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 | -30.397101 |
Energy at 298.15K | -30.403711 |
HF Energy | -30.093581 |
Nuclear repulsion energy | 48.014773 |
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' | 3631 | 3544 | 7.83 | 120.18 | 0.30 | 0.46 |
2 | A' | 3085 | 3011 | 41.78 | 56.25 | 0.74 | 0.85 |
3 | A' | 2983 | 2912 | 22.07 | 200.66 | 0.02 | 0.03 |
4 | A' | 2966 | 2895 | 71.30 | 60.57 | 0.23 | 0.38 |
5 | A' | 1548 | 1511 | 0.42 | 2.83 | 0.75 | 0.85 |
6 | A' | 1523 | 1487 | 5.64 | 22.22 | 0.74 | 0.85 |
7 | A' | 1462 | 1427 | 18.37 | 5.78 | 0.51 | 0.67 |
8 | A' | 1435 | 1400 | 3.42 | 1.20 | 0.59 | 0.74 |
9 | A' | 1252 | 1222 | 54.02 | 9.27 | 0.64 | 0.78 |
10 | A' | 1076 | 1050 | 0.58 | 8.93 | 0.44 | 0.61 |
11 | A' | 1024 | 999 | 71.49 | 6.09 | 0.36 | 0.53 |
12 | A' | 868 | 847 | 27.95 | 10.81 | 0.27 | 0.42 |
13 | A' | 397 | 388 | 16.19 | 0.43 | 0.61 | 0.76 |
14 | A" | 3106 | 3031 | 49.65 | 36.71 | 0.75 | 0.86 |
15 | A" | 3031 | 2959 | 56.08 | 93.41 | 0.75 | 0.86 |
16 | A" | 1507 | 1471 | 5.87 | 12.56 | 0.75 | 0.86 |
17 | A" | 1284 | 1253 | 0.65 | 12.39 | 0.75 | 0.86 |
18 | A" | 1167 | 1139 | 3.56 | 7.13 | 0.75 | 0.86 |
19 | A" | 824 | 804 | 0.00 | 0.03 | 0.75 | 0.86 |
20 | A" | 288 | 281 | 119.52 | 4.41 | 0.75 | 0.86 |
21 | A" | 225 | 219 | 65.52 | 1.38 | 0.75 | 0.86 |
A | B | C |
---|---|---|
1.10019 | 0.29923 | 0.25875 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.211 | -0.371 | 0.000 |
C2 | 0.000 | 0.588 | 0.000 |
O3 | -1.219 | -0.278 | 0.000 |
H4 | -2.035 | 0.272 | 0.000 |
H5 | 2.152 | 0.206 | 0.000 |
H6 | 1.184 | -1.010 | 0.896 |
H7 | 1.184 | -1.010 | -0.896 |
H8 | -0.000 | 1.228 | 0.901 |
H9 | -0.000 | 1.228 | -0.901 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5448 | 2.4324 | 3.3095 | 1.1037 | 1.1007 | 1.1007 | 2.1991 | 2.1991 | C2 | 1.5448 | 1.4953 | 2.0596 | 2.1860 | 2.1813 | 2.1813 | 1.1056 | 1.1056 | O3 | 2.4324 | 1.4953 | 0.9837 | 3.4061 | 2.6674 | 2.6674 | 2.1369 | 2.1369 | H4 | 3.3095 | 2.0596 | 0.9837 | 4.1880 | 3.5790 | 3.5790 | 2.4226 | 2.4226 | H5 | 1.1037 | 2.1860 | 3.4061 | 4.1880 | 1.7939 | 1.7939 | 2.5475 | 2.5475 | H6 | 1.1007 | 2.1813 | 2.6674 | 3.5790 | 1.7939 | 1.7911 | 2.5321 | 3.1049 | H7 | 1.1007 | 2.1813 | 2.6674 | 3.5790 | 1.7939 | 1.7911 | 3.1049 | 2.5321 | H8 | 2.1991 | 1.1056 | 2.1369 | 2.4226 | 2.5475 | 2.5321 | 3.1049 | 1.8029 | H9 | 2.1991 | 1.1056 | 2.1369 | 2.4226 | 2.5475 | 3.1049 | 2.5321 | 1.8029 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 106.266 | C1 | C2 | H8 | 111.060 | |
C1 | C2 | H9 | 111.060 | C2 | C1 | H5 | 110.137 | |
C2 | C1 | H6 | 109.944 | C2 | C1 | H7 | 109.944 | |
C2 | O3 | H4 | 110.671 | O3 | C2 | H8 | 109.579 | |
O3 | C2 | H9 | 109.579 | H5 | C1 | H6 | 108.940 | |
H5 | C1 | H7 | 108.940 | H6 | C1 | H7 | 108.907 | |
H8 | C2 | H9 | 109.248 |
Electronic state