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 | -192.075086 |
Energy at 298.15K | -192.081357 |
HF Energy | -191.618244 |
Nuclear repulsion energy | 157.817826 |
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 | 3305 | 3156 | 3.63 | |||
2 | A | 3272 | 3124 | 23.52 | |||
3 | A | 3270 | 3122 | 3.77 | |||
4 | A | 3166 | 3023 | 16.12 | |||
5 | A | 1545 | 1476 | 2.29 | |||
6 | A | 1517 | 1449 | 2.30 | |||
7 | A | 1289 | 1231 | 1.23 | |||
8 | A | 1174 | 1121 | 2.36 | |||
9 | A | 1121 | 1071 | 3.97 | |||
10 | A | 1022 | 976 | 0.51 | |||
11 | A | 952 | 909 | 2.32 | |||
12 | A | 917 | 876 | 6.87 | |||
13 | A | 794 | 758 | 13.18 | |||
14 | A | 744 | 710 | 58.65 | |||
15 | A | 441 | 421 | 7.11 | |||
16 | A | 3289 | 3141 | 4.30 | |||
17 | A | 3237 | 3090 | 7.63 | |||
18 | A | 1328 | 1268 | 22.84 | |||
19 | A | 1269 | 1212 | 0.10 | |||
20 | A | 1161 | 1109 | 5.93 | |||
21 | A | 1104 | 1054 | 9.98 | |||
22 | A | 1080 | 1031 | 0.16 | |||
23 | A | 917 | 875 | 11.93 | |||
24 | A | 849 | 811 | 1.01 | |||
25 | A | 840 | 802 | 0.07 | |||
26 | A | 764 | 729 | 19.38 | |||
27 | A | 453 | 432 | 2.62 |
A | B | C |
---|---|---|
0.34755 | 0.21211 | 0.16966 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.277 | 1.067 | 0.683 |
C2 | -0.277 | 1.067 | -0.683 |
C3 | -0.277 | -0.481 | 0.784 |
C4 | -0.277 | -0.481 | -0.784 |
C5 | 0.951 | -1.004 | 0.000 |
H6 | -0.127 | 1.838 | 1.426 |
H7 | -0.127 | 1.838 | -1.426 |
H8 | -0.873 | -1.096 | 1.438 |
H9 | -0.873 | -1.096 | -1.438 |
H10 | 1.859 | -0.412 | 0.000 |
H11 | 1.086 | -2.083 | 0.000 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3653 | 1.5509 | 2.1320 | 2.5022 | 1.0816 | 2.2505 | 2.3676 | 3.0876 | 2.6864 | 3.4997 | C2 | 1.3653 | 2.1320 | 1.5509 | 2.5022 | 2.2505 | 1.0816 | 3.0876 | 2.3676 | 2.6864 | 3.4997 | C3 | 1.5509 | 2.1320 | 1.5674 | 1.5477 | 2.4106 | 3.2066 | 1.0782 | 2.3815 | 2.2765 | 2.2451 | C4 | 2.1320 | 1.5509 | 1.5674 | 1.5477 | 3.2066 | 2.4106 | 2.3815 | 1.0782 | 2.2765 | 2.2451 | C5 | 2.5022 | 2.5022 | 1.5477 | 1.5477 | 3.3572 | 3.3572 | 2.3246 | 2.3246 | 1.0840 | 1.0882 | H6 | 1.0816 | 2.2505 | 2.4106 | 3.2066 | 3.3572 | 2.8528 | 3.0274 | 4.1679 | 3.3230 | 4.3453 | H7 | 2.2505 | 1.0816 | 3.2066 | 2.4106 | 3.3572 | 2.8528 | 4.1679 | 3.0274 | 3.3230 | 4.3453 | H8 | 2.3676 | 3.0876 | 1.0782 | 2.3815 | 2.3246 | 3.0274 | 4.1679 | 2.8766 | 3.1626 | 2.6231 | H9 | 3.0876 | 2.3676 | 2.3815 | 1.0782 | 2.3246 | 4.1679 | 3.0274 | 2.8766 | 3.1626 | 2.6231 | H10 | 2.6864 | 2.6864 | 2.2765 | 2.2765 | 1.0840 | 3.3230 | 3.3230 | 3.1626 | 3.1626 | 1.8416 | H11 | 3.4997 | 3.4997 | 2.2451 | 2.2451 | 1.0882 | 4.3453 | 4.3453 | 2.6231 | 2.6231 | 1.8416 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 93.735 | C1 | C2 | H7 | 133.443 | |
C1 | C3 | C4 | 86.265 | C1 | C3 | C5 | 107.708 | |
C1 | C3 | H8 | 127.535 | C2 | C1 | C3 | 93.735 | |
C2 | C1 | H6 | 133.443 | C2 | C4 | C3 | 86.265 | |
C2 | C4 | C5 | 107.708 | C2 | C4 | H9 | 127.535 | |
C3 | C1 | H6 | 131.791 | C3 | C4 | C5 | 59.578 | |
C3 | C4 | H9 | 127.379 | C3 | C5 | C4 | 60.844 | |
C3 | C5 | H10 | 118.713 | C3 | C5 | H11 | 115.703 | |
C4 | C2 | H7 | 131.791 | C4 | C3 | C5 | 59.578 | |
C4 | C3 | H8 | 127.379 | C4 | C5 | H10 | 118.713 | |
C4 | C5 | H11 | 115.703 | C5 | C3 | H8 | 123.576 | |
C5 | C4 | H9 | 123.576 | H10 | C5 | H11 | 115.947 |
Electronic state