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 | -134.773372 |
Energy at 298.15K | -134.781623 |
HF Energy | -134.265747 |
Nuclear repulsion energy | 84.296492 |
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' | 3578 | 3389 | 0.04 | |||
2 | A' | 3175 | 3008 | 38.38 | |||
3 | A' | 3123 | 2958 | 55.51 | |||
4 | A' | 3003 | 2844 | 131.33 | |||
5 | A' | 1560 | 1477 | 3.53 | |||
6 | A' | 1540 | 1459 | 15.43 | |||
7 | A' | 1509 | 1429 | 1.59 | |||
8 | A' | 1302 | 1233 | 1.06 | |||
9 | A' | 1219 | 1154 | 8.91 | |||
10 | A' | 973 | 922 | 2.15 | |||
11 | A' | 835 | 791 | 126.09 | |||
12 | A' | 401 | 380 | 5.22 | |||
13 | A' | 288 | 273 | 3.13 | |||
14 | A" | 3175 | 3007 | 19.22 | |||
15 | A" | 3125 | 2960 | 21.19 | |||
16 | A" | 3001 | 2843 | 45.79 | |||
17 | A" | 1556 | 1474 | 14.09 | |||
18 | A" | 1527 | 1446 | 3.33 | |||
19 | A" | 1516 | 1436 | 6.80 | |||
20 | A" | 1481 | 1402 | 0.00 | |||
21 | A" | 1208 | 1144 | 26.73 | |||
22 | A" | 1124 | 1064 | 0.34 | |||
23 | A" | 1054 | 999 | 9.03 | |||
24 | A" | 237 | 225 | 0.17 |
A | B | C |
---|---|---|
1.14112 | 0.31504 | 0.27713 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.027 | 0.595 | 0.000 |
H2 | -0.802 | 1.176 | 0.000 |
C3 | 0.027 | -0.225 | 1.203 |
C4 | 0.027 | -0.225 | -1.203 |
H5 | -0.797 | -0.956 | 1.246 |
H6 | -0.797 | -0.956 | -1.246 |
H7 | 0.967 | -0.780 | 1.256 |
H8 | 0.967 | -0.780 | -1.256 |
H9 | -0.030 | 0.416 | 2.084 |
H10 | -0.030 | 0.416 | -2.084 |
N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0129 | 1.4556 | 1.4556 | 2.1532 | 2.1532 | 2.0861 | 2.0861 | 2.0925 | 2.0925 | H2 | 1.0129 | 2.0243 | 2.0243 | 2.4692 | 2.4692 | 2.9215 | 2.9215 | 2.3486 | 2.3486 | C3 | 1.4556 | 2.0243 | 2.4055 | 1.1025 | 2.6848 | 1.0926 | 2.6905 | 1.0915 | 3.3493 | C4 | 1.4556 | 2.0243 | 2.4055 | 2.6848 | 1.1025 | 2.6905 | 1.0926 | 3.3493 | 1.0915 | H5 | 2.1532 | 2.4692 | 1.1025 | 2.6848 | 2.4912 | 1.7725 | 3.0663 | 1.7816 | 3.6821 | H6 | 2.1532 | 2.4692 | 2.6848 | 1.1025 | 2.4912 | 3.0663 | 1.7725 | 3.6821 | 1.7816 | H7 | 2.0861 | 2.9215 | 1.0926 | 2.6905 | 1.7725 | 3.0663 | 2.5129 | 1.7639 | 3.6858 | H8 | 2.0861 | 2.9215 | 2.6905 | 1.0926 | 3.0663 | 1.7725 | 2.5129 | 3.6858 | 1.7639 | H9 | 2.0925 | 2.3486 | 1.0915 | 3.3493 | 1.7816 | 3.6821 | 1.7639 | 3.6858 | 4.1681 | H10 | 2.0925 | 2.3486 | 3.3493 | 1.0915 | 3.6821 | 1.7816 | 3.6858 | 1.7639 | 4.1681 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | H5 | 113.929 | N1 | C3 | H7 | 109.071 | |
N1 | C3 | H9 | 109.642 | N1 | C4 | H6 | 113.929 | |
N1 | C4 | H8 | 109.071 | N1 | C4 | H10 | 109.642 | |
H2 | N1 | C3 | 108.852 | H2 | N1 | C4 | 108.852 | |
C3 | N1 | C4 | 111.439 | H5 | C3 | H7 | 107.702 | |
H5 | C3 | H9 | 108.584 | H6 | C4 | H8 | 107.702 | |
H6 | C4 | H10 | 108.584 | H7 | C3 | H9 | 107.723 | |
H8 | C4 | H10 | 107.723 |
Electronic state