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 | -192.603520 |
Energy at 298.15K | -192.609907 |
HF Energy | -191.965122 |
Nuclear repulsion energy | 118.343828 |
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' | 3207 | 3022 | 22.27 | |||
2 | A' | 3123 | 2942 | 18.47 | |||
3 | A' | 3094 | 2916 | 29.69 | |||
4 | A' | 3018 | 2844 | 103.47 | |||
5 | A' | 1851 | 1744 | 131.60 | |||
6 | A' | 1548 | 1459 | 7.49 | |||
7 | A' | 1515 | 1427 | 10.28 | |||
8 | A' | 1478 | 1393 | 9.44 | |||
9 | A' | 1456 | 1372 | 4.32 | |||
10 | A' | 1422 | 1340 | 6.43 | |||
11 | A' | 1149 | 1083 | 12.21 | |||
12 | A' | 1034 | 975 | 1.05 | |||
13 | A' | 888 | 837 | 16.80 | |||
14 | A' | 682 | 643 | 8.37 | |||
15 | A' | 262 | 247 | 8.58 | |||
16 | A" | 3212 | 3027 | 23.16 | |||
17 | A" | 3131 | 2951 | 11.41 | |||
18 | A" | 1543 | 1454 | 6.08 | |||
19 | A" | 1313 | 1237 | 0.80 | |||
20 | A" | 1183 | 1115 | 0.51 | |||
21 | A" | 924 | 870 | 0.89 | |||
22 | A" | 699 | 658 | 1.89 | |||
23 | A" | 238 | 224 | 0.39 | |||
24 | A" | 131 | 124 | 3.76 |
A | B | C |
---|---|---|
0.55624 | 0.19604 | 0.15309 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.452 | 0.455 | 0.000 |
C2 | 0.000 | 0.917 | 0.000 |
C3 | -1.000 | -0.213 | 0.000 |
O4 | -0.707 | -1.393 | 0.000 |
H5 | 2.123 | 1.314 | 0.000 |
H6 | 1.665 | -0.151 | 0.879 |
H7 | 1.665 | -0.151 | -0.879 |
H8 | -0.222 | 1.542 | 0.872 |
H9 | -0.222 | 1.542 | -0.872 |
H10 | -2.061 | 0.093 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5234 | 2.5413 | 2.8423 | 1.0899 | 1.0893 | 1.0893 | 2.1781 | 2.1781 | 3.5317 | C2 | 1.5234 | 1.5088 | 2.4159 | 2.1598 | 2.1650 | 2.1650 | 1.0956 | 1.0956 | 2.2199 | C3 | 2.5413 | 1.5088 | 1.2160 | 3.4763 | 2.8072 | 2.8072 | 2.1083 | 2.1083 | 1.1042 | O4 | 2.8423 | 2.4159 | 1.2160 | 3.9165 | 2.8184 | 2.8184 | 3.1002 | 3.1002 | 2.0100 | H5 | 1.0899 | 2.1598 | 3.4763 | 3.9165 | 1.7692 | 1.7692 | 2.5124 | 2.5124 | 4.3587 | H6 | 1.0893 | 2.1650 | 2.8072 | 2.8184 | 1.7692 | 1.7582 | 2.5361 | 3.0817 | 3.8364 | H7 | 1.0893 | 2.1650 | 2.8072 | 2.8184 | 1.7692 | 1.7582 | 3.0817 | 2.5361 | 3.8364 | H8 | 2.1781 | 1.0956 | 2.1083 | 3.1002 | 2.5124 | 2.5361 | 3.0817 | 1.7433 | 2.4985 | H9 | 2.1781 | 1.0956 | 2.1083 | 3.1002 | 2.5124 | 3.0817 | 2.5361 | 1.7433 | 2.4985 | H10 | 3.5317 | 2.2199 | 1.1042 | 2.0100 | 4.3587 | 3.8364 | 3.8364 | 2.4985 | 2.4985 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 113.879 | C1 | C2 | H8 | 111.493 | |
C1 | C2 | H9 | 111.493 | C2 | C1 | H5 | 110.371 | |
C2 | C1 | H6 | 110.821 | C2 | C1 | H7 | 110.821 | |
C2 | C3 | O4 | 124.554 | C2 | C3 | H10 | 115.456 | |
C3 | C2 | H8 | 107.027 | C3 | C2 | H9 | 107.027 | |
O4 | C3 | H10 | 119.990 | H5 | C1 | H6 | 108.562 | |
H5 | C1 | H7 | 108.562 | H6 | C1 | H7 | 107.615 | |
H8 | C2 | H9 | 105.428 |
Electronic state