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 | -193.795963 |
Energy at 298.15K | -193.804987 |
HF Energy | -193.145123 |
Nuclear repulsion energy | 133.743060 |
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' | 3149 | 3007 | 31.65 | |||
2 | A' | 3139 | 2998 | 28.26 | |||
3 | A' | 3058 | 2920 | 16.74 | |||
4 | A' | 3005 | 2870 | 78.27 | |||
5 | A' | 2991 | 2857 | 30.80 | |||
6 | A' | 1571 | 1501 | 2.46 | |||
7 | A' | 1543 | 1474 | 8.03 | |||
8 | A' | 1533 | 1464 | 3.85 | |||
9 | A' | 1517 | 1448 | 0.75 | |||
10 | A' | 1469 | 1403 | 39.97 | |||
11 | A' | 1431 | 1367 | 1.52 | |||
12 | A' | 1277 | 1220 | 58.48 | |||
13 | A' | 1209 | 1155 | 111.07 | |||
14 | A' | 1143 | 1092 | 4.70 | |||
15 | A' | 1071 | 1023 | 18.19 | |||
16 | A' | 898 | 858 | 9.96 | |||
17 | A' | 482 | 460 | 0.67 | |||
18 | A' | 299 | 286 | 2.87 | |||
19 | A" | 3145 | 3004 | 30.22 | |||
20 | A" | 3058 | 2921 | 63.63 | |||
21 | A" | 3027 | 2891 | 65.03 | |||
22 | A" | 1522 | 1453 | 8.23 | |||
23 | A" | 1514 | 1446 | 6.36 | |||
24 | A" | 1329 | 1269 | 2.00 | |||
25 | A" | 1228 | 1173 | 10.86 | |||
26 | A" | 1194 | 1140 | 0.01 | |||
27 | A" | 836 | 799 | 0.07 | |||
28 | A" | 271 | 259 | 2.70 | |||
29 | A" | 218 | 208 | 2.00 | |||
30 | A" | 109 | 104 | 2.58 |
A | B | C |
---|---|---|
0.93880 | 0.13945 | 0.13041 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.323 | 1.224 | 0.000 |
O2 | 0.012 | 0.712 | 0.000 |
C3 | 0.000 | -0.699 | 0.000 |
C4 | -1.446 | -1.163 | 0.000 |
H5 | 1.245 | 2.314 | 0.000 |
H6 | 1.881 | 0.904 | 0.894 |
H7 | 1.881 | 0.904 | -0.894 |
H8 | 0.530 | -1.081 | -0.889 |
H9 | 0.530 | -1.081 | 0.889 |
H10 | -1.500 | -2.257 | 0.000 |
H11 | -1.964 | -0.786 | 0.887 |
H12 | -1.964 | -0.786 | -0.887 |
C1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4068 | 2.3337 | 3.6552 | 1.0924 | 1.1010 | 1.1010 | 2.5945 | 2.5945 | 4.4818 | 3.9535 | 3.9535 | O2 | 1.4068 | 1.4109 | 2.3753 | 2.0208 | 2.0800 | 2.0800 | 2.0674 | 2.0674 | 3.3325 | 2.6341 | 2.6341 | C3 | 2.3337 | 1.4109 | 1.5183 | 3.2594 | 2.6276 | 2.6276 | 1.1034 | 1.1034 | 2.1632 | 2.1568 | 2.1568 | C4 | 3.6552 | 2.3753 | 1.5183 | 4.3960 | 4.0169 | 4.0169 | 2.1681 | 2.1681 | 1.0957 | 1.0945 | 1.0945 | H5 | 1.0924 | 2.0208 | 3.2594 | 4.3960 | 1.7859 | 1.7859 | 3.5811 | 3.5811 | 5.3318 | 4.5489 | 4.5489 | H6 | 1.1010 | 2.0800 | 2.6276 | 4.0169 | 1.7859 | 1.7873 | 2.9904 | 2.4010 | 4.7141 | 4.1998 | 4.5618 | H7 | 1.1010 | 2.0800 | 2.6276 | 4.0169 | 1.7859 | 1.7873 | 2.4010 | 2.9904 | 4.7141 | 4.5618 | 4.1998 | H8 | 2.5945 | 2.0674 | 1.1034 | 2.1681 | 3.5811 | 2.9904 | 2.4010 | 1.7780 | 2.5091 | 3.0761 | 2.5115 | H9 | 2.5945 | 2.0674 | 1.1034 | 2.1681 | 3.5811 | 2.4010 | 2.9904 | 1.7780 | 2.5091 | 2.5115 | 3.0761 | H10 | 4.4818 | 3.3325 | 2.1632 | 1.0957 | 5.3318 | 4.7141 | 4.7141 | 2.5091 | 2.5091 | 1.7795 | 1.7795 | H11 | 3.9535 | 2.6341 | 2.1568 | 1.0945 | 4.5489 | 4.1998 | 4.5618 | 3.0761 | 2.5115 | 1.7795 | 1.7745 | H12 | 3.9535 | 2.6341 | 2.1568 | 1.0945 | 4.5489 | 4.5618 | 4.1998 | 2.5115 | 3.0761 | 1.7795 | 1.7745 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C3 | 111.832 | O2 | C1 | H5 | 107.248 | |
O2 | C1 | H6 | 111.494 | O2 | C1 | H7 | 111.494 | |
O2 | C3 | C4 | 108.307 | O2 | C3 | H8 | 110.018 | |
O2 | C3 | H9 | 110.018 | C3 | C4 | H10 | 110.656 | |
C3 | C4 | H11 | 110.222 | C3 | C4 | H12 | 110.222 | |
C4 | C3 | H8 | 110.578 | C4 | C3 | H9 | 110.578 | |
H5 | C1 | H6 | 109.018 | H5 | C1 | H7 | 109.018 | |
H6 | C1 | H7 | 108.511 | H8 | C3 | H9 | 107.347 | |
H10 | C4 | H11 | 108.678 | H10 | C4 | H12 | 108.678 | |
H11 | C4 | H12 | 108.324 |