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 | -305.577077 |
Energy at 298.15K | -305.583277 |
Nuclear repulsion energy | 225.756264 |
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 | 3207 | 3035 | 0.00 | |||
2 | Ag | 3096 | 2930 | 0.00 | |||
3 | Ag | 1864 | 1764 | 0.00 | |||
4 | Ag | 1518 | 1437 | 0.00 | |||
5 | Ag | 1460 | 1382 | 0.00 | |||
6 | Ag | 1356 | 1284 | 0.00 | |||
7 | Ag | 1051 | 994 | 0.00 | |||
8 | Ag | 721 | 682 | 0.00 | |||
9 | Ag | 547 | 518 | 0.00 | |||
10 | Ag | 373 | 353 | 0.00 | |||
11 | Au | 3170 | 3000 | 6.69 | |||
12 | Au | 1516 | 1435 | 19.75 | |||
13 | Au | 1005 | 951 | 4.39 | |||
14 | Au | 359 | 339 | 6.46 | |||
15 | Au | 130 | 123 | 0.01 | |||
16 | Au | 62 | 58 | 9.70 | |||
17 | Bg | 3170 | 3000 | 0.00 | |||
18 | Bg | 1518 | 1437 | 0.00 | |||
19 | Bg | 1099 | 1041 | 0.00 | |||
20 | Bg | 631 | 597 | 0.00 | |||
21 | Bg | 131 | 124 | 0.00 | |||
22 | Bu | 3207 | 3036 | 11.21 | |||
23 | Bu | 3096 | 2930 | 1.39 | |||
24 | Bu | 1852 | 1753 | 148.42 | |||
25 | Bu | 1518 | 1437 | 25.71 | |||
26 | Bu | 1448 | 1370 | 56.43 | |||
27 | Bu | 1176 | 1113 | 77.41 | |||
28 | Bu | 956 | 905 | 11.76 | |||
29 | Bu | 554 | 525 | 43.65 | |||
30 | Bu | 246 | 233 | 16.31 |
A | B | C |
---|---|---|
0.17609 | 0.11246 | 0.07042 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.076 | 0.765 | 0.000 |
C2 | 0.076 | -0.765 | 0.000 |
C3 | 1.194 | 1.575 | 0.000 |
C4 | -1.194 | -1.575 | 0.000 |
O5 | -1.194 | 1.249 | 0.000 |
O6 | 1.194 | -1.249 | 0.000 |
H7 | 0.943 | 2.638 | 0.000 |
H8 | -0.943 | -2.638 | 0.000 |
H9 | 1.798 | 1.328 | 0.880 |
H10 | 1.798 | 1.328 | -0.880 |
H11 | -1.798 | -1.328 | 0.880 |
H12 | -1.798 | -1.328 | -0.880 |
C1 | C2 | C3 | C4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5381 | 1.5064 | 2.5935 | 1.2179 | 2.3810 | 2.1319 | 3.5118 | 2.1459 | 2.1459 | 2.8497 | 2.8497 | C2 | 1.5381 | 2.5935 | 1.5064 | 2.3810 | 1.2179 | 3.5118 | 2.1319 | 2.8497 | 2.8497 | 2.1459 | 2.1459 | C3 | 1.5064 | 2.5935 | 3.9528 | 2.4104 | 2.8235 | 1.0924 | 4.7237 | 1.0957 | 1.0957 | 4.2608 | 4.2608 | C4 | 2.5935 | 1.5064 | 3.9528 | 2.8235 | 2.4104 | 4.7237 | 1.0924 | 4.2608 | 4.2608 | 1.0957 | 1.0957 | O5 | 1.2179 | 2.3810 | 2.4104 | 2.8235 | 3.4553 | 2.5487 | 3.8946 | 3.1203 | 3.1203 | 2.7886 | 2.7886 | O6 | 2.3810 | 1.2179 | 2.8235 | 2.4104 | 3.4553 | 3.8946 | 2.5487 | 2.7886 | 2.7886 | 3.1203 | 3.1203 | H7 | 2.1319 | 3.5118 | 1.0924 | 4.7237 | 2.5487 | 3.8946 | 5.6026 | 1.7954 | 1.7954 | 4.9004 | 4.9004 | H8 | 3.5118 | 2.1319 | 4.7237 | 1.0924 | 3.8946 | 2.5487 | 5.6026 | 4.9004 | 4.9004 | 1.7954 | 1.7954 | H9 | 2.1459 | 2.8497 | 1.0957 | 4.2608 | 3.1203 | 2.7886 | 1.7954 | 4.9004 | 1.7598 | 4.4708 | 4.8047 | H10 | 2.1459 | 2.8497 | 1.0957 | 4.2608 | 3.1203 | 2.7886 | 1.7954 | 4.9004 | 1.7598 | 4.8047 | 4.4708 | H11 | 2.8497 | 2.1459 | 4.2608 | 1.0957 | 2.7886 | 3.1203 | 4.9004 | 1.7954 | 4.4708 | 4.8047 | 1.7598 | H12 | 2.8497 | 2.1459 | 4.2608 | 1.0957 | 2.7886 | 3.1203 | 4.9004 | 1.7954 | 4.8047 | 4.4708 | 1.7598 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 116.826 | C1 | C2 | O6 | 119.065 | |
C1 | C3 | H7 | 109.204 | C1 | C3 | H9 | 110.112 | |
C1 | C3 | H10 | 110.112 | C2 | C1 | C3 | 116.826 | |
C2 | C1 | O5 | 119.065 | C2 | C4 | H8 | 109.204 | |
C2 | C4 | H11 | 110.112 | C2 | C4 | H12 | 110.112 | |
C3 | C1 | O5 | 124.109 | C4 | C2 | O6 | 124.109 | |
H7 | C3 | H9 | 110.277 | H7 | C3 | H10 | 110.277 | |
H8 | C4 | H11 | 110.277 | H8 | C4 | H12 | 110.277 | |
H9 | C3 | H10 | 106.838 | H11 | C4 | H12 | 106.838 |