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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -211.733631 |
Energy at 298.15K | -211.745027 |
HF Energy | -211.119627 |
Nuclear repulsion energy | 188.268724 |
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' | 3612 | 3336 | 0.37 | |||
2 | A' | 3265 | 3016 | 46.73 | |||
3 | A' | 3232 | 2986 | 24.47 | |||
4 | A' | 3202 | 2958 | 33.53 | |||
5 | A' | 3183 | 2941 | 24.04 | |||
6 | A' | 3113 | 2875 | 86.01 | |||
7 | A' | 1769 | 1634 | 30.28 | |||
8 | A' | 1608 | 1485 | 3.96 | |||
9 | A' | 1575 | 1455 | 2.23 | |||
10 | A' | 1483 | 1370 | 24.67 | |||
11 | A' | 1387 | 1282 | 4.07 | |||
12 | A' | 1315 | 1214 | 2.47 | |||
13 | A' | 1240 | 1146 | 11.86 | |||
14 | A' | 1154 | 1066 | 7.90 | |||
15 | A' | 1026 | 948 | 12.09 | |||
16 | A' | 956 | 883 | 75.84 | |||
17 | A' | 942 | 870 | 32.11 | |||
18 | A' | 880 | 813 | 33.53 | |||
19 | A' | 710 | 656 | 0.98 | |||
20 | A' | 426 | 394 | 5.13 | |||
21 | A' | 186 | 172 | 1.85 | |||
22 | A" | 3700 | 3417 | 0.20 | |||
23 | A" | 3236 | 2989 | 12.20 | |||
24 | A" | 3179 | 2936 | 63.21 | |||
25 | A" | 1571 | 1451 | 1.43 | |||
26 | A" | 1439 | 1329 | 0.32 | |||
27 | A" | 1359 | 1255 | 0.87 | |||
28 | A" | 1342 | 1240 | 0.25 | |||
29 | A" | 1297 | 1198 | 0.38 | |||
30 | A" | 1237 | 1142 | 0.57 | |||
31 | A" | 1093 | 1009 | 0.21 | |||
32 | A" | 1003 | 926 | 0.55 | |||
33 | A" | 981 | 906 | 2.50 | |||
34 | A" | 820 | 757 | 0.76 | |||
35 | A" | 410 | 378 | 12.42 | |||
36 | A" | 306 | 283 | 36.77 |
A | B | C |
---|---|---|
0.27981 | 0.16057 | 0.13411 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.442 | 0.817 | 0.000 |
H2 | -1.774 | 1.323 | 0.811 |
H3 | -1.774 | 1.323 | -0.811 |
C4 | 0.518 | -0.205 | -1.072 |
H5 | -0.115 | -0.341 | -1.947 |
H6 | 1.527 | 0.044 | -1.398 |
C7 | 0.518 | -0.205 | 1.072 |
H8 | -0.115 | -0.341 | 1.947 |
H9 | 1.527 | 0.044 | 1.398 |
C10 | 0.013 | 0.780 | 0.000 |
H11 | 0.478 | 1.771 | 0.000 |
C12 | 0.518 | -1.313 | 0.000 |
H13 | 1.351 | -2.014 | 0.000 |
H14 | -0.415 | -1.868 | 0.000 |
N1 | H2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | C12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0117 | 1.0117 | 2.4571 | 2.6261 | 3.3718 | 2.4571 | 2.6261 | 3.3718 | 1.4560 | 2.1441 | 2.8953 | 3.9770 | 2.8752 | H2 | 1.0117 | 1.6221 | 3.3368 | 3.6236 | 4.1729 | 2.7672 | 2.6101 | 3.5887 | 2.0367 | 2.4355 | 3.5863 | 4.6428 | 3.5619 | H3 | 1.0117 | 1.6221 | 2.7672 | 2.6101 | 3.5887 | 3.3368 | 3.6236 | 4.1729 | 2.0367 | 2.4355 | 3.5863 | 4.6428 | 3.5619 | C4 | 2.4571 | 3.3368 | 2.7672 | 1.0887 | 1.0893 | 2.1436 | 3.0878 | 2.6792 | 1.5406 | 2.2487 | 1.5416 | 2.2612 | 2.1876 | H5 | 2.6261 | 3.6236 | 2.6101 | 1.0887 | 1.7736 | 3.0878 | 3.8949 | 3.7460 | 2.2502 | 2.9332 | 2.2669 | 2.9562 | 2.4934 | H6 | 3.3718 | 4.1729 | 3.5887 | 1.0893 | 1.7736 | 2.6792 | 3.7460 | 2.7952 | 2.1878 | 2.4571 | 2.1940 | 2.4938 | 3.0632 | C7 | 2.4571 | 2.7672 | 3.3368 | 2.1436 | 3.0878 | 2.6792 | 1.0887 | 1.0893 | 1.5406 | 2.2487 | 1.5416 | 2.2612 | 2.1876 | H8 | 2.6261 | 2.6101 | 3.6236 | 3.0878 | 3.8949 | 3.7460 | 1.0887 | 1.7736 | 2.2502 | 2.9332 | 2.2669 | 2.9562 | 2.4934 | H9 | 3.3718 | 3.5887 | 4.1729 | 2.6792 | 3.7460 | 2.7952 | 1.0893 | 1.7736 | 2.1878 | 2.4571 | 2.1940 | 2.4938 | 3.0632 | C10 | 1.4560 | 2.0367 | 2.0367 | 1.5406 | 2.2502 | 2.1878 | 1.5406 | 2.2502 | 2.1878 | 1.0952 | 2.1528 | 3.0971 | 2.6823 | H11 | 2.1441 | 2.4355 | 2.4355 | 2.2487 | 2.9332 | 2.4571 | 2.2487 | 2.9332 | 2.4571 | 1.0952 | 3.0848 | 3.8844 | 3.7475 | C12 | 2.8953 | 3.5863 | 3.5863 | 1.5416 | 2.2669 | 2.1940 | 1.5416 | 2.2669 | 2.1940 | 2.1528 | 3.0848 | 1.0881 | 1.0860 | H13 | 3.9770 | 4.6428 | 4.6428 | 2.2612 | 2.9562 | 2.4938 | 2.2612 | 2.9562 | 2.4938 | 3.0971 | 3.8844 | 1.0881 | 1.7720 | H14 | 2.8752 | 3.5619 | 3.5619 | 2.1876 | 2.4934 | 3.0632 | 2.1876 | 2.4934 | 3.0632 | 2.6823 | 3.7475 | 1.0860 | 1.7720 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C10 | C4 | 110.132 | N1 | C10 | C7 | 110.132 | |
N1 | C10 | H11 | 113.623 | H2 | N1 | H3 | 106.590 | |
H2 | N1 | C10 | 109.938 | H3 | N1 | C10 | 109.938 | |
C4 | C10 | C7 | 88.169 | C4 | C10 | H11 | 116.087 | |
C4 | C12 | C7 | 88.095 | C4 | C12 | H13 | 117.568 | |
C4 | C12 | H14 | 111.549 | H5 | C4 | H6 | 109.039 | |
H5 | C4 | C10 | 116.655 | H5 | C4 | C12 | 118.025 | |
H6 | C4 | C10 | 111.434 | H6 | C4 | C12 | 111.859 | |
C7 | C10 | H11 | 116.087 | C7 | C12 | H13 | 117.568 | |
C7 | C12 | H14 | 111.549 | H8 | C7 | H9 | 109.039 | |
H8 | C7 | C10 | 116.655 | H8 | C7 | C12 | 118.025 | |
H9 | C7 | C10 | 111.434 | H9 | C7 | C12 | 111.859 | |
C10 | C4 | C12 | 88.611 | C10 | C7 | C12 | 88.611 | |
H13 | C12 | H14 | 109.186 |
Electronic state