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 | -416.861522 |
Energy at 298.15K | -416.868601 |
HF Energy | -415.983746 |
Nuclear repulsion energy | 401.605972 |
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' | 3564 | 3409 | 24.37 | |||
2 | A' | 3210 | 3070 | 1.26 | |||
3 | A' | 3189 | 3050 | 7.92 | |||
4 | A' | 3178 | 3039 | 12.69 | |||
5 | A' | 3166 | 3028 | 10.13 | |||
6 | A' | 3154 | 3017 | 0.18 | |||
7 | A' | 1813 | 1734 | 160.24 | |||
8 | A' | 1634 | 1563 | 3.07 | |||
9 | A' | 1610 | 1540 | 6.29 | |||
10 | A' | 1544 | 1477 | 3.43 | |||
11 | A' | 1505 | 1440 | 14.40 | |||
12 | A' | 1428 | 1366 | 67.59 | |||
13 | A' | 1386 | 1326 | 5.50 | |||
14 | A' | 1274 | 1218 | 2.12 | |||
15 | A' | 1241 | 1187 | 2.75 | |||
16 | A' | 1214 | 1161 | 151.34 | |||
17 | A' | 1188 | 1137 | 2.68 | |||
18 | A' | 1119 | 1071 | 34.28 | |||
19 | A' | 1079 | 1032 | 169.75 | |||
20 | A' | 1061 | 1015 | 8.71 | |||
21 | A' | 1022 | 977 | 8.21 | |||
22 | A' | 776 | 742 | 6.64 | |||
23 | A' | 656 | 628 | 0.31 | |||
24 | A' | 646 | 618 | 51.77 | |||
25 | A' | 499 | 477 | 5.19 | |||
26 | A' | 390 | 373 | 8.06 | |||
27 | A' | 220 | 211 | 0.70 | |||
28 | A" | 957 | 915 | 0.10 | |||
29 | A" | 949 | 908 | 0.02 | |||
30 | A" | 920 | 880 | 2.81 | |||
31 | A" | 860 | 822 | 0.01 | |||
32 | A" | 804 | 769 | 0.44 | |||
33 | A" | 716 | 685 | 150.60 | |||
34 | A" | 675 | 646 | 14.11 | |||
35 | A" | 575 | 550 | 108.76 | |||
36 | A" | 428 | 409 | 11.17 | |||
37 | A" | 418 | 400 | 4.55 | |||
38 | A" | 163 | 156 | 1.62 | |||
39 | A" | 83 | 80 | 0.23 |
A | B | C |
---|---|---|
0.12636 | 0.04050 | 0.03067 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.219 | 0.000 |
C2 | 1.302 | -0.309 | 0.000 |
C3 | 1.487 | -1.699 | 0.000 |
C4 | 0.371 | -2.557 | 0.000 |
C5 | -0.929 | -2.020 | 0.000 |
C6 | -1.120 | -0.629 | 0.000 |
C7 | -0.143 | 1.707 | 0.000 |
O8 | 0.781 | 2.515 | 0.000 |
O9 | -1.474 | 2.097 | 0.000 |
H10 | 2.148 | 0.376 | 0.000 |
H11 | 2.494 | -2.114 | 0.000 |
H12 | 0.514 | -3.637 | 0.000 |
H13 | -1.792 | -2.684 | 0.000 |
H14 | -2.117 | -0.197 | 0.000 |
H15 | -1.508 | 3.088 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | O8 | O9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4047 | 2.4273 | 2.8008 | 2.4241 | 1.4044 | 1.4947 | 2.4256 | 2.3877 | 2.1534 | 3.4154 | 3.8902 | 3.4120 | 2.1575 | 3.2413 | C2 | 1.4047 | 1.4025 | 2.4327 | 2.8110 | 2.4421 | 2.4800 | 2.8724 | 3.6737 | 1.0890 | 2.1633 | 3.4196 | 3.9003 | 3.4204 | 4.4087 | C3 | 2.4273 | 1.4025 | 1.4074 | 2.4372 | 2.8180 | 3.7760 | 4.2737 | 4.8149 | 2.1782 | 1.0892 | 2.1681 | 3.4239 | 3.9046 | 5.6473 | C4 | 2.8008 | 2.4327 | 1.4074 | 1.4067 | 2.4374 | 4.2947 | 5.0890 | 5.0067 | 3.4292 | 2.1687 | 1.0894 | 2.1671 | 3.4294 | 5.9497 | C5 | 2.4241 | 2.8110 | 2.4372 | 1.4067 | 1.4043 | 3.8089 | 4.8470 | 4.1531 | 3.8997 | 3.4245 | 2.1674 | 1.0893 | 2.1759 | 5.1407 | C6 | 1.4044 | 2.4421 | 2.8180 | 2.4374 | 1.4043 | 2.5317 | 3.6739 | 2.7488 | 3.4183 | 3.9072 | 3.4234 | 2.1629 | 1.0868 | 3.7370 | C7 | 1.4947 | 2.4800 | 3.7760 | 4.2947 | 3.8089 | 2.5317 | 1.2274 | 1.3878 | 2.6488 | 4.6425 | 5.3841 | 4.6909 | 2.7428 | 1.9424 | O8 | 2.4256 | 2.8724 | 4.2737 | 5.0890 | 4.8470 | 3.6739 | 1.2274 | 2.2936 | 2.5388 | 4.9366 | 6.1583 | 5.8016 | 3.9692 | 2.3596 | O9 | 2.3877 | 3.6737 | 4.8149 | 5.0067 | 4.1531 | 2.7488 | 1.3878 | 2.2936 | 4.0101 | 5.7866 | 6.0692 | 4.7920 | 2.3824 | 0.9914 | H10 | 2.1534 | 1.0890 | 2.1782 | 3.4292 | 3.8997 | 3.4183 | 2.6488 | 2.5388 | 4.0101 | 2.5143 | 4.3329 | 4.9889 | 4.3030 | 4.5520 | H11 | 3.4154 | 2.1633 | 1.0892 | 2.1687 | 3.4245 | 3.9072 | 4.6425 | 4.9366 | 5.7866 | 2.5143 | 2.4979 | 4.3241 | 4.9938 | 6.5637 | H12 | 3.8902 | 3.4196 | 2.1681 | 1.0894 | 2.1674 | 3.4234 | 5.3841 | 6.1583 | 6.0692 | 4.3329 | 2.4979 | 2.4954 | 4.3309 | 7.0226 | H13 | 3.4120 | 3.9003 | 3.4239 | 2.1671 | 1.0893 | 2.1629 | 4.6909 | 5.8016 | 4.7920 | 4.9889 | 4.3241 | 2.4954 | 2.5085 | 5.7793 | H14 | 2.1575 | 3.4204 | 3.9046 | 3.4294 | 2.1759 | 1.0868 | 2.7428 | 3.9692 | 2.3824 | 4.3030 | 4.9938 | 4.3309 | 2.5085 | 3.3409 | H15 | 3.2413 | 4.4087 | 5.6473 | 5.9497 | 5.1407 | 3.7370 | 1.9424 | 2.3596 | 0.9914 | 4.5520 | 6.5637 | 7.0226 | 5.7793 | 3.3409 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 119.694 | C1 | C2 | H10 | 118.898 | |
C1 | C6 | C5 | 119.329 | C1 | C6 | H14 | 119.465 | |
C1 | C7 | O8 | 125.736 | C1 | C7 | O9 | 111.807 | |
C2 | C1 | C6 | 120.775 | C2 | C1 | C7 | 117.568 | |
C2 | C3 | C4 | 119.944 | C2 | C3 | H11 | 119.983 | |
C3 | C2 | H10 | 121.408 | C3 | C4 | C5 | 120.012 | |
C3 | C4 | H12 | 120.000 | C4 | C3 | H11 | 120.073 | |
C4 | C5 | C6 | 120.246 | C4 | C5 | H13 | 119.972 | |
C5 | C4 | H12 | 119.988 | C5 | C6 | H14 | 121.206 | |
C6 | C1 | C7 | 121.657 | C6 | C5 | H13 | 119.782 | |
C7 | O9 | H15 | 108.296 | O8 | C7 | O9 | 122.457 |