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 | -193.457906 |
Energy at 298.15K | -193.466789 |
HF Energy | -193.015448 |
Nuclear repulsion energy | 130.827108 |
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' | 3136 | 3009 | 28.07 | |||
2 | A' | 3106 | 2981 | 30.33 | |||
3 | A' | 3031 | 2908 | 17.72 | |||
4 | A' | 2989 | 2868 | 51.89 | |||
5 | A' | 2973 | 2852 | 33.37 | |||
6 | A' | 1582 | 1518 | 0.75 | |||
7 | A' | 1557 | 1494 | 3.13 | |||
8 | A' | 1553 | 1490 | 8.30 | |||
9 | A' | 1506 | 1445 | 0.31 | |||
10 | A' | 1474 | 1414 | 13.10 | |||
11 | A' | 1441 | 1382 | 23.11 | |||
12 | A' | 1231 | 1181 | 21.62 | |||
13 | A' | 1136 | 1090 | 17.97 | |||
14 | A' | 1112 | 1067 | 71.66 | |||
15 | A' | 1023 | 982 | 13.11 | |||
16 | A' | 838 | 804 | 11.89 | |||
17 | A' | 460 | 442 | 1.19 | |||
18 | A' | 281 | 270 | 4.34 | |||
19 | A" | 3121 | 2995 | 32.25 | |||
20 | A" | 3046 | 2923 | 63.86 | |||
21 | A" | 3005 | 2884 | 58.83 | |||
22 | A" | 1540 | 1478 | 5.50 | |||
23 | A" | 1539 | 1477 | 4.61 | |||
24 | A" | 1317 | 1264 | 0.05 | |||
25 | A" | 1211 | 1162 | 10.68 | |||
26 | A" | 1164 | 1117 | 0.38 | |||
27 | A" | 852 | 817 | 0.31 | |||
28 | A" | 255 | 244 | 2.84 | |||
29 | A" | 197 | 189 | 2.70 | |||
30 | A" | 106 | 102 | 5.11 |
A | B | C |
---|---|---|
0.90344 | 0.13266 | 0.12393 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.339 | 1.300 | 0.000 |
O2 | 0.000 | 0.717 | 0.000 |
C3 | 0.008 | -0.748 | 0.000 |
C4 | -1.453 | -1.208 | 0.000 |
H5 | 1.194 | 2.388 | 0.000 |
H6 | 1.905 | 1.000 | 0.900 |
H7 | 1.905 | 1.000 | -0.900 |
H8 | 0.545 | -1.118 | -0.895 |
H9 | 0.545 | -1.118 | 0.895 |
H10 | -1.513 | -2.309 | 0.000 |
H11 | -1.970 | -0.824 | 0.893 |
H12 | -1.970 | -0.824 | -0.893 |
C1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4601 | 2.4424 | 3.7533 | 1.0970 | 1.1054 | 1.1054 | 2.6977 | 2.6977 | 4.5998 | 4.0316 | 4.0316 | O2 | 1.4601 | 1.4647 | 2.4121 | 2.0533 | 2.1259 | 2.1259 | 2.1130 | 2.1130 | 3.3832 | 2.6554 | 2.6554 | C3 | 2.4424 | 1.4647 | 1.5320 | 3.3521 | 2.7319 | 2.7319 | 1.1077 | 1.1077 | 2.1795 | 2.1709 | 2.1709 | C4 | 3.7533 | 2.4121 | 1.5320 | 4.4650 | 4.1187 | 4.1187 | 2.1918 | 2.1918 | 1.1027 | 1.1006 | 1.1006 | H5 | 1.0970 | 2.0533 | 3.3521 | 4.4650 | 1.8009 | 1.8009 | 3.6755 | 3.6755 | 5.4208 | 4.5954 | 4.5954 | H6 | 1.1054 | 2.1259 | 2.7319 | 4.1187 | 1.8009 | 1.8006 | 3.0912 | 2.5164 | 4.8415 | 4.2824 | 4.6426 | H7 | 1.1054 | 2.1259 | 2.7319 | 4.1187 | 1.8009 | 1.8006 | 2.5164 | 3.0912 | 4.8415 | 4.6426 | 4.2824 | H8 | 2.6977 | 2.1130 | 1.1077 | 2.1918 | 3.6755 | 3.0912 | 2.5164 | 1.7903 | 2.5408 | 3.0996 | 2.5319 | H9 | 2.6977 | 2.1130 | 1.1077 | 2.1918 | 3.6755 | 2.5164 | 3.0912 | 1.7903 | 2.5408 | 2.5319 | 3.0996 | H10 | 4.5998 | 3.3832 | 2.1795 | 1.1027 | 5.4208 | 4.8415 | 4.8415 | 2.5408 | 2.5408 | 1.7922 | 1.7922 | H11 | 4.0316 | 2.6554 | 2.1709 | 1.1006 | 4.5954 | 4.2824 | 4.6426 | 3.0996 | 2.5319 | 1.7922 | 1.7857 | H12 | 4.0316 | 2.6554 | 2.1709 | 1.1006 | 4.5954 | 4.6426 | 4.2824 | 2.5319 | 3.0996 | 1.7922 | 1.7857 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C3 | 113.244 | O2 | C1 | H5 | 105.956 | |
O2 | C1 | H6 | 111.171 | O2 | C1 | H7 | 111.171 | |
O2 | C3 | C4 | 107.189 | O2 | C3 | H8 | 109.669 | |
O2 | C3 | H9 | 109.669 | C3 | C4 | H10 | 110.573 | |
C3 | C4 | H11 | 110.028 | C3 | C4 | H12 | 110.028 | |
C4 | C3 | H8 | 111.245 | C4 | C3 | H9 | 111.245 | |
H5 | C1 | H6 | 109.714 | H5 | C1 | H7 | 109.714 | |
H6 | C1 | H7 | 109.070 | H8 | C3 | H9 | 107.819 | |
H10 | C4 | H11 | 108.866 | H10 | C4 | H12 | 108.866 | |
H11 | C4 | H12 | 108.435 |