Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -188.766915 |
Energy at 298.15K | |
HF Energy | -188.123623 |
Nuclear repulsion energy | 117.253899 |
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 | 3642 | 3478 | 0.35 | |||
2 | A | 3548 | 3388 | 0.51 | |||
3 | A | 3161 | 3019 | 0.01 | |||
4 | A | 1799 | 1718 | 1.03 | |||
5 | A | 1727 | 1650 | 34.06 | |||
6 | A | 1360 | 1299 | 0.77 | |||
7 | A | 1316 | 1257 | 0.00 | |||
8 | A | 1069 | 1021 | 4.83 | |||
9 | A | 936 | 894 | 112.66 | |||
10 | A | 901 | 860 | 103.48 | |||
11 | A | 559 | 534 | 0.70 | |||
12 | A | 313 | 299 | 1.04 | |||
13 | A | 244 | 233 | 18.83 | |||
14 | B | 3642 | 3478 | 0.45 | |||
15 | B | 3547 | 3387 | 0.34 | |||
16 | B | 3163 | 3021 | 47.68 | |||
17 | B | 1741 | 1662 | 62.55 | |||
18 | B | 1429 | 1365 | 5.41 | |||
19 | B | 1203 | 1149 | 59.58 | |||
20 | B | 1166 | 1114 | 0.01 | |||
21 | B | 868 | 829 | 410.79 | |||
22 | B | 779 | 744 | 47.82 | |||
23 | B | 336 | 321 | 24.96 | |||
24 | B | 234 | 224 | 108.64 |
A | B | C |
---|---|---|
1.42740 | 0.13175 | 0.12255 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.315 | 0.591 | 0.032 |
C2 | -0.315 | -0.591 | 0.032 |
N3 | -0.315 | 1.858 | -0.109 |
N4 | 0.315 | -1.858 | -0.109 |
H5 | 1.405 | 0.637 | 0.028 |
H6 | -1.405 | -0.637 | 0.028 |
H7 | -1.323 | 1.774 | -0.069 |
H8 | 1.323 | -1.774 | -0.069 |
H9 | -0.014 | 2.502 | 0.612 |
H10 | 0.014 | -2.502 | 0.612 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3397 | 1.4219 | 2.4538 | 1.0911 | 2.1131 | 2.0224 | 2.5731 | 2.0242 | 3.1620 | C2 | 1.3397 | 2.4538 | 1.4219 | 2.1131 | 1.0911 | 2.5731 | 2.0224 | 3.1620 | 2.0242 | N3 | 1.4219 | 2.4538 | 3.7699 | 2.1138 | 2.7265 | 1.0124 | 3.9847 | 1.0124 | 4.4323 | N4 | 2.4538 | 1.4219 | 3.7699 | 2.7265 | 2.1138 | 3.9847 | 1.0124 | 4.4323 | 1.0124 | H5 | 1.0911 | 2.1131 | 2.1138 | 2.7265 | 3.0849 | 2.9568 | 2.4141 | 2.4157 | 3.4828 | H6 | 2.1131 | 1.0911 | 2.7265 | 2.1138 | 3.0849 | 2.4141 | 2.9568 | 3.4828 | 2.4157 | H7 | 2.0224 | 2.5731 | 1.0124 | 3.9847 | 2.9568 | 2.4141 | 4.4257 | 1.6454 | 4.5320 | H8 | 2.5731 | 2.0224 | 3.9847 | 1.0124 | 2.4141 | 2.9568 | 4.4257 | 4.5320 | 1.6454 | H9 | 2.0242 | 3.1620 | 1.0124 | 4.4323 | 2.4157 | 3.4828 | 1.6454 | 4.5320 | 5.0049 | H10 | 3.1620 | 2.0242 | 4.4323 | 1.0124 | 3.4828 | 2.4157 | 4.5320 | 1.6454 | 5.0049 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 125.362 | C1 | C2 | H6 | 120.413 | |
C1 | N3 | H7 | 111.253 | C1 | N3 | H9 | 111.403 | |
C2 | C1 | N3 | 125.362 | C2 | C1 | H5 | 120.413 | |
C2 | N4 | H8 | 111.253 | C2 | N4 | H10 | 111.403 | |
N3 | C1 | H5 | 113.876 | N4 | C2 | H6 | 113.876 | |
H7 | N3 | H9 | 108.709 | H8 | N4 | H10 | 108.709 |