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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -594.304821 |
Energy at 298.15K | |
HF Energy | -594.038643 |
Nuclear repulsion energy | 285.338815 |
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' | 3284 | 3116 | 18.63 | |||
2 | A' | 3203 | 3039 | 3.32 | |||
3 | A' | 3179 | 3016 | 19.63 | |||
4 | A' | 3162 | 3000 | 23.73 | |||
5 | A' | 3089 | 2930 | 23.79 | |||
6 | A' | 3083 | 2925 | 26.97 | |||
7 | A' | 3058 | 2901 | 27.21 | |||
8 | A' | 1738 | 1649 | 17.69 | |||
9 | A' | 1555 | 1475 | 1.68 | |||
10 | A' | 1540 | 1461 | 3.64 | |||
11 | A' | 1521 | 1443 | 10.74 | |||
12 | A' | 1489 | 1413 | 4.90 | |||
13 | A' | 1461 | 1386 | 2.38 | |||
14 | A' | 1367 | 1297 | 4.19 | |||
15 | A' | 1351 | 1282 | 10.90 | |||
16 | A' | 1325 | 1257 | 40.80 | |||
17 | A' | 1112 | 1055 | 4.13 | |||
18 | A' | 1093 | 1037 | 1.35 | |||
19 | A' | 1019 | 966 | 3.62 | |||
20 | A' | 955 | 906 | 2.23 | |||
21 | A' | 770 | 730 | 2.66 | |||
22 | A' | 710 | 673 | 1.11 | |||
23 | A' | 509 | 483 | 0.30 | |||
24 | A' | 340 | 323 | 0.72 | |||
25 | A' | 248 | 235 | 0.19 | |||
26 | A' | 127 | 120 | 0.26 | |||
27 | A" | 3172 | 3010 | 26.74 | |||
28 | A" | 3129 | 2969 | 9.05 | |||
29 | A" | 3095 | 2936 | 17.80 | |||
30 | A" | 1544 | 1465 | 7.20 | |||
31 | A" | 1302 | 1235 | 0.00 | |||
32 | A" | 1210 | 1148 | 1.37 | |||
33 | A" | 1083 | 1027 | 0.09 | |||
34 | A" | 1031 | 978 | 13.85 | |||
35 | A" | 952 | 903 | 5.48 | |||
36 | A" | 939 | 891 | 32.28 | |||
37 | A" | 813 | 771 | 4.05 | |||
38 | A" | 554 | 525 | 10.46 | |||
39 | A" | 254 | 241 | 0.09 | |||
40 | A" | 134 | 127 | 0.66 | |||
41 | A" | 65 | 62 | 0.16 | |||
42 | A" | 17 | 16 | 1.84 |
A | B | C |
---|---|---|
0.32592 | 0.04212 | 0.03809 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -3.807 | -1.218 | 0.000 |
H2 | -2.690 | 0.250 | 0.000 |
C3 | -2.794 | -0.830 | 0.000 |
H4 | -1.913 | -2.731 | 0.000 |
C5 | -1.745 | -1.654 | 0.000 |
H6 | 0.194 | -1.716 | 0.881 |
H7 | 0.194 | -1.716 | -0.881 |
C8 | -0.289 | -1.277 | 0.000 |
S9 | 0.000 | 0.524 | 0.000 |
H10 | 2.177 | -0.040 | 0.885 |
H11 | 2.177 | -0.040 | -0.885 |
C12 | 1.824 | 0.498 | 0.000 |
H13 | 3.456 | 1.911 | 0.000 |
H14 | 2.029 | 2.472 | -0.886 |
H15 | 2.029 | 2.472 | 0.886 |
C16 | 2.363 | 1.926 | 0.000 |
H1 | H2 | C3 | H4 | C5 | H6 | H7 | C8 | S9 | H10 | H11 | C12 | H13 | H14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.8450 | 1.0849 | 2.4246 | 2.1082 | 4.1274 | 4.1274 | 3.5185 | 4.1867 | 6.1632 | 6.1632 | 5.8868 | 7.9089 | 6.9613 | 6.9613 | 6.9248 | H2 | 1.8450 | 1.0852 | 3.0806 | 2.1261 | 3.5999 | 3.5999 | 2.8450 | 2.7037 | 4.9553 | 4.9553 | 4.5206 | 6.3666 | 5.2902 | 5.2902 | 5.3233 | C3 | 1.0849 | 1.0852 | 2.0953 | 1.3344 | 3.2389 | 3.2389 | 2.5444 | 3.1048 | 5.1109 | 5.1109 | 4.8052 | 6.8251 | 5.9117 | 5.9117 | 5.8471 | H4 | 2.4246 | 3.0806 | 2.0953 | 1.0894 | 2.4988 | 2.4988 | 2.1792 | 3.7749 | 4.9750 | 4.9750 | 4.9381 | 7.0974 | 6.5870 | 6.5870 | 6.3216 | C5 | 2.1082 | 2.1261 | 1.3344 | 1.0894 | 2.1305 | 2.1305 | 1.5036 | 2.7907 | 4.3327 | 4.3327 | 4.1674 | 6.3059 | 5.6614 | 5.6614 | 5.4489 | H6 | 4.1274 | 3.5999 | 3.2389 | 2.4988 | 2.1305 | 1.7623 | 1.0968 | 2.4147 | 2.5966 | 3.1406 | 2.8869 | 4.9575 | 4.9019 | 4.5724 | 4.3293 | H7 | 4.1274 | 3.5999 | 3.2389 | 2.4988 | 2.1305 | 1.7623 | 1.0968 | 2.4147 | 3.1406 | 2.5966 | 2.8869 | 4.9575 | 4.5724 | 4.9019 | 4.3293 | C8 | 3.5185 | 2.8450 | 2.5444 | 2.1792 | 1.5036 | 1.0968 | 1.0968 | 1.8237 | 2.8978 | 2.8978 | 2.7595 | 4.9187 | 4.4958 | 4.4958 | 4.1582 | S9 | 4.1867 | 2.7037 | 3.1048 | 3.7749 | 2.7907 | 2.4147 | 2.4147 | 1.8237 | 2.4169 | 2.4169 | 1.8242 | 3.7244 | 2.9490 | 2.9490 | 2.7475 | H10 | 6.1632 | 4.9553 | 5.1109 | 4.9750 | 4.3327 | 2.5966 | 3.1406 | 2.8978 | 2.4169 | 1.7709 | 1.0944 | 2.4954 | 3.0770 | 2.5163 | 2.1638 | H11 | 6.1632 | 4.9553 | 5.1109 | 4.9750 | 4.3327 | 3.1406 | 2.5966 | 2.8978 | 2.4169 | 1.7709 | 1.0944 | 2.4954 | 2.5163 | 3.0770 | 2.1638 | C12 | 5.8868 | 4.5206 | 4.8052 | 4.9381 | 4.1674 | 2.8869 | 2.8869 | 2.7595 | 1.8242 | 1.0944 | 1.0944 | 2.1593 | 2.1735 | 2.1735 | 1.5263 | H13 | 7.9089 | 6.3666 | 6.8251 | 7.0974 | 6.3059 | 4.9575 | 4.9575 | 4.9187 | 3.7244 | 2.4954 | 2.4954 | 2.1593 | 1.7710 | 1.7710 | 1.0935 | H14 | 6.9613 | 5.2902 | 5.9117 | 6.5870 | 5.6614 | 4.9019 | 4.5724 | 4.4958 | 2.9490 | 3.0770 | 2.5163 | 2.1735 | 1.7710 | 1.7711 | 1.0928 | H15 | 6.9613 | 5.2902 | 5.9117 | 6.5870 | 5.6614 | 4.5724 | 4.9019 | 4.4958 | 2.9490 | 2.5163 | 3.0770 | 2.1735 | 1.7710 | 1.7711 | 1.0928 | C16 | 6.9248 | 5.3233 | 5.8471 | 6.3216 | 5.4489 | 4.3293 | 4.3293 | 4.1582 | 2.7475 | 2.1638 | 2.1638 | 1.5263 | 1.0935 | 1.0928 | 1.0928 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 116.463 | H1 | C3 | C5 | 120.900 | |
H2 | C3 | C5 | 122.637 | C3 | C5 | H4 | 119.293 | |
C3 | C5 | C8 | 127.307 | H4 | C5 | C8 | 113.400 | |
C5 | C8 | H6 | 109.027 | C5 | C8 | H7 | 109.027 | |
C5 | C8 | S9 | 113.667 | H6 | C8 | H7 | 106.910 | |
H6 | C8 | S9 | 108.996 | H7 | C8 | S9 | 108.996 | |
C8 | S9 | C12 | 98.309 | S9 | C12 | H10 | 109.247 | |
S9 | C12 | H11 | 109.247 | S9 | C12 | C16 | 109.858 | |
H10 | C12 | H11 | 108.014 | H10 | C12 | C16 | 110.220 | |
H11 | C12 | C16 | 110.220 | C12 | C16 | H13 | 109.914 | |
C12 | C16 | H14 | 111.089 | C12 | C16 | H15 | 111.089 | |
H13 | C16 | H14 | 108.197 | H13 | C16 | H15 | 108.197 | |
H14 | C16 | H15 | 108.255 |