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 | -268.157996 |
Energy at 298.15K | -268.165188 |
HF Energy | -267.895288 |
Nuclear repulsion energy | 177.918931 |
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' | 3738 | 3582 | 58.13 | |||
2 | A' | 3161 | 3030 | 19.85 | |||
3 | A' | 3078 | 2951 | 9.51 | |||
4 | A' | 3074 | 2947 | 22.16 | |||
5 | A' | 1835 | 1759 | 241.16 | |||
6 | A' | 1493 | 1431 | 13.53 | |||
7 | A' | 1453 | 1393 | 12.07 | |||
8 | A' | 1429 | 1370 | 33.16 | |||
9 | A' | 1411 | 1352 | 25.36 | |||
10 | A' | 1315 | 1260 | 0.77 | |||
11 | A' | 1184 | 1135 | 236.23 | |||
12 | A' | 1098 | 1053 | 51.61 | |||
13 | A' | 1021 | 978 | 2.43 | |||
14 | A' | 828 | 794 | 9.07 | |||
15 | A' | 614 | 589 | 21.30 | |||
16 | A' | 469 | 449 | 19.68 | |||
17 | A' | 253 | 243 | 2.61 | |||
18 | A" | 3167 | 3036 | 19.27 | |||
19 | A" | 3113 | 2984 | 4.91 | |||
20 | A" | 1484 | 1423 | 6.16 | |||
21 | A" | 1281 | 1228 | 0.03 | |||
22 | A" | 1110 | 1064 | 0.25 | |||
23 | A" | 815 | 782 | 17.14 | |||
24 | A" | 671 | 644 | 84.60 | |||
25 | A" | 527 | 505 | 21.05 | |||
26 | A" | 220 | 211 | 0.00 | |||
27 | A" | 52 | 50 | 0.00 |
A | B | C |
---|---|---|
0.33667 | 0.12722 | 0.09561 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.571 | 0.000 |
C2 | -0.606 | -0.813 | 0.000 |
C3 | 0.448 | -1.914 | 0.000 |
O4 | -0.958 | 1.532 | 0.000 |
O5 | 1.184 | 0.831 | 0.000 |
H6 | -1.270 | -0.882 | 0.877 |
H7 | -1.270 | -0.882 | -0.877 |
H8 | -0.029 | -2.905 | 0.000 |
H9 | 1.094 | -1.838 | -0.886 |
H10 | 1.094 | -1.838 | 0.886 |
H11 | -0.476 | 2.377 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5111 | 2.5258 | 1.3571 | 1.2117 | 2.1200 | 2.1200 | 3.4766 | 2.7904 | 2.7904 | 1.8675 | C2 | 1.5111 | 1.5241 | 2.3716 | 2.4297 | 1.1024 | 1.1024 | 2.1701 | 2.1735 | 2.1735 | 3.1930 | C3 | 2.5258 | 1.5241 | 3.7224 | 2.8422 | 2.1875 | 2.1875 | 1.0995 | 1.0990 | 1.0990 | 4.3900 | O4 | 1.3571 | 2.3716 | 3.7224 | 2.2538 | 2.5875 | 2.5875 | 4.5335 | 4.0441 | 4.0441 | 0.9735 | O5 | 1.2117 | 2.4297 | 2.8422 | 2.2538 | 3.1181 | 3.1181 | 3.9279 | 2.8134 | 2.8134 | 2.2680 | H6 | 2.1200 | 1.1024 | 2.1875 | 2.5875 | 3.1181 | 1.7543 | 2.5301 | 3.0998 | 2.5498 | 3.4676 | H7 | 2.1200 | 1.1024 | 2.1875 | 2.5875 | 3.1181 | 1.7543 | 2.5301 | 2.5498 | 3.0998 | 3.4676 | H8 | 3.4766 | 2.1701 | 1.0995 | 4.5335 | 3.9279 | 2.5301 | 2.5301 | 1.7846 | 1.7846 | 5.3013 | H9 | 2.7904 | 2.1735 | 1.0990 | 4.0441 | 2.8134 | 3.0998 | 2.5498 | 1.7846 | 1.7712 | 4.5844 | H10 | 2.7904 | 2.1735 | 1.0990 | 4.0441 | 2.8134 | 2.5498 | 3.0998 | 1.7846 | 1.7712 | 4.5844 | H11 | 1.8675 | 3.1930 | 4.3900 | 0.9735 | 2.2680 | 3.4676 | 3.4676 | 5.3013 | 4.5844 | 4.5844 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.647 | C1 | C2 | H6 | 107.391 | |
C1 | C2 | H7 | 107.391 | C1 | O4 | H11 | 105.325 | |
C2 | C1 | O4 | 111.443 | C2 | C1 | O5 | 125.996 | |
C2 | C3 | H8 | 110.566 | C2 | C3 | H9 | 110.866 | |
C2 | C3 | H10 | 110.866 | C3 | C2 | H6 | 111.784 | |
C3 | C2 | H7 | 111.784 | O4 | C1 | O5 | 122.561 | |
H6 | C2 | H7 | 105.442 | H8 | C3 | H9 | 108.530 | |
H8 | C3 | H10 | 108.530 | H9 | C3 | H10 | 107.377 |