C4 | 0.000 | 1.368 | -0.057 |
| H5 | 0.000 | 1.286 | 2.137 |
| H6 | 0.000 | -1.286 | 2.137 |
| H7 | 0.000 | -2.457 | -0.143 |
| H8 | 0.000 | 2.457 | -0.143 |
| N9 | 0.000 | 0.706 | -1.274 |
| N10 | 0.000 | -0.706 | -1.274 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | N9 | N10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4158 | 2.4322 | 1.4292 | 1.0921 | 2.1986 | 3.4417 | 2.2111 | 2.4841 | 2.8585 | C2 | 1.4158 | 1.4292 | 2.4322 | 2.1986 | 1.0921 | 2.2111 | 3.4417 | 2.8585 | 2.4841 | C3 | 2.4322 | 1.4292 | 2.7358 | 3.4434 | 2.1958 | 1.0921 | 3.8255 | 2.4048 | 1.3847 | C4 | 1.4292 | 2.4322 | 2.7358 | 2.1958 | 3.4434 | 3.8255 | 1.0921 | 1.3847 | 2.4048 | H5 | 1.0921 | 2.1986 | 3.4434 | 2.1958 | 2.5717 | 4.3822 | 2.5629 | 3.4596 | 3.9500 | H6 | 2.1986 | 1.0921 | 2.1958 | 3.4434 | 2.5717 | 2.5629 | 4.3822 | 3.9500 | 3.4596 | H7 | 3.4417 | 2.2111 | 1.0921 | 3.8255 | 4.3822 | 2.5629 | 4.9132 | 3.3592 | 2.0838 | H8 | 2.2111 | 3.4417 | 3.8255 | 1.0921 | 2.5629 | 4.3822 | 4.9132 | 2.0838 | 3.3592 | N9 | 2.4841 | 2.8585 | 2.4048 | 1.3847 | 3.4596 | 3.9500 | 3.3592 | 2.0838 | 1.4129 | N10 | 2.8585 | 2.4841 | 1.3847 | 2.4048 | 3.9500 | 3.4596 | 2.0838 | 3.3592 | 1.4129 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 117.506 | C1 | C2 | H6 | 121.951 | |
| C1 | C4 | H8 | 121.999 | C1 | C4 | N9 | 123.959 | |
| C2 | C1 | C4 | 117.506 | C2 | C1 | H5 | 121.951 | |
| C2 | C3 | H7 | 121.999 | C2 | C3 | N10 | 123.959 | |
| C3 | C2 | H6 | 120.543 | C3 | N10 | N9 | 118.535 | |
| C4 | C1 | H5 | 120.543 | C4 | N9 | N10 | 118.535 | |
| H7 | C3 | N10 | 114.042 | H8 | C4 | N9 | 114.042 |
Electronic state