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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -385.241181 |
Energy at 298.15K | -385.254941 |
HF Energy | -383.978158 |
Nuclear repulsion energy | 370.088803 |
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 | 3790 | 3559 | 72.69 | |||
2 | A | 3211 | 3016 | 33.11 | |||
3 | A | 3207 | 3012 | 49.99 | |||
4 | A | 3192 | 2998 | 32.30 | |||
5 | A | 3172 | 2979 | 4.58 | |||
6 | A | 3164 | 2971 | 16.09 | |||
7 | A | 3138 | 2947 | 5.58 | |||
8 | A | 3129 | 2939 | 32.51 | |||
9 | A | 3121 | 2931 | 1.47 | |||
10 | A | 3113 | 2924 | 35.07 | |||
11 | A | 3109 | 2920 | 30.46 | |||
12 | A | 3090 | 2902 | 15.89 | |||
13 | A | 1813 | 1703 | 248.22 | |||
14 | A | 1555 | 1460 | 7.91 | |||
15 | A | 1546 | 1452 | 8.12 | |||
16 | A | 1545 | 1451 | 2.98 | |||
17 | A | 1535 | 1442 | 0.47 | |||
18 | A | 1531 | 1438 | 0.21 | |||
19 | A | 1505 | 1414 | 13.06 | |||
20 | A | 1461 | 1372 | 24.72 | |||
21 | A | 1456 | 1368 | 14.38 | |||
22 | A | 1438 | 1351 | 18.13 | |||
23 | A | 1385 | 1301 | 44.78 | |||
24 | A | 1359 | 1276 | 1.04 | |||
25 | A | 1351 | 1269 | 0.06 | |||
26 | A | 1322 | 1242 | 12.69 | |||
27 | A | 1319 | 1239 | 0.00 | |||
28 | A | 1278 | 1200 | 3.05 | |||
29 | A | 1258 | 1182 | 0.09 | |||
30 | A | 1181 | 1110 | 103.48 | |||
31 | A | 1157 | 1086 | 0.59 | |||
32 | A | 1143 | 1074 | 167.12 | |||
33 | A | 1113 | 1046 | 12.74 | |||
34 | A | 1100 | 1033 | 14.32 | |||
35 | A | 1056 | 992 | 19.36 | |||
36 | A | 996 | 935 | 0.23 | |||
37 | A | 944 | 886 | 1.59 | |||
38 | A | 892 | 838 | 1.48 | |||
39 | A | 875 | 822 | 3.29 | |||
40 | A | 783 | 735 | 1.52 | |||
41 | A | 746 | 700 | 5.05 | |||
42 | A | 645 | 606 | 95.12 | |||
43 | A | 634 | 595 | 22.69 | |||
44 | A | 520 | 489 | 30.74 | |||
45 | A | 514 | 483 | 24.02 | |||
46 | A | 412 | 386 | 0.83 | |||
47 | A | 312 | 293 | 2.18 | |||
48 | A | 255 | 240 | 0.01 | |||
49 | A | 228 | 214 | 1.91 | |||
50 | A | 138 | 130 | 0.03 | |||
51 | A | 107 | 101 | 0.18 | |||
52 | A | 98 | 92 | 0.80 | |||
53 | A | 58 | 54 | 0.23 | |||
54 | A | 25 | 24 | 0.12 |
A | B | C |
---|---|---|
0.24495 | 0.02178 | 0.02038 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 4.052 | -0.225 | 0.000 |
C2 | 2.725 | 0.523 | -0.000 |
C3 | 1.521 | -0.413 | 0.000 |
C4 | 0.190 | 0.329 | -0.000 |
C5 | -0.995 | -0.624 | 0.000 |
C6 | -2.322 | 0.083 | -0.000 |
O7 | -3.357 | -0.805 | 0.000 |
O8 | -2.497 | 1.291 | -0.000 |
H9 | 4.897 | 0.462 | -0.000 |
H10 | 4.138 | -0.862 | 0.881 |
H11 | 4.138 | -0.862 | -0.880 |
H12 | 2.669 | 1.174 | -0.876 |
H13 | 2.669 | 1.174 | 0.875 |
H14 | 1.575 | -1.066 | 0.877 |
H15 | 1.575 | -1.066 | -0.876 |
H16 | 0.129 | 0.980 | -0.874 |
H17 | 0.129 | 0.980 | 0.873 |
H18 | -0.973 | -1.281 | 0.872 |
H19 | -0.973 | -1.282 | -0.872 |
H20 | -4.172 | -0.275 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | O8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5239 | 2.5378 | 3.9018 | 5.0630 | 6.3820 | 7.4315 | 6.7222 | 1.0890 | 1.0900 | 1.0900 | 2.1535 | 2.1535 | 2.7593 | 2.7593 | 4.1963 | 4.1963 | 5.2089 | 5.2089 | 8.2244 | C2 | 1.5239 | 1.5245 | 2.5421 | 3.8925 | 5.0661 | 6.2246 | 5.2776 | 2.1728 | 2.1656 | 2.1656 | 1.0926 | 1.0926 | 2.1484 | 2.1484 | 2.7767 | 2.7768 | 4.2061 | 4.2061 | 6.9427 | C3 | 2.5378 | 1.5245 | 1.5241 | 2.5252 | 3.8756 | 4.8937 | 4.3646 | 3.4870 | 2.7969 | 2.7969 | 2.1457 | 2.1457 | 1.0944 | 1.0944 | 2.1547 | 2.1547 | 2.7817 | 2.7817 | 5.6950 | C4 | 3.9018 | 2.5421 | 1.5241 | 1.5206 | 2.5243 | 3.7235 | 2.8539 | 4.7085 | 4.2164 | 4.2164 | 2.7619 | 2.7619 | 2.1521 | 2.1521 | 1.0913 | 1.0913 | 2.1695 | 2.1695 | 4.4037 | C5 | 5.0630 | 3.8925 | 2.5252 | 1.5206 | 1.5039 | 2.3685 | 2.4336 | 5.9910 | 5.2133 | 5.2133 | 4.1746 | 4.1746 | 2.7509 | 2.7509 | 2.1445 | 2.1445 | 1.0923 | 1.0923 | 3.1960 | C6 | 6.3820 | 5.0661 | 3.8756 | 2.5243 | 1.5039 | 1.3635 | 1.2203 | 7.2289 | 6.5880 | 6.5880 | 5.1840 | 5.1840 | 4.1564 | 4.1564 | 2.7524 | 2.7524 | 2.1077 | 2.1077 | 1.8841 | O7 | 7.4315 | 6.2246 | 4.8937 | 3.7235 | 2.3685 | 1.3635 | 2.2657 | 8.3500 | 7.5462 | 7.5462 | 6.4028 | 6.4029 | 5.0154 | 5.0154 | 4.0123 | 4.0123 | 2.5821 | 2.5820 | 0.9723 | O8 | 6.7222 | 5.2776 | 4.3646 | 2.8539 | 2.4336 | 1.2203 | 2.2657 | 7.4397 | 7.0304 | 7.0305 | 5.2411 | 5.2410 | 4.7854 | 4.7855 | 2.7847 | 2.7845 | 3.1143 | 3.1144 | 2.2936 | H9 | 1.0890 | 2.1728 | 3.4870 | 4.7085 | 5.9910 | 7.2289 | 8.3500 | 7.4397 | 1.7621 | 1.7621 | 2.4968 | 2.4968 | 3.7604 | 3.7604 | 4.8747 | 4.8747 | 6.1853 | 6.1853 | 9.0986 | H10 | 1.0900 | 2.1656 | 2.7969 | 4.2164 | 5.2133 | 6.5880 | 7.5462 | 7.0304 | 1.7621 | 1.7615 | 3.0636 | 2.5102 | 2.5713 | 3.1145 | 4.7477 | 4.4117 | 5.1284 | 5.4196 | 8.3769 | H11 | 1.0900 | 2.1656 | 2.7969 | 4.2164 | 5.2133 | 6.5880 | 7.5462 | 7.0305 | 1.7621 | 1.7615 | 2.5102 | 3.0636 | 3.1145 | 2.5713 | 4.4117 | 4.7477 | 5.4196 | 5.1284 | 8.3769 | H12 | 2.1535 | 1.0926 | 2.1457 | 2.7619 | 4.1746 | 5.1840 | 6.4028 | 5.2411 | 2.4968 | 3.0636 | 2.5102 | 1.7511 | 3.0475 | 2.4934 | 2.5479 | 3.0906 | 4.7279 | 4.3932 | 7.0479 | H13 | 2.1535 | 1.0926 | 2.1457 | 2.7619 | 4.1746 | 5.1840 | 6.4029 | 5.2410 | 2.4968 | 2.5102 | 3.0636 | 1.7511 | 2.4934 | 3.0475 | 3.0906 | 2.5479 | 4.3932 | 4.7279 | 7.0478 | H14 | 2.7593 | 2.1484 | 1.0944 | 2.1521 | 2.7509 | 4.1564 | 5.0154 | 4.7854 | 3.7604 | 2.5713 | 3.1145 | 3.0475 | 2.4934 | 1.7534 | 3.0561 | 2.5052 | 2.5571 | 3.0978 | 5.8666 | H15 | 2.7593 | 2.1484 | 1.0944 | 2.1521 | 2.7509 | 4.1564 | 5.0154 | 4.7855 | 3.7604 | 3.1145 | 2.5713 | 2.4934 | 3.0475 | 1.7534 | 2.5052 | 3.0561 | 3.0978 | 2.5571 | 5.8666 | H16 | 4.1963 | 2.7767 | 2.1547 | 1.0913 | 2.1445 | 2.7524 | 4.0123 | 2.7847 | 4.8747 | 4.7477 | 4.4117 | 2.5479 | 3.0906 | 3.0561 | 2.5052 | 1.7474 | 3.0620 | 2.5157 | 4.5648 | H17 | 4.1963 | 2.7768 | 2.1547 | 1.0913 | 2.1445 | 2.7524 | 4.0123 | 2.7845 | 4.8747 | 4.4117 | 4.7477 | 3.0906 | 2.5479 | 2.5052 | 3.0561 | 1.7474 | 2.5157 | 3.0620 | 4.5647 | H18 | 5.2089 | 4.2061 | 2.7817 | 2.1695 | 1.0923 | 2.1077 | 2.5821 | 3.1143 | 6.1853 | 5.1284 | 5.4196 | 4.7279 | 4.3932 | 2.5571 | 3.0978 | 3.0620 | 2.5157 | 1.7438 | 3.4646 | H19 | 5.2089 | 4.2061 | 2.7817 | 2.1695 | 1.0923 | 2.1077 | 2.5820 | 3.1144 | 6.1853 | 5.4196 | 5.1284 | 4.3932 | 4.7279 | 3.0978 | 2.5571 | 2.5157 | 3.0620 | 1.7438 | 3.4646 | H20 | 8.2244 | 6.9427 | 5.6950 | 4.4037 | 3.1960 | 1.8841 | 0.9723 | 2.2936 | 9.0986 | 8.3769 | 8.3769 | 7.0479 | 7.0478 | 5.8666 | 5.8666 | 4.5648 | 4.5647 | 3.4646 | 3.4646 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.716 | C1 | C2 | H12 | 109.681 | |
C1 | C2 | H13 | 109.681 | C2 | C1 | H9 | 111.433 | |
C2 | C1 | H10 | 110.796 | C2 | C1 | H11 | 110.796 | |
C2 | C3 | C4 | 112.990 | C2 | C3 | H14 | 109.138 | |
C2 | C3 | H15 | 109.138 | C3 | C2 | H12 | 109.029 | |
C3 | C2 | H13 | 109.029 | C3 | C4 | C5 | 112.070 | |
C3 | C4 | H16 | 109.839 | C3 | C4 | H17 | 109.839 | |
C4 | C3 | H14 | 109.447 | C4 | C3 | H15 | 109.448 | |
C4 | C5 | C6 | 113.152 | C4 | C5 | H18 | 111.206 | |
C4 | C5 | H19 | 111.207 | C5 | C4 | H16 | 109.277 | |
C5 | C4 | H17 | 109.277 | C5 | C6 | O7 | 111.289 | |
C5 | C6 | O8 | 126.266 | C6 | C5 | H18 | 107.494 | |
C6 | C5 | H19 | 107.494 | C6 | O7 | H20 | 106.333 | |
O7 | C6 | O8 | 122.445 | H9 | C1 | H10 | 107.929 | |
H9 | C1 | H11 | 107.929 | H10 | C1 | H11 | 107.815 | |
H12 | C2 | H13 | 106.511 | H14 | C3 | H15 | 106.470 | |
H16 | C4 | H17 | 106.374 | H18 | C5 | H19 | 105.926 |