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 | -556.470080 |
Energy at 298.15K | -556.480718 |
Nuclear repulsion energy | 231.569003 |
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 | 3158 | 3025 | 25.43 | |||
2 | A | 3149 | 3016 | 25.35 | |||
3 | A | 3137 | 3005 | 41.90 | |||
4 | A | 3131 | 2999 | 42.59 | |||
5 | A | 3126 | 2994 | 8.13 | |||
6 | A | 3088 | 2957 | 24.66 | |||
7 | A | 3050 | 2921 | 27.70 | |||
8 | A | 3046 | 2917 | 3.88 | |||
9 | A | 3044 | 2915 | 28.92 | |||
10 | A | 2536 | 2429 | 55.10 | |||
11 | A | 1549 | 1483 | 19.00 | |||
12 | A | 1546 | 1481 | 6.61 | |||
13 | A | 1536 | 1471 | 6.14 | |||
14 | A | 1530 | 1466 | 0.36 | |||
15 | A | 1514 | 1450 | 4.92 | |||
16 | A | 1463 | 1402 | 12.32 | |||
17 | A | 1446 | 1384 | 12.44 | |||
18 | A | 1402 | 1343 | 3.15 | |||
19 | A | 1382 | 1324 | 1.83 | |||
20 | A | 1311 | 1256 | 28.46 | |||
21 | A | 1268 | 1215 | 3.10 | |||
22 | A | 1226 | 1174 | 7.29 | |||
23 | A | 1168 | 1119 | 4.72 | |||
24 | A | 1110 | 1063 | 3.59 | |||
25 | A | 996 | 954 | 0.09 | |||
26 | A | 991 | 949 | 4.15 | |||
27 | A | 964 | 924 | 3.87 | |||
28 | A | 898 | 860 | 2.51 | |||
29 | A | 889 | 852 | 4.63 | |||
30 | A | 793 | 759 | 7.00 | |||
31 | A | 705 | 676 | 4.28 | |||
32 | A | 431 | 413 | 0.34 | |||
33 | A | 397 | 380 | 1.75 | |||
34 | A | 337 | 323 | 0.43 | |||
35 | A | 248 | 237 | 0.28 | |||
36 | A | 221 | 212 | 0.21 | |||
37 | A | 203 | 195 | 3.30 | |||
38 | A | 152 | 146 | 19.18 | |||
39 | A | 85 | 82 | 15.57 |
A | B | C |
---|---|---|
0.24453 | 0.06922 | 0.05803 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.011 | 1.456 | 0.169 |
H2 | 0.102 | 2.032 | -0.035 |
H3 | 1.189 | 1.482 | 1.252 |
H4 | 1.850 | 1.960 | -0.323 |
S5 | -1.940 | 0.066 | -0.128 |
H6 | -2.743 | -0.895 | 0.443 |
C7 | 2.189 | -0.772 | -0.068 |
H8 | 2.127 | -1.798 | -0.449 |
H9 | 3.035 | -0.280 | -0.561 |
H10 | 2.411 | -0.820 | 1.006 |
C11 | -0.278 | -0.736 | 0.338 |
H12 | -0.310 | -1.776 | -0.001 |
H13 | -0.182 | -0.713 | 1.428 |
C14 | 0.887 | 0.007 | -0.323 |
H15 | 0.703 | 0.022 | -1.408 |
C1 | H2 | H3 | H4 | S5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0947 | 1.0978 | 1.0960 | 3.2746 | 4.4371 | 2.5313 | 3.4949 | 2.7648 | 2.8003 | 2.5483 | 3.4950 | 2.7765 | 1.5351 | 2.1538 | H2 | 1.0947 | 1.7720 | 1.7730 | 2.8359 | 4.1096 | 3.4952 | 4.3515 | 3.7711 | 3.8140 | 2.8187 | 3.8298 | 3.1230 | 2.1905 | 2.5075 | H3 | 1.0978 | 1.7720 | 1.7736 | 3.7012 | 4.6652 | 2.7965 | 3.8116 | 3.1302 | 2.6177 | 2.8122 | 3.7984 | 2.5936 | 2.1790 | 3.0731 | H4 | 1.0960 | 1.7730 | 1.7736 | 4.2411 | 5.4617 | 2.7641 | 3.7697 | 2.5446 | 3.1318 | 3.4978 | 4.3271 | 3.7865 | 2.1771 | 2.4997 | S5 | 3.2746 | 2.8359 | 3.7012 | 4.2411 | 1.3764 | 4.2136 | 4.4848 | 5.0057 | 4.5824 | 1.9029 | 2.4623 | 2.4733 | 2.8342 | 2.9371 | H6 | 4.4371 | 4.1096 | 4.6652 | 5.4617 | 1.3764 | 4.9598 | 5.0319 | 5.8966 | 5.1846 | 2.4716 | 2.6243 | 2.7496 | 3.8178 | 4.0175 | C7 | 2.5313 | 3.4952 | 2.7965 | 2.7641 | 4.2136 | 4.9598 | 1.0964 | 1.0959 | 1.0976 | 2.5010 | 2.6946 | 2.8045 | 1.5387 | 2.1526 | H8 | 3.4949 | 4.3515 | 3.8116 | 3.7697 | 4.4848 | 5.0319 | 1.0964 | 1.7728 | 1.7759 | 2.7442 | 2.4782 | 3.1674 | 2.1932 | 2.5013 | H9 | 2.7648 | 3.7711 | 3.1302 | 2.5446 | 5.0057 | 5.8966 | 1.0959 | 1.7728 | 1.7716 | 3.4635 | 3.7075 | 3.8074 | 2.1801 | 2.4991 | H10 | 2.8003 | 3.8140 | 2.6177 | 3.1318 | 4.5824 | 5.1846 | 1.0976 | 1.7759 | 1.7716 | 2.7721 | 3.0545 | 2.6292 | 2.1849 | 3.0744 | C11 | 2.5483 | 2.8187 | 2.8122 | 3.4978 | 1.9029 | 2.4716 | 2.5010 | 2.7442 | 3.4635 | 2.7721 | 1.0935 | 1.0948 | 1.5323 | 2.1415 | H12 | 3.4950 | 3.8298 | 3.7984 | 4.3271 | 2.4623 | 2.6243 | 2.6946 | 2.4782 | 3.7075 | 3.0545 | 1.0935 | 1.7852 | 2.1717 | 2.4979 | H13 | 2.7765 | 3.1230 | 2.5936 | 3.7865 | 2.4733 | 2.7496 | 2.8045 | 3.1674 | 3.8074 | 2.6292 | 1.0948 | 1.7852 | 2.1747 | 3.0606 | C14 | 1.5351 | 2.1905 | 2.1790 | 2.1771 | 2.8342 | 3.8178 | 1.5387 | 2.1932 | 2.1801 | 2.1849 | 1.5323 | 2.1717 | 2.1747 | 1.1002 | H15 | 2.1538 | 2.5075 | 3.0731 | 2.4997 | 2.9371 | 4.0175 | 2.1526 | 2.5013 | 2.4991 | 3.0744 | 2.1415 | 2.4979 | 3.0606 | 1.1002 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C7 | 110.877 | C1 | C14 | C11 | 112.358 | |
C1 | C14 | H15 | 108.500 | H2 | C1 | H3 | 107.847 | |
H2 | C1 | H4 | 108.062 | H2 | C1 | C14 | 111.721 | |
H3 | C1 | H4 | 107.893 | H3 | C1 | C14 | 110.609 | |
H4 | C1 | C14 | 110.571 | S5 | C11 | H12 | 107.422 | |
S5 | C11 | H13 | 108.145 | S5 | C11 | C14 | 110.727 | |
H6 | S5 | C11 | 96.507 | C7 | C14 | C11 | 109.055 | |
C7 | C14 | H15 | 108.166 | H8 | C7 | H9 | 107.926 | |
H8 | C7 | H10 | 108.077 | H8 | C7 | C14 | 111.574 | |
H9 | C7 | H10 | 107.732 | H9 | C7 | C14 | 110.557 | |
H10 | C7 | C14 | 110.832 | C11 | C14 | H15 | 107.749 | |
H12 | C11 | H13 | 109.331 | H12 | C11 | C14 | 110.481 | |
H13 | C11 | C14 | 110.643 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.467 | |||
2 | H | 0.186 | |||
3 | H | 0.154 | |||
4 | H | 0.158 | |||
5 | S | 0.003 | |||
6 | H | 0.054 | |||
7 | C | -0.467 | |||
8 | H | 0.158 | |||
9 | H | 0.166 | |||
10 | H | 0.158 | |||
11 | C | -0.524 | |||
12 | H | 0.195 | |||
13 | H | 0.194 | |||
14 | C | -0.146 | |||
15 | H | 0.177 |
x | y | z | Total | |
---|---|---|---|---|
1.265 | -1.436 | 0.796 | 2.073 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 205.747 |
---|---|
(<r2>)1/2 | 14.344 |