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 | -173.912661 |
Energy at 298.15K | -173.923184 |
HF Energy | -173.298694 |
Nuclear repulsion energy | 130.681228 |
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' | 3494 | 3328 | 1.02 | |||
2 | A' | 3179 | 3028 | 26.16 | |||
3 | A' | 3079 | 2932 | 31.78 | |||
4 | A' | 3073 | 2927 | 51.09 | |||
5 | A' | 3063 | 2918 | 14.74 | |||
6 | A' | 1658 | 1580 | 16.91 | |||
7 | A' | 1506 | 1434 | 4.36 | |||
8 | A' | 1493 | 1422 | 0.86 | |||
9 | A' | 1481 | 1410 | 0.07 | |||
10 | A' | 1412 | 1345 | 0.30 | |||
11 | A' | 1403 | 1336 | 8.25 | |||
12 | A' | 1321 | 1258 | 12.28 | |||
13 | A' | 1166 | 1111 | 6.12 | |||
14 | A' | 1127 | 1073 | 15.51 | |||
15 | A' | 1073 | 1022 | 0.47 | |||
16 | A' | 958 | 913 | 131.56 | |||
17 | A' | 880 | 838 | 34.55 | |||
18 | A' | 453 | 431 | 2.63 | |||
19 | A' | 265 | 252 | 3.52 | |||
20 | A" | 3588 | 3417 | 0.01 | |||
21 | A" | 3173 | 3022 | 40.42 | |||
22 | A" | 3135 | 2986 | 44.66 | |||
23 | A" | 3110 | 2962 | 1.38 | |||
24 | A" | 1498 | 1427 | 6.90 | |||
25 | A" | 1400 | 1334 | 0.76 | |||
26 | A" | 1325 | 1262 | 0.78 | |||
27 | A" | 1247 | 1188 | 0.01 | |||
28 | A" | 1041 | 992 | 0.14 | |||
29 | A" | 865 | 824 | 1.57 | |||
30 | A" | 753 | 717 | 1.89 | |||
31 | A" | 323 | 308 | 42.44 | |||
32 | A" | 242 | 230 | 3.95 | |||
33 | A" | 140 | 134 | 0.28 |
A | B | C |
---|---|---|
0.81828 | 0.12272 | 0.11561 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.431 | 1.290 | 0.000 |
C2 | 0.000 | 0.747 | 0.000 |
C3 | -0.054 | -0.785 | 0.000 |
N4 | -1.394 | -1.382 | 0.000 |
H5 | 1.448 | 2.392 | 0.000 |
H6 | 1.983 | 0.943 | 0.891 |
H7 | 1.983 | 0.943 | -0.891 |
H8 | -0.546 | 1.124 | 0.886 |
H9 | -0.546 | 1.124 | -0.886 |
H10 | 0.490 | -1.168 | -0.884 |
H11 | 0.490 | -1.168 | 0.884 |
H12 | -1.904 | -1.012 | -0.808 |
H13 | -1.904 | -1.012 | 0.808 |
C1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5302 | 2.5515 | 3.8876 | 1.1022 | 1.1038 | 1.1038 | 2.1725 | 2.1725 | 2.7756 | 2.7756 | 4.1312 | 4.1312 | C2 | 1.5302 | 1.5334 | 2.5445 | 2.1912 | 2.1827 | 2.1827 | 1.1071 | 1.1071 | 2.1649 | 2.1649 | 2.7146 | 2.7146 | C3 | 2.5515 | 1.5334 | 1.4663 | 3.5143 | 2.8164 | 2.8164 | 2.1617 | 2.1617 | 1.1060 | 1.1060 | 2.0309 | 2.0309 | N4 | 3.8876 | 2.5445 | 1.4663 | 4.7238 | 4.1954 | 4.1954 | 2.7899 | 2.7899 | 2.0916 | 2.0916 | 1.0246 | 1.0246 | H5 | 1.1022 | 2.1912 | 3.5143 | 4.7238 | 1.7825 | 1.7825 | 2.5235 | 2.5235 | 3.7904 | 3.7904 | 4.8444 | 4.8444 | H6 | 1.1038 | 2.1827 | 2.8164 | 4.1954 | 1.7825 | 1.7815 | 2.5352 | 3.0960 | 3.1359 | 2.5856 | 4.6705 | 4.3515 | H7 | 1.1038 | 2.1827 | 2.8164 | 4.1954 | 1.7825 | 1.7815 | 3.0960 | 2.5352 | 2.5856 | 3.1359 | 4.3515 | 4.6705 | H8 | 2.1725 | 1.1071 | 2.1617 | 2.7899 | 2.5235 | 2.5352 | 3.0960 | 1.7729 | 3.0753 | 2.5147 | 3.0453 | 2.5319 | H9 | 2.1725 | 1.1071 | 2.1617 | 2.7899 | 2.5235 | 3.0960 | 2.5352 | 1.7729 | 2.5147 | 3.0753 | 2.5319 | 3.0453 | H10 | 2.7756 | 2.1649 | 1.1060 | 2.0916 | 3.7904 | 3.1359 | 2.5856 | 3.0753 | 2.5147 | 1.7676 | 2.4001 | 2.9352 | H11 | 2.7756 | 2.1649 | 1.1060 | 2.0916 | 3.7904 | 2.5856 | 3.1359 | 2.5147 | 3.0753 | 1.7676 | 2.9352 | 2.4001 | H12 | 4.1312 | 2.7146 | 2.0309 | 1.0246 | 4.8444 | 4.6705 | 4.3515 | 3.0453 | 2.5319 | 2.4001 | 2.9352 | 1.6152 | H13 | 4.1312 | 2.7146 | 2.0309 | 1.0246 | 4.8444 | 4.3515 | 4.6705 | 2.5319 | 3.0453 | 2.9352 | 2.4001 | 1.6152 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.791 | C1 | C2 | H8 | 109.890 | |
C1 | C2 | H9 | 109.890 | C2 | C1 | H5 | 111.663 | |
C2 | C1 | H6 | 110.893 | C2 | C1 | H7 | 110.893 | |
C2 | C3 | N4 | 116.030 | C2 | C3 | H10 | 109.145 | |
C2 | C3 | H11 | 109.145 | C3 | C2 | H8 | 108.833 | |
C3 | C2 | H9 | 108.833 | C3 | N4 | H12 | 107.928 | |
C3 | N4 | H13 | 107.928 | N4 | C3 | H10 | 107.990 | |
N4 | C3 | H11 | 107.990 | H5 | C1 | H6 | 107.808 | |
H5 | C1 | H7 | 107.808 | H6 | C1 | H7 | 107.608 | |
H8 | C2 | H9 | 106.393 | H10 | C3 | H11 | 106.086 | |
H12 | N4 | H13 | 104.037 |
Electronic state