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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -193.398784 |
Energy at 298.15K | -193.403923 |
HF Energy | -192.729932 |
Nuclear repulsion energy | 147.018939 |
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 | 3503 | 3315 | 51.47 | |||
2 | A | 3281 | 3105 | 13.36 | |||
3 | A | 3269 | 3094 | 0.12 | |||
4 | A | 3201 | 3029 | 6.57 | |||
5 | A | 3190 | 3019 | 5.18 | |||
6 | A | 3184 | 3014 | 13.50 | |||
7 | A | 2255 | 2134 | 4.14 | |||
8 | A | 1565 | 1481 | 0.58 | |||
9 | A | 1517 | 1436 | 2.01 | |||
10 | A | 1434 | 1357 | 3.68 | |||
11 | A | 1261 | 1194 | 1.27 | |||
12 | A | 1238 | 1171 | 0.63 | |||
13 | A | 1172 | 1109 | 1.03 | |||
14 | A | 1163 | 1100 | 1.71 | |||
15 | A | 1121 | 1061 | 4.97 | |||
16 | A | 1119 | 1059 | 5.22 | |||
17 | A | 1002 | 948 | 19.06 | |||
18 | A | 961 | 909 | 4.35 | |||
19 | A | 861 | 815 | 7.83 | |||
20 | A | 835 | 791 | 1.08 | |||
21 | A | 781 | 739 | 2.61 | |||
22 | A | 603 | 571 | 50.05 | |||
23 | A | 556 | 526 | 37.79 | |||
24 | A | 506 | 479 | 2.19 | |||
25 | A | 480 | 455 | 15.07 | |||
26 | A | 201 | 191 | 0.65 | |||
27 | A | 200 | 190 | 0.26 |
A | B | C |
---|---|---|
0.52785 | 0.11085 | 0.10531 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.624 | 0.155 | 0.000 |
C2 | -0.564 | 0.984 | 0.000 |
H3 | 1.566 | 0.702 | 0.000 |
C4 | 0.624 | -1.161 | 0.750 |
C5 | 0.624 | -1.161 | -0.750 |
C6 | -1.570 | 1.656 | 0.000 |
H7 | -2.481 | 2.214 | 0.000 |
H8 | 1.536 | -1.437 | 1.273 |
H9 | -0.295 | -1.438 | 1.259 |
H10 | 1.536 | -1.437 | -1.273 |
H11 | -0.295 | -1.438 | -1.259 |
C1 | C2 | H3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4489 | 1.0889 | 1.5145 | 1.5145 | 2.6585 | 3.7260 | 2.2330 | 2.2287 | 2.2330 | 2.2287 | C2 | 1.4489 | 2.1484 | 2.5640 | 2.5640 | 1.2097 | 2.2778 | 3.4484 | 2.7428 | 3.4484 | 2.7428 | H3 | 1.0889 | 2.1484 | 2.2179 | 2.2179 | 3.2774 | 4.3200 | 2.4893 | 3.1025 | 2.4893 | 3.1025 | C4 | 1.5145 | 2.5640 | 2.2179 | 1.4993 | 3.6486 | 4.6472 | 1.0871 | 1.0865 | 2.2359 | 2.2263 | C5 | 1.5145 | 2.5640 | 2.2179 | 1.4993 | 3.6486 | 4.6472 | 2.2359 | 2.2263 | 1.0871 | 1.0865 | C6 | 2.6585 | 1.2097 | 3.2774 | 3.6486 | 3.6486 | 1.0685 | 4.5645 | 3.5757 | 4.5645 | 3.5757 | H7 | 3.7260 | 2.2778 | 4.3200 | 4.6472 | 4.6472 | 1.0685 | 5.5757 | 4.4390 | 5.5757 | 4.4390 | H8 | 2.2330 | 3.4484 | 2.4893 | 1.0871 | 2.2359 | 4.5645 | 5.5757 | 1.8308 | 2.5462 | 3.1247 | H9 | 2.2287 | 2.7428 | 3.1025 | 1.0865 | 2.2263 | 3.5757 | 4.4390 | 1.8308 | 3.1247 | 2.5183 | H10 | 2.2330 | 3.4484 | 2.4893 | 2.2359 | 1.0871 | 4.5645 | 5.5757 | 2.5462 | 3.1247 | 1.8308 | H11 | 2.2287 | 2.7428 | 3.1025 | 2.2263 | 1.0865 | 3.5757 | 4.4390 | 3.1247 | 2.5183 | 1.8308 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C6 | 178.888 | C1 | C4 | C5 | 60.331 | |
C1 | C4 | H8 | 117.313 | C1 | C4 | H9 | 116.976 | |
C1 | C5 | C4 | 60.331 | C1 | C5 | H10 | 117.313 | |
C1 | C5 | H11 | 116.976 | C2 | C1 | H3 | 114.946 | |
C2 | C1 | C4 | 119.803 | C2 | C1 | C5 | 119.803 | |
C2 | C6 | H7 | 177.695 | H3 | C1 | C4 | 115.887 | |
H3 | C1 | C5 | 115.887 | C4 | C1 | C5 | 59.338 | |
C4 | C5 | H10 | 118.785 | C4 | C5 | H11 | 117.966 | |
C5 | C4 | H8 | 118.785 | C5 | C4 | H9 | 117.966 | |
H8 | C4 | H9 | 114.765 | H10 | C5 | H11 | 114.765 |
Electronic state