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 | C2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -229.824202 |
Energy at 298.15K | -229.828083 |
HF Energy | -229.288739 |
Nuclear repulsion energy | 175.272307 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3163 | 2998 | 0.00 | |||
2 | Ag | 3158 | 2994 | 0.00 | |||
3 | Ag | 2007 | 1902 | 0.00 | |||
4 | Ag | 1560 | 1479 | 0.00 | |||
5 | Ag | 1452 | 1377 | 0.00 | |||
6 | Ag | 1179 | 1118 | 0.00 | |||
7 | Ag | 1031 | 977 | 0.00 | |||
8 | Ag | 948 | 899 | 0.00 | |||
9 | Ag | 539 | 511 | 0.00 | |||
10 | Ag | 216 | 205 | 0.00 | |||
11 | Au | 3230 | 3062 | 8.04 | |||
12 | Au | 1101 | 1043 | 0.79 | |||
13 | Au | 948 | 899 | 44.55 | |||
14 | Au | 497 | 471 | 7.01 | |||
15 | Au | 296 | 281 | 12.69 | |||
16 | Au | 75 | 71 | 0.31 | |||
17 | Bg | 3230 | 3062 | 0.00 | |||
18 | Bg | 1102 | 1045 | 0.00 | |||
19 | Bg | 927 | 878 | 0.00 | |||
20 | Bg | 696 | 660 | 0.00 | |||
21 | Bg | 278 | 263 | 0.00 | |||
22 | Bu | 3171 | 3006 | 6.70 | |||
23 | Bu | 3158 | 2994 | 8.84 | |||
24 | Bu | 2026 | 1920 | 27.69 | |||
25 | Bu | 1549 | 1469 | 0.78 | |||
26 | Bu | 1344 | 1274 | 3.75 | |||
27 | Bu | 1107 | 1050 | 2.02 | |||
28 | Bu | 949 | 899 | 124.60 | |||
29 | Bu | 534 | 506 | 21.39 | |||
30 | Bu | 116 | 110 | 0.82 |
A | B | C |
---|---|---|
1.05481 | 0.04485 | 0.04379 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.333 | 0.663 | 0.000 |
C2 | 0.333 | -0.663 | 0.000 |
C3 | 0.333 | 1.806 | 0.000 |
C4 | -0.333 | -1.806 | 0.000 |
C5 | 0.998 | 2.941 | 0.000 |
C6 | -0.998 | -2.941 | 0.000 |
H7 | -1.423 | 0.669 | 0.000 |
H8 | 1.423 | -0.669 | 0.000 |
H9 | 1.288 | 3.437 | 0.924 |
H10 | 1.288 | 3.437 | -0.924 |
H11 | -1.288 | -3.437 | 0.924 |
H12 | -1.288 | -3.437 | -0.924 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4833 | 1.3227 | 2.4691 | 2.6382 | 3.6650 | 1.0901 | 2.2033 | 3.3426 | 3.3426 | 4.3096 | 4.3096 | C2 | 1.4833 | 2.4691 | 1.3227 | 3.6650 | 2.6382 | 2.2033 | 1.0901 | 4.3096 | 4.3096 | 3.3426 | 3.3426 | C3 | 1.3227 | 2.4691 | 3.6731 | 1.3155 | 4.9303 | 2.0916 | 2.7044 | 2.1034 | 2.1034 | 5.5648 | 5.5648 | C4 | 2.4691 | 1.3227 | 3.6731 | 4.9303 | 1.3155 | 2.7044 | 2.0916 | 5.5648 | 5.5648 | 2.1034 | 2.1034 | C5 | 2.6382 | 3.6650 | 1.3155 | 4.9303 | 6.2116 | 3.3199 | 3.6350 | 1.0876 | 1.0876 | 6.8378 | 6.8378 | C6 | 3.6650 | 2.6382 | 4.9303 | 1.3155 | 6.2116 | 3.6350 | 3.3199 | 6.8378 | 6.8378 | 1.0876 | 1.0876 | H7 | 1.0901 | 2.2033 | 2.0916 | 2.7044 | 3.3199 | 3.6350 | 3.1441 | 3.9827 | 3.9827 | 4.2103 | 4.2103 | H8 | 2.2033 | 1.0901 | 2.7044 | 2.0916 | 3.6350 | 3.3199 | 3.1441 | 4.2103 | 4.2103 | 3.9827 | 3.9827 | H9 | 3.3426 | 4.3096 | 2.1034 | 5.5648 | 1.0876 | 6.8378 | 3.9827 | 4.2103 | 1.8473 | 7.3402 | 7.5691 | H10 | 3.3426 | 4.3096 | 2.1034 | 5.5648 | 1.0876 | 6.8378 | 3.9827 | 4.2103 | 1.8473 | 7.5691 | 7.3402 | H11 | 4.3096 | 3.3426 | 5.5648 | 2.1034 | 6.8378 | 1.0876 | 4.2103 | 3.9827 | 7.3402 | 7.5691 | 1.8473 | H12 | 4.3096 | 3.3426 | 5.5648 | 2.1034 | 6.8378 | 1.0876 | 4.2103 | 3.9827 | 7.5691 | 7.3402 | 1.8473 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 123.160 | C1 | C2 | H8 | 116.954 | |
C1 | C3 | C5 | 179.834 | C2 | C1 | C3 | 123.160 | |
C2 | C1 | H7 | 116.954 | C2 | C4 | C6 | 179.834 | |
C3 | C1 | H7 | 119.886 | C3 | C5 | H9 | 121.869 | |
C3 | C5 | H10 | 121.869 | C4 | C2 | H8 | 119.886 | |
C4 | C6 | H11 | 121.869 | C4 | C6 | H12 | 121.869 | |
H9 | C5 | H10 | 116.263 | H11 | C6 | H12 | 116.263 |