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 | -345.683766 |
Energy at 298.15K | -345.692572 |
HF Energy | -344.580822 |
Nuclear repulsion energy | 345.404688 |
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' | 3249 | 3075 | 6.73 | |||
2 | A' | 3236 | 3063 | 7.62 | |||
3 | A' | 3227 | 3055 | 23.09 | |||
4 | A' | 3210 | 3039 | 13.36 | |||
5 | A' | 3203 | 3031 | 1.33 | |||
6 | A' | 3190 | 3020 | 24.94 | |||
7 | A' | 3059 | 2896 | 38.57 | |||
8 | A' | 1714 | 1622 | 65.72 | |||
9 | A' | 1694 | 1604 | 14.71 | |||
10 | A' | 1581 | 1497 | 83.40 | |||
11 | A' | 1561 | 1478 | 38.80 | |||
12 | A' | 1531 | 1449 | 4.20 | |||
13 | A' | 1520 | 1438 | 9.93 | |||
14 | A' | 1383 | 1309 | 10.24 | |||
15 | A' | 1358 | 1286 | 124.04 | |||
16 | A' | 1310 | 1240 | 98.91 | |||
17 | A' | 1236 | 1170 | 5.82 | |||
18 | A' | 1232 | 1166 | 3.99 | |||
19 | A' | 1206 | 1141 | 2.68 | |||
20 | A' | 1135 | 1074 | 10.37 | |||
21 | A' | 1114 | 1055 | 41.55 | |||
22 | A' | 1072 | 1015 | 2.10 | |||
23 | A' | 1032 | 977 | 0.70 | |||
24 | A' | 815 | 771 | 17.19 | |||
25 | A' | 636 | 602 | 0.32 | |||
26 | A' | 568 | 538 | 5.89 | |||
27 | A' | 453 | 429 | 0.53 | |||
28 | A' | 269 | 254 | 2.69 | |||
29 | A" | 3130 | 2962 | 39.62 | |||
30 | A" | 1547 | 1464 | 5.31 | |||
31 | A" | 1203 | 1139 | 1.02 | |||
32 | A" | 913 | 864 | 0.00 | |||
33 | A" | 906 | 858 | 1.11 | |||
34 | A" | 853 | 807 | 1.98 | |||
35 | A" | 821 | 777 | 0.22 | |||
36 | A" | 744 | 704 | 90.39 | |||
37 | A" | 571 | 540 | 0.01 | |||
38 | A" | 496 | 470 | 4.58 | |||
39 | A" | 411 | 389 | 0.01 | |||
40 | A" | 287 | 272 | 0.45 | |||
41 | A" | 216 | 205 | 0.53 | |||
42 | A" | 80 | 76 | 5.63 |
A | B | C |
---|---|---|
0.16793 | 0.05221 | 0.04014 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.525 | 0.000 |
C2 | 0.935 | -0.512 | 0.000 |
C3 | 0.488 | -1.838 | 0.000 |
C4 | -0.871 | -2.136 | 0.000 |
C5 | -1.799 | -1.090 | 0.000 |
C6 | -1.370 | 0.231 | 0.000 |
O7 | 0.307 | 1.862 | 0.000 |
C8 | 1.680 | 2.227 | 0.000 |
H9 | 2.002 | -0.312 | 0.000 |
H10 | 1.221 | -2.643 | 0.000 |
H11 | -1.207 | -3.171 | 0.000 |
H12 | -2.866 | -1.306 | 0.000 |
H13 | -2.076 | 1.059 | 0.000 |
H14 | 1.695 | 3.319 | 0.000 |
H15 | 2.194 | 1.856 | 0.896 |
H16 | 2.194 | 1.856 | -0.896 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3966 | 2.4129 | 2.7998 | 2.4171 | 1.4009 | 1.3720 | 2.3917 | 2.1701 | 3.3951 | 3.8877 | 3.4007 | 2.1431 | 3.2685 | 2.7180 | 2.7180 | C2 | 1.3966 | 1.3995 | 2.4287 | 2.7944 | 2.4222 | 2.4560 | 2.8388 | 1.0853 | 2.1498 | 3.4144 | 3.8831 | 3.3961 | 3.9062 | 2.8274 | 2.8274 | C3 | 2.4129 | 1.3995 | 1.3907 | 2.4059 | 2.7810 | 3.7046 | 4.2365 | 2.1497 | 1.0889 | 2.1561 | 3.3956 | 3.8683 | 5.2970 | 4.1664 | 4.1664 | C4 | 2.7998 | 2.4287 | 1.3907 | 1.3986 | 2.4196 | 4.1680 | 5.0541 | 3.4027 | 2.1525 | 1.0880 | 2.1610 | 3.4146 | 6.0287 | 5.1116 | 5.1116 | C5 | 2.4171 | 2.7944 | 2.4059 | 1.3986 | 1.3890 | 3.6260 | 4.8066 | 3.8795 | 3.3960 | 2.1633 | 1.0888 | 2.1664 | 5.6257 | 5.0418 | 5.0418 | C6 | 1.4009 | 2.4222 | 2.7810 | 2.4196 | 1.3890 | 2.3391 | 3.6448 | 3.4155 | 3.8699 | 3.4060 | 2.1451 | 1.0875 | 4.3509 | 4.0177 | 4.0177 | O7 | 1.3720 | 2.4560 | 3.7046 | 4.1680 | 3.6260 | 2.3391 | 1.4206 | 2.7570 | 4.5968 | 5.2556 | 4.4837 | 2.5144 | 2.0126 | 2.0888 | 2.0888 | C8 | 2.3917 | 2.8388 | 4.2365 | 5.0541 | 4.8066 | 3.6448 | 1.4206 | 2.5598 | 4.8916 | 6.1215 | 5.7573 | 3.9331 | 1.0923 | 1.0979 | 1.0979 | H9 | 2.1701 | 1.0853 | 2.1497 | 3.4027 | 3.8795 | 3.4155 | 2.7570 | 2.5598 | 2.4578 | 4.2977 | 4.9683 | 4.3020 | 3.6446 | 2.3538 | 2.3538 | H10 | 3.3951 | 2.1498 | 1.0889 | 2.1525 | 3.3960 | 3.8699 | 4.5968 | 4.8916 | 2.4578 | 2.4853 | 4.3002 | 4.9570 | 5.9810 | 4.6889 | 4.6889 | H11 | 3.8877 | 3.4144 | 2.1561 | 1.0880 | 2.1633 | 3.4060 | 5.2556 | 6.1215 | 4.2977 | 2.4853 | 2.4956 | 4.3177 | 7.1095 | 6.1348 | 6.1348 | H12 | 3.4007 | 3.8831 | 3.3956 | 2.1610 | 1.0888 | 2.1451 | 4.4837 | 5.7573 | 4.9683 | 4.3002 | 2.4956 | 2.4933 | 6.4959 | 6.0332 | 6.0332 | H13 | 2.1431 | 3.3961 | 3.8683 | 3.4146 | 2.1664 | 1.0875 | 2.5144 | 3.9331 | 4.3020 | 4.9570 | 4.3177 | 2.4933 | 4.3965 | 4.4347 | 4.4347 | H14 | 3.2685 | 3.9062 | 5.2970 | 6.0287 | 5.6257 | 4.3509 | 2.0126 | 1.0923 | 3.6446 | 5.9810 | 7.1095 | 6.4959 | 4.3965 | 1.7872 | 1.7872 | H15 | 2.7180 | 2.8274 | 4.1664 | 5.1116 | 5.0418 | 4.0177 | 2.0888 | 1.0979 | 2.3538 | 4.6889 | 6.1348 | 6.0332 | 4.4347 | 1.7872 | 1.7926 | H16 | 2.7180 | 2.8274 | 4.1664 | 5.1116 | 5.0418 | 4.0177 | 2.0888 | 1.0979 | 2.3538 | 4.6889 | 6.1348 | 6.0332 | 4.4347 | 1.7872 | 1.7926 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 119.300 | C1 | C2 | H9 | 121.435 | |
C1 | C6 | C5 | 120.075 | C1 | C6 | H13 | 118.367 | |
C1 | O7 | C8 | 117.829 | C2 | C1 | C6 | 119.955 | |
C2 | C1 | O7 | 125.016 | C2 | C3 | C4 | 121.021 | |
C2 | C3 | H10 | 118.995 | C3 | C2 | H9 | 119.265 | |
C3 | C4 | C5 | 119.204 | C3 | C4 | H11 | 120.392 | |
C4 | C3 | H10 | 119.983 | C4 | C5 | C6 | 120.444 | |
C4 | C5 | H12 | 120.121 | C5 | C4 | H11 | 120.404 | |
C5 | C6 | H13 | 121.557 | C6 | C1 | O7 | 115.029 | |
C6 | C5 | H12 | 119.435 | O7 | C8 | H14 | 105.696 | |
O7 | C8 | H15 | 111.432 | O7 | C8 | H16 | 111.432 | |
H14 | C8 | H15 | 109.375 | H14 | C8 | H16 | 109.375 | |
H15 | C8 | H16 | 109.441 |