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 | -192.985926 |
Energy at 298.15K | -192.979911 |
HF Energy | -191.952268 |
Nuclear repulsion energy | 119.190303 |
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' | 3286 | 3096 | 34.24 | 67.78 | 0.75 | 0.86 |
2 | A' | 3222 | 3036 | 20.95 | 127.77 | 0.02 | 0.03 |
3 | A' | 3192 | 3008 | 55.79 | 102.89 | 0.06 | 0.12 |
4 | A' | 3143 | 2961 | 108.07 | 109.35 | 0.51 | 0.67 |
5 | A' | 2027 | 1910 | 195.82 | 8.17 | 0.53 | 0.69 |
6 | A' | 1644 | 1549 | 6.81 | 9.36 | 0.75 | 0.86 |
7 | A' | 1608 | 1515 | 7.17 | 15.07 | 0.75 | 0.86 |
8 | A' | 1574 | 1483 | 9.08 | 7.34 | 0.66 | 0.80 |
9 | A' | 1550 | 1461 | 11.16 | 7.50 | 0.60 | 0.75 |
10 | A' | 1516 | 1428 | 5.28 | 1.23 | 0.33 | 0.50 |
11 | A' | 1208 | 1138 | 18.55 | 3.84 | 0.46 | 0.63 |
12 | A' | 1081 | 1019 | 1.91 | 5.14 | 0.71 | 0.83 |
13 | A' | 916 | 863 | 14.86 | 12.70 | 0.20 | 0.33 |
14 | A' | 722 | 680 | 13.35 | 1.74 | 0.75 | 0.85 |
15 | A' | 279 | 263 | 10.72 | 0.47 | 0.43 | 0.60 |
16 | A" | 3298 | 3107 | 34.24 | 42.11 | 0.75 | 0.86 |
17 | A" | 3214 | 3029 | 19.17 | 94.55 | 0.75 | 0.86 |
18 | A" | 1640 | 1545 | 4.61 | 18.42 | 0.75 | 0.86 |
19 | A" | 1407 | 1325 | 0.29 | 6.88 | 0.75 | 0.86 |
20 | A" | 1272 | 1198 | 0.05 | 1.54 | 0.75 | 0.86 |
21 | A" | 989 | 932 | 2.96 | 4.80 | 0.75 | 0.86 |
22 | A" | 741 | 698 | 1.42 | 2.92 | 0.75 | 0.86 |
23 | A" | 253 | 238 | 0.64 | 0.76 | 0.75 | 0.86 |
24 | A" | 141 | 133 | 4.51 | 1.36 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.54993 | 0.19900 | 0.15441 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.441 | 0.441 | 0.000 |
C2 | 0.000 | 0.923 | 0.000 |
C3 | -0.998 | -0.204 | 0.000 |
O4 | -0.698 | -1.389 | 0.000 |
H5 | 2.132 | 1.287 | 0.000 |
H6 | 1.643 | -0.172 | 0.880 |
H7 | 1.643 | -0.172 | -0.880 |
H8 | -0.216 | 1.554 | 0.873 |
H9 | -0.216 | 1.554 | -0.873 |
H10 | -2.065 | 0.103 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5195 | 2.5232 | 2.8154 | 1.0923 | 1.0915 | 1.0915 | 2.1786 | 2.1786 | 3.5222 | C2 | 1.5195 | 1.5048 | 2.4148 | 2.1631 | 2.1614 | 2.1614 | 1.0985 | 1.0985 | 2.2213 | C3 | 2.5232 | 1.5048 | 1.2231 | 3.4672 | 2.7839 | 2.7839 | 2.1123 | 2.1123 | 1.1098 | O4 | 2.8154 | 2.4148 | 1.2231 | 3.8952 | 2.7811 | 2.7811 | 3.1073 | 3.1073 | 2.0239 | H5 | 1.0923 | 2.1631 | 3.4672 | 3.8952 | 1.7731 | 1.7731 | 2.5192 | 2.5192 | 4.3606 | H6 | 1.0915 | 2.1614 | 2.7839 | 2.7811 | 1.7731 | 1.7600 | 2.5366 | 3.0832 | 3.8205 | H7 | 1.0915 | 2.1614 | 2.7839 | 2.7811 | 1.7731 | 1.7600 | 3.0832 | 2.5366 | 3.8205 | H8 | 2.1786 | 1.0985 | 2.1123 | 3.1073 | 2.5192 | 2.5366 | 3.0832 | 1.7453 | 2.5066 | H9 | 2.1786 | 1.0985 | 2.1123 | 3.1073 | 2.5192 | 3.0832 | 2.5366 | 1.7453 | 2.5066 | H10 | 3.5222 | 2.2213 | 1.1098 | 2.0239 | 4.3606 | 3.8205 | 3.8205 | 2.5066 | 2.5066 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 113.770 | C1 | C2 | H8 | 111.296 | |
C1 | C2 | H9 | 111.296 | C2 | C1 | H5 | 110.492 | |
C2 | C1 | H6 | 110.943 | C2 | C1 | H7 | 110.943 | |
C2 | C3 | O4 | 124.776 | C2 | C3 | H10 | 115.021 | |
C3 | C2 | H8 | 107.314 | C3 | C2 | H9 | 107.314 | |
O4 | C3 | H10 | 120.203 | H5 | C1 | H6 | 108.376 | |
H5 | C1 | H7 | 108.376 | H6 | C1 | H7 | 107.605 | |
H8 | C2 | H9 | 105.393 |
Electronic state