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 | -385.154821 |
Energy at 298.15K | -385.168630 |
HF Energy | -383.946617 |
Nuclear repulsion energy | 369.094063 |
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 | 3707 | 3530 | 55.20 | |||
2 | A | 3137 | 2987 | 37.74 | |||
3 | A | 3132 | 2982 | 68.06 | |||
4 | A | 3123 | 2974 | 29.52 | |||
5 | A | 3102 | 2954 | 1.58 | |||
6 | A | 3089 | 2942 | 20.13 | |||
7 | A | 3075 | 2929 | 34.13 | |||
8 | A | 3068 | 2922 | 1.32 | |||
9 | A | 3066 | 2919 | 4.30 | |||
10 | A | 3059 | 2913 | 28.38 | |||
11 | A | 3050 | 2905 | 30.81 | |||
12 | A | 3035 | 2890 | 13.66 | |||
13 | A | 1866 | 1777 | 232.19 | |||
14 | A | 1564 | 1489 | 5.93 | |||
15 | A | 1553 | 1479 | 2.54 | |||
16 | A | 1550 | 1476 | 6.40 | |||
17 | A | 1543 | 1469 | 0.79 | |||
18 | A | 1542 | 1469 | 0.46 | |||
19 | A | 1522 | 1449 | 12.99 | |||
20 | A | 1482 | 1412 | 47.38 | |||
21 | A | 1468 | 1398 | 2.47 | |||
22 | A | 1455 | 1385 | 16.13 | |||
23 | A | 1404 | 1337 | 27.75 | |||
24 | A | 1366 | 1301 | 0.80 | |||
25 | A | 1359 | 1294 | 0.04 | |||
26 | A | 1350 | 1285 | 1.05 | |||
27 | A | 1326 | 1263 | 0.02 | |||
28 | A | 1295 | 1233 | 23.53 | |||
29 | A | 1266 | 1206 | 0.03 | |||
30 | A | 1201 | 1144 | 209.67 | |||
31 | A | 1169 | 1114 | 1.28 | |||
32 | A | 1159 | 1104 | 49.60 | |||
33 | A | 1109 | 1056 | 3.96 | |||
34 | A | 1098 | 1045 | 5.44 | |||
35 | A | 1055 | 1005 | 11.61 | |||
36 | A | 1003 | 955 | 0.43 | |||
37 | A | 945 | 900 | 2.68 | |||
38 | A | 896 | 853 | 0.93 | |||
39 | A | 880 | 838 | 5.46 | |||
40 | A | 784 | 747 | 3.40 | |||
41 | A | 744 | 708 | 9.05 | |||
42 | A | 677 | 645 | 109.68 | |||
43 | A | 643 | 612 | 31.25 | |||
44 | A | 529 | 504 | 19.76 | |||
45 | A | 516 | 491 | 23.82 | |||
46 | A | 413 | 393 | 1.07 | |||
47 | A | 311 | 296 | 2.04 | |||
48 | A | 254 | 242 | 0.01 | |||
49 | A | 231 | 220 | 2.01 | |||
50 | A | 140 | 133 | 0.01 | |||
51 | A | 114 | 108 | 0.13 | |||
52 | A | 99 | 95 | 0.80 | |||
53 | A | 58 | 56 | 0.09 | |||
54 | A | 37 | 35 | 0.22 |
A | B | C |
---|---|---|
0.24498 | 0.02164 | 0.02026 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 4.068 | -0.220 | 0.000 |
C2 | 2.731 | 0.524 | -0.000 |
C3 | 1.526 | -0.419 | 0.000 |
C4 | 0.188 | 0.324 | -0.000 |
C5 | -1.002 | -0.632 | 0.000 |
C6 | -2.331 | 0.084 | -0.000 |
O7 | -3.369 | -0.795 | 0.000 |
O8 | -2.498 | 1.288 | -0.000 |
H9 | 4.914 | 0.478 | -0.000 |
H10 | 4.160 | -0.861 | 0.887 |
H11 | 4.160 | -0.861 | -0.886 |
H12 | 2.675 | 1.183 | -0.880 |
H13 | 2.674 | 1.183 | 0.880 |
H14 | 1.581 | -1.079 | 0.881 |
H15 | 1.581 | -1.079 | -0.880 |
H16 | 0.125 | 0.982 | -0.878 |
H17 | 0.125 | 0.982 | 0.877 |
H18 | -0.981 | -1.296 | 0.876 |
H19 | -0.981 | -1.297 | -0.876 |
H20 | -4.180 | -0.249 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | O8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5296 | 2.5494 | 3.9172 | 5.0864 | 6.4059 | 7.4587 | 6.7363 | 1.0971 | 1.0981 | 1.0981 | 2.1638 | 2.1638 | 2.7739 | 2.7739 | 4.2143 | 4.2143 | 5.2360 | 5.2361 | 8.2478 | C2 | 1.5296 | 1.5306 | 2.5509 | 3.9084 | 5.0814 | 6.2412 | 5.2845 | 2.1834 | 2.1787 | 2.1787 | 1.1004 | 1.1004 | 2.1606 | 2.1606 | 2.7880 | 2.7880 | 4.2267 | 4.2267 | 6.9545 | C3 | 2.5494 | 1.5306 | 1.5300 | 2.5370 | 3.8898 | 4.9093 | 4.3708 | 3.5049 | 2.8142 | 2.8142 | 2.1584 | 2.1584 | 1.1018 | 1.1018 | 2.1669 | 2.1669 | 2.7970 | 2.7970 | 5.7087 | C4 | 3.9172 | 2.5509 | 1.5300 | 1.5266 | 2.5307 | 3.7288 | 2.8539 | 4.7284 | 4.2385 | 4.2385 | 2.7737 | 2.7737 | 2.1640 | 2.1640 | 1.0986 | 1.0986 | 2.1816 | 2.1816 | 4.4058 | C5 | 5.0864 | 3.9084 | 2.5370 | 1.5266 | 1.5099 | 2.3724 | 2.4340 | 6.0195 | 5.2427 | 5.2427 | 4.1935 | 4.1935 | 2.7657 | 2.7657 | 2.1551 | 2.1551 | 1.0996 | 1.0996 | 3.2012 | C6 | 6.4059 | 5.0814 | 3.8898 | 2.5307 | 1.5099 | 1.3600 | 1.2151 | 7.2559 | 6.6193 | 6.6193 | 5.1997 | 5.1997 | 4.1756 | 4.1756 | 2.7579 | 2.7579 | 2.1204 | 2.1204 | 1.8788 | O7 | 7.4587 | 6.2412 | 4.9093 | 3.7288 | 2.3724 | 1.3600 | 2.2574 | 8.3803 | 7.5813 | 7.5813 | 6.4193 | 6.4193 | 5.0360 | 5.0360 | 4.0164 | 4.0163 | 2.5925 | 2.5925 | 0.9778 | O8 | 6.7363 | 5.2845 | 4.3708 | 2.8539 | 2.4340 | 1.2151 | 2.2574 | 7.4560 | 7.0520 | 7.0520 | 5.2477 | 5.2476 | 4.7975 | 4.7976 | 2.7823 | 2.7821 | 3.1218 | 3.1220 | 2.2786 | H9 | 1.0971 | 2.1834 | 3.5049 | 4.7284 | 6.0195 | 7.2559 | 8.3803 | 7.4560 | 1.7742 | 1.7742 | 2.5073 | 2.5073 | 3.7824 | 3.7824 | 4.8951 | 4.8951 | 6.2186 | 6.2186 | 9.1233 | H10 | 1.0981 | 2.1787 | 2.8142 | 4.2385 | 5.2427 | 6.6193 | 7.5813 | 7.0520 | 1.7742 | 1.7735 | 3.0829 | 2.5265 | 2.5879 | 3.1338 | 4.7740 | 4.4362 | 5.1596 | 5.4525 | 8.4095 | H11 | 1.0981 | 2.1787 | 2.8142 | 4.2385 | 5.2427 | 6.6193 | 7.5813 | 7.0520 | 1.7742 | 1.7735 | 2.5265 | 3.0829 | 3.1338 | 2.5879 | 4.4362 | 4.7741 | 5.4524 | 5.1596 | 8.4096 | H12 | 2.1638 | 1.1004 | 2.1584 | 2.7737 | 4.1935 | 5.1997 | 6.4193 | 5.2477 | 2.5073 | 3.0829 | 2.5265 | 1.7598 | 3.0674 | 2.5118 | 2.5577 | 3.1032 | 4.7532 | 4.4170 | 7.0577 | H13 | 2.1638 | 1.1004 | 2.1584 | 2.7737 | 4.1935 | 5.1997 | 6.4193 | 5.2476 | 2.5073 | 2.5265 | 3.0829 | 1.7598 | 2.5118 | 3.0674 | 3.1032 | 2.5577 | 4.4170 | 4.7532 | 7.0576 | H14 | 2.7739 | 2.1606 | 1.1018 | 2.1640 | 2.7657 | 4.1756 | 5.0360 | 4.7975 | 3.7824 | 2.5879 | 3.1338 | 3.0674 | 2.5118 | 1.7614 | 3.0754 | 2.5234 | 2.5717 | 3.1145 | 5.8872 | H15 | 2.7739 | 2.1606 | 1.1018 | 2.1640 | 2.7657 | 4.1756 | 5.0360 | 4.7976 | 3.7824 | 3.1338 | 2.5879 | 2.5118 | 3.0674 | 1.7614 | 2.5234 | 3.0754 | 3.1145 | 2.5717 | 5.8873 | H16 | 4.2143 | 2.7880 | 2.1669 | 1.0986 | 2.1551 | 2.7579 | 4.0164 | 2.7823 | 4.8951 | 4.7740 | 4.4362 | 2.5577 | 3.1032 | 3.0754 | 2.5234 | 1.7546 | 3.0802 | 2.5324 | 4.5625 | H17 | 4.2143 | 2.7880 | 2.1669 | 1.0986 | 2.1551 | 2.7579 | 4.0163 | 2.7821 | 4.8951 | 4.4362 | 4.7741 | 3.1032 | 2.5577 | 2.5234 | 3.0754 | 1.7546 | 2.5324 | 3.0802 | 4.5624 | H18 | 5.2360 | 4.2267 | 2.7970 | 2.1816 | 1.0996 | 2.1204 | 2.5925 | 3.1218 | 6.2186 | 5.1596 | 5.4524 | 4.7532 | 4.4170 | 2.5717 | 3.1145 | 3.0802 | 2.5324 | 1.7522 | 3.4783 | H19 | 5.2361 | 4.2267 | 2.7970 | 2.1816 | 1.0996 | 2.1204 | 2.5925 | 3.1220 | 6.2186 | 5.4525 | 5.1596 | 4.4170 | 4.7532 | 3.1145 | 2.5717 | 2.5324 | 3.0802 | 1.7522 | 3.4784 | H20 | 8.2478 | 6.9545 | 5.7087 | 4.4058 | 3.2012 | 1.8788 | 0.9778 | 2.2786 | 9.1233 | 8.4095 | 8.4096 | 7.0577 | 7.0576 | 5.8872 | 5.8873 | 4.5625 | 4.5624 | 3.4783 | 3.4784 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.833 | C1 | C2 | H12 | 109.643 | |
C1 | C2 | H13 | 109.643 | C2 | C1 | H9 | 111.380 | |
C2 | C1 | H10 | 110.953 | C2 | C1 | H11 | 110.953 | |
C2 | C3 | C4 | 112.913 | C2 | C3 | H14 | 109.239 | |
C2 | C3 | H15 | 109.239 | C3 | C2 | H12 | 109.155 | |
C3 | C2 | H13 | 109.155 | C3 | C4 | C5 | 112.196 | |
C3 | C4 | H16 | 109.960 | C3 | C4 | H17 | 109.960 | |
C4 | C3 | H14 | 109.548 | C4 | C3 | H15 | 109.548 | |
C4 | C5 | C6 | 112.902 | C4 | C5 | H18 | 111.305 | |
C4 | C5 | H19 | 111.306 | C5 | C4 | H16 | 109.269 | |
C5 | C4 | H17 | 109.269 | C5 | C6 | O7 | 111.407 | |
C5 | C6 | O8 | 126.216 | C6 | C5 | H18 | 107.660 | |
C6 | C5 | H19 | 107.660 | C6 | O7 | H20 | 105.804 | |
O7 | C6 | O8 | 122.377 | H9 | C1 | H10 | 107.842 | |
H9 | C1 | H11 | 107.842 | H10 | C1 | H11 | 107.713 | |
H12 | C2 | H13 | 106.193 | H14 | C3 | H15 | 106.126 | |
H16 | C4 | H17 | 105.992 | H18 | C5 | H19 | 105.647 |