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 | C2 | 2A |
hartrees | |
---|---|
Energy at 0K | -118.140624 |
Energy at 298.15K | -118.146769 |
HF Energy | -117.648237 |
Nuclear repulsion energy | 74.689592 |
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' | 3169 | 3050 | ||||
2 | A' | 3094 | 2978 | ||||
3 | A' | 3030 | 2916 | ||||
4 | A' | 2953 | 2842 | ||||
5 | A' | 1468 | 1413 | ||||
6 | A' | 1460 | 1406 | ||||
7 | A' | 1390 | 1338 | ||||
8 | A' | 1167 | 1124 | ||||
9 | A' | 1015 | 977 | ||||
10 | A' | 887 | 853 | ||||
11 | A' | 394 | 379 | ||||
12 | A' | 336 | 323 | ||||
13 | A' | 145 | 139 | ||||
14 | A" | 3095 | 2979 | ||||
15 | A" | 3031 | 2917 | ||||
16 | A" | 2950 | 2839 | ||||
17 | A" | 1458 | 1403 | ||||
18 | A" | 1449 | 1394 | ||||
19 | A" | 1404 | 1351 | ||||
20 | A" | 1347 | 1297 | ||||
21 | A" | 1146 | 1103 | ||||
22 | A" | 925 | 890 | ||||
23 | A" | 921 | 886 | ||||
24 | A" | 115 | 111 |
A | B | C |
---|---|---|
1.20839 | 0.27458 | 0.24487 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.013 | 0.551 | 0.000 |
C2 | -0.013 | -0.203 | 1.304 |
C3 | -0.013 | -0.203 | -1.304 |
H4 | 0.280 | 1.609 | 0.000 |
H5 | -0.789 | -0.994 | 1.307 |
H6 | -0.789 | -0.994 | -1.307 |
H7 | 0.961 | -0.713 | 1.482 |
H8 | -0.196 | 0.466 | 2.164 |
H9 | 0.961 | -0.713 | -1.482 |
H10 | -0.196 | 0.466 | -2.164 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5064 | 1.5064 | 1.0975 | 2.1672 | 2.1672 | 2.1777 | 2.1739 | 2.1777 | 2.1739 | C2 | 1.5064 | 2.6087 | 2.2512 | 1.1084 | 2.8366 | 1.1139 | 1.1046 | 2.9952 | 3.5374 | C3 | 1.5064 | 2.6087 | 2.2512 | 2.8366 | 1.1084 | 2.9952 | 3.5374 | 1.1139 | 1.1046 | H4 | 1.0975 | 2.2512 | 2.2512 | 3.1021 | 3.1021 | 2.8375 | 2.4935 | 2.8375 | 2.4935 | H5 | 2.1672 | 1.1084 | 2.8366 | 3.1021 | 2.6136 | 1.7812 | 1.7937 | 3.3042 | 3.8120 | H6 | 2.1672 | 2.8366 | 1.1084 | 3.1021 | 2.6136 | 3.3042 | 3.8120 | 1.7812 | 1.7937 | H7 | 2.1777 | 1.1139 | 2.9952 | 2.8375 | 1.7812 | 3.3042 | 1.7875 | 2.9634 | 4.0030 | H8 | 2.1739 | 1.1046 | 3.5374 | 2.4935 | 1.7937 | 3.8120 | 1.7875 | 4.0030 | 4.3289 | H9 | 2.1777 | 2.9952 | 1.1139 | 2.8375 | 3.3042 | 1.7812 | 2.9634 | 4.0030 | 1.7875 | H10 | 2.1739 | 3.5374 | 1.1046 | 2.4935 | 3.8120 | 1.7937 | 4.0030 | 4.3289 | 1.7875 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 111.036 | C1 | C2 | H7 | 111.545 | |
C1 | C2 | H8 | 111.811 | C1 | C3 | H6 | 111.036 | |
C1 | C3 | H9 | 111.545 | C1 | C3 | H10 | 111.811 | |
C2 | C1 | C3 | 119.965 | C2 | C1 | H4 | 118.826 | |
C3 | C1 | H4 | 118.826 | H5 | C2 | H7 | 106.545 | |
H5 | C2 | H8 | 108.301 | H6 | C3 | H9 | 106.545 | |
H6 | C3 | H10 | 108.301 | H7 | C2 | H8 | 107.365 | |
H9 | C3 | H10 | 107.365 |