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 | -231.396918 |
Energy at 298.15K | -231.408134 |
HF Energy | -230.858628 |
Nuclear repulsion energy | 182.524897 |
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' | 3500 | 3403 | 2.13 | |||
2 | A' | 3100 | 3014 | 32.96 | |||
3 | A' | 3054 | 2970 | 23.81 | |||
4 | A' | 3033 | 2949 | 17.63 | |||
5 | A' | 3027 | 2943 | 20.43 | |||
6 | A' | 2988 | 2905 | 34.75 | |||
7 | A' | 1613 | 1568 | 2.26 | |||
8 | A' | 1587 | 1543 | 6.82 | |||
9 | A' | 1577 | 1533 | 1.35 | |||
10 | A' | 1571 | 1527 | 0.11 | |||
11 | A' | 1496 | 1455 | 3.41 | |||
12 | A' | 1479 | 1438 | 4.24 | |||
13 | A' | 1424 | 1385 | 1.87 | |||
14 | A' | 1364 | 1327 | 16.31 | |||
15 | A' | 1279 | 1244 | 48.40 | |||
16 | A' | 1139 | 1108 | 0.18 | |||
17 | A' | 1048 | 1019 | 0.01 | |||
18 | A' | 1033 | 1005 | 43.13 | |||
19 | A' | 981 | 954 | 3.01 | |||
20 | A' | 905 | 880 | 17.59 | |||
21 | A' | 425 | 414 | 14.86 | |||
22 | A' | 401 | 390 | 0.23 | |||
23 | A' | 185 | 180 | 4.12 | |||
24 | A" | 3106 | 3020 | 78.24 | |||
25 | A" | 3095 | 3009 | 0.05 | |||
26 | A" | 3056 | 2972 | 5.04 | |||
27 | A" | 3013 | 2930 | 50.41 | |||
28 | A" | 1582 | 1538 | 6.56 | |||
29 | A" | 1375 | 1337 | 0.16 | |||
30 | A" | 1368 | 1330 | 1.82 | |||
31 | A" | 1293 | 1257 | 0.01 | |||
32 | A" | 1213 | 1179 | 1.98 | |||
33 | A" | 1005 | 977 | 0.04 | |||
34 | A" | 855 | 831 | 1.74 | |||
35 | A" | 765 | 744 | 2.37 | |||
36 | A" | 297 | 288 | 139.26 | |||
37 | A" | 251 | 244 | 0.67 | |||
38 | A" | 121 | 117 | 7.97 | |||
39 | A" | 114 | 111 | 0.21 |
A | B | C |
---|---|---|
0.59742 | 0.06466 | 0.06104 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.370 | -0.365 | 0.000 |
C2 | 0.000 | 0.337 | 0.000 |
C3 | -1.178 | -0.672 | 0.000 |
C4 | -2.557 | 0.045 | 0.000 |
O5 | 2.376 | 0.706 | 0.000 |
H6 | 1.455 | -1.008 | 0.893 |
H7 | 1.455 | -1.008 | -0.893 |
H8 | -0.055 | 0.984 | 0.888 |
H9 | -0.055 | 0.984 | -0.888 |
H10 | -1.101 | -1.320 | 0.887 |
H11 | -1.101 | -1.320 | -0.887 |
H12 | -3.380 | -0.684 | 0.000 |
H13 | -2.654 | 0.682 | 0.891 |
H14 | -2.654 | 0.682 | -0.891 |
H15 | 3.273 | 0.284 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5390 | 2.5661 | 3.9476 | 1.4696 | 1.1039 | 1.1039 | 2.1528 | 2.1528 | 2.7939 | 2.7939 | 4.7599 | 4.2523 | 4.2523 | 2.0109 | C2 | 1.5390 | 1.5510 | 2.5733 | 2.4044 | 2.1734 | 2.1734 | 1.0994 | 1.0994 | 2.1787 | 2.1787 | 3.5303 | 2.8211 | 2.8211 | 3.2736 | C3 | 2.5661 | 1.5510 | 1.5539 | 3.8117 | 2.8003 | 2.8003 | 2.1886 | 2.1886 | 1.1016 | 1.1016 | 2.2016 | 2.1921 | 2.1921 | 4.5525 | C4 | 3.9476 | 2.5733 | 1.5539 | 4.9767 | 4.2424 | 4.2424 | 2.8158 | 2.8158 | 2.1837 | 2.1837 | 1.0991 | 1.0994 | 1.0994 | 5.8347 | O5 | 1.4696 | 2.4044 | 3.8117 | 4.9767 | 2.1415 | 2.1415 | 2.6024 | 2.6024 | 4.1213 | 4.1213 | 5.9209 | 5.1087 | 5.1087 | 0.9919 | H6 | 1.1039 | 2.1734 | 2.8003 | 4.2424 | 2.1415 | 1.7855 | 2.4993 | 3.0686 | 2.5750 | 3.1304 | 4.9267 | 4.4431 | 4.7878 | 2.4027 | H7 | 1.1039 | 2.1734 | 2.8003 | 4.2424 | 2.1415 | 1.7855 | 3.0686 | 2.4993 | 3.1304 | 2.5750 | 4.9267 | 4.7878 | 4.4431 | 2.4027 | H8 | 2.1528 | 1.0994 | 2.1886 | 2.8158 | 2.6024 | 2.4993 | 3.0686 | 1.7752 | 2.5303 | 3.0908 | 3.8239 | 2.6173 | 3.1645 | 3.5146 | H9 | 2.1528 | 1.0994 | 2.1886 | 2.8158 | 2.6024 | 3.0686 | 2.4993 | 1.7752 | 3.0908 | 2.5303 | 3.8239 | 3.1645 | 2.6173 | 3.5146 | H10 | 2.7939 | 2.1787 | 1.1016 | 2.1837 | 4.1213 | 2.5750 | 3.1304 | 2.5303 | 3.0908 | 1.7746 | 2.5264 | 2.5335 | 3.0954 | 4.7429 | H11 | 2.7939 | 2.1787 | 1.1016 | 2.1837 | 4.1213 | 3.1304 | 2.5750 | 3.0908 | 2.5303 | 1.7746 | 2.5264 | 3.0954 | 2.5335 | 4.7429 | H12 | 4.7599 | 3.5303 | 2.2016 | 1.0991 | 5.9209 | 4.9267 | 4.9267 | 3.8239 | 3.8239 | 2.5264 | 2.5264 | 1.7842 | 1.7842 | 6.7226 | H13 | 4.2523 | 2.8211 | 2.1921 | 1.0994 | 5.1087 | 4.4431 | 4.7878 | 2.6173 | 3.1645 | 2.5335 | 3.0954 | 1.7842 | 1.7821 | 6.0074 | H14 | 4.2523 | 2.8211 | 2.1921 | 1.0994 | 5.1087 | 4.7878 | 4.4431 | 3.1645 | 2.6173 | 3.0954 | 2.5335 | 1.7842 | 1.7821 | 6.0074 | H15 | 2.0109 | 3.2736 | 4.5525 | 5.8347 | 0.9919 | 2.4027 | 2.4027 | 3.5146 | 3.5146 | 4.7429 | 4.7429 | 6.7226 | 6.0074 | 6.0074 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.288 | C1 | C2 | H8 | 108.204 | |
C1 | C2 | H9 | 108.204 | C1 | O5 | H15 | 107.977 | |
C2 | C1 | O5 | 106.079 | C2 | C1 | H6 | 109.542 | |
C2 | C1 | H7 | 109.542 | C2 | C3 | C4 | 111.952 | |
C2 | C3 | H10 | 109.269 | C2 | C3 | H11 | 109.269 | |
C3 | C2 | H8 | 110.166 | C3 | C2 | H9 | 110.166 | |
C3 | C4 | H12 | 111.008 | C3 | C4 | H13 | 110.241 | |
C3 | C4 | H14 | 110.241 | C4 | C3 | H10 | 109.462 | |
C4 | C3 | H11 | 109.462 | O5 | C1 | H6 | 111.852 | |
O5 | C1 | H7 | 111.852 | H6 | C1 | H7 | 107.947 | |
H8 | C2 | H9 | 107.672 | H10 | C3 | H11 | 107.313 | |
H12 | C4 | H13 | 108.496 | H12 | C4 | H14 | 108.496 | |
H13 | C4 | H14 | 108.285 |