Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -592.680217 |
Energy at 298.15K | -592.692399 |
HF Energy | -592.680217 |
Nuclear repulsion energy | 311.477523 |
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 | 3302 | 2967 | 26.53 | |||
2 | A | 3285 | 2952 | 51.73 | |||
3 | A | 3265 | 2933 | 59.42 | |||
4 | A | 3263 | 2932 | 54.86 | |||
5 | A | 3254 | 2923 | 23.92 | |||
6 | A | 3245 | 2915 | 30.14 | |||
7 | A | 3231 | 2903 | 6.82 | |||
8 | A | 3215 | 2889 | 26.20 | |||
9 | A | 3207 | 2881 | 56.78 | |||
10 | A | 3201 | 2876 | 14.69 | |||
11 | A | 1658 | 1490 | 1.02 | |||
12 | A | 1643 | 1476 | 5.05 | |||
13 | A | 1637 | 1470 | 2.81 | |||
14 | A | 1636 | 1470 | 3.70 | |||
15 | A | 1632 | 1467 | 2.53 | |||
16 | A | 1566 | 1407 | 1.81 | |||
17 | A | 1525 | 1371 | 1.45 | |||
18 | A | 1495 | 1344 | 0.89 | |||
19 | A | 1458 | 1310 | 0.92 | |||
20 | A | 1445 | 1298 | 6.62 | |||
21 | A | 1420 | 1276 | 34.34 | |||
22 | A | 1361 | 1223 | 4.12 | |||
23 | A | 1322 | 1188 | 4.02 | |||
24 | A | 1272 | 1143 | 0.91 | |||
25 | A | 1203 | 1081 | 0.18 | |||
26 | A | 1180 | 1060 | 1.92 | |||
27 | A | 1131 | 1016 | 4.23 | |||
28 | A | 1107 | 994 | 0.44 | |||
29 | A | 1061 | 953 | 2.09 | |||
30 | A | 1036 | 931 | 2.57 | |||
31 | A | 962 | 864 | 0.61 | |||
32 | A | 939 | 844 | 1.65 | |||
33 | A | 914 | 821 | 1.73 | |||
34 | A | 755 | 679 | 3.80 | |||
35 | A | 693 | 623 | 4.71 | |||
36 | A | 570 | 512 | 0.39 | |||
37 | A | 499 | 448 | 0.07 | |||
38 | A | 442 | 397 | 0.62 | |||
39 | A | 307 | 276 | 0.84 | |||
40 | A | 272 | 245 | 0.10 | |||
41 | A | 257 | 231 | 0.23 | |||
42 | A | 95 | 85 | 1.69 |
A | B | C |
---|---|---|
0.14098 | 0.09290 | 0.06134 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.273 | 0.128 | 0.210 |
H2 | -2.223 | 0.016 | 1.287 |
H3 | -2.840 | 1.027 | -0.019 |
H4 | -2.821 | -0.719 | -0.191 |
S5 | 0.120 | -1.289 | -0.067 |
C6 | 1.666 | -0.374 | 0.279 |
H7 | 2.488 | -0.840 | -0.247 |
H8 | 1.876 | -0.417 | 1.340 |
C9 | -0.877 | 0.222 | -0.396 |
H10 | -0.968 | 0.323 | -1.471 |
C11 | 1.422 | 1.068 | -0.175 |
H12 | 1.589 | 1.147 | -1.245 |
H13 | 2.107 | 1.752 | 0.316 |
C14 | -0.037 | 1.383 | 0.144 |
H15 | -0.358 | 2.325 | -0.292 |
H16 | -0.171 | 1.458 | 1.220 |
C1 | H2 | H3 | H4 | S5 | C6 | H7 | H8 | C9 | H10 | C11 | H12 | H13 | C14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0843 | 1.0868 | 1.0847 | 2.7948 | 3.9722 | 4.8804 | 4.3348 | 1.5244 | 2.1372 | 3.8325 | 4.2512 | 4.6729 | 2.5652 | 2.9578 | 2.6854 | H2 | 1.0843 | 1.7625 | 1.7556 | 3.0045 | 4.0368 | 5.0285 | 4.1221 | 2.1643 | 3.0458 | 4.0657 | 4.7139 | 4.7649 | 2.8199 | 3.3618 | 2.5087 | H3 | 1.0868 | 1.7625 | 1.7539 | 3.7582 | 4.7283 | 5.6501 | 5.1155 | 2.1538 | 2.4714 | 4.2650 | 4.5968 | 5.0107 | 2.8297 | 2.8142 | 2.9741 | H4 | 1.0847 | 1.7556 | 1.7539 | 2.9979 | 4.5248 | 5.3109 | 4.9491 | 2.1689 | 2.4815 | 4.6037 | 4.9029 | 5.5357 | 3.5040 | 3.9165 | 3.7082 | S5 | 2.7948 | 3.0045 | 3.7582 | 2.9979 | 1.8300 | 2.4177 | 2.4134 | 1.8405 | 2.3986 | 2.6949 | 3.0793 | 3.6531 | 2.6853 | 3.6522 | 3.0474 | C6 | 3.9722 | 4.0368 | 4.7283 | 4.5248 | 1.8300 | 1.0815 | 1.0824 | 2.6987 | 3.2386 | 1.5314 | 2.1551 | 2.1721 | 2.4515 | 3.4218 | 2.7599 | H7 | 4.8804 | 5.0285 | 5.6501 | 5.3109 | 2.4177 | 1.0815 | 1.7535 | 3.5325 | 3.8462 | 2.1861 | 2.3981 | 2.6795 | 3.3871 | 4.2561 | 3.8082 | H8 | 4.3348 | 4.1221 | 5.1155 | 4.9491 | 2.4134 | 1.0824 | 1.7535 | 3.3171 | 4.0667 | 2.1695 | 3.0355 | 2.4106 | 2.8867 | 3.8953 | 2.7782 | C9 | 1.5244 | 2.1643 | 2.1538 | 2.1689 | 1.8405 | 2.6987 | 3.5325 | 3.3171 | 1.0840 | 2.4600 | 2.7677 | 3.4282 | 1.5312 | 2.1680 | 2.1533 | H10 | 2.1372 | 3.0458 | 2.4714 | 2.4815 | 2.3986 | 3.2386 | 3.8462 | 4.0667 | 1.0840 | 2.8189 | 2.6957 | 3.8324 | 2.1443 | 2.4015 | 3.0276 | C11 | 3.8325 | 4.0657 | 4.2650 | 4.6037 | 2.6949 | 1.5314 | 2.1861 | 2.1695 | 2.4600 | 2.8189 | 1.0860 | 1.0853 | 1.5269 | 2.1822 | 2.1532 | H12 | 4.2512 | 4.7139 | 4.5968 | 4.9029 | 3.0793 | 2.1551 | 2.3981 | 3.0355 | 2.7677 | 2.6957 | 1.0860 | 1.7520 | 2.1517 | 2.4664 | 3.0448 | H13 | 4.6729 | 4.7649 | 5.0107 | 5.5357 | 3.6531 | 2.1721 | 2.6795 | 2.4106 | 3.4282 | 3.8324 | 1.0853 | 1.7520 | 2.1824 | 2.6022 | 2.4683 | C14 | 2.5652 | 2.8199 | 2.8297 | 3.5040 | 2.6853 | 2.4515 | 3.3871 | 2.8867 | 1.5312 | 2.1443 | 1.5269 | 2.1517 | 2.1824 | 1.0861 | 1.0871 | H15 | 2.9578 | 3.3618 | 2.8142 | 3.9165 | 3.6522 | 3.4218 | 4.2561 | 3.8953 | 2.1680 | 2.4015 | 2.1822 | 2.4664 | 2.6022 | 1.0861 | 1.7537 | H16 | 2.6854 | 2.5087 | 2.9741 | 3.7082 | 3.0474 | 2.7599 | 3.8082 | 2.7782 | 2.1533 | 3.0276 | 2.1532 | 3.0448 | 2.4683 | 1.0871 | 1.7537 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C9 | S5 | 111.979 | C1 | C9 | H10 | 108.873 | |
C1 | C9 | C14 | 114.182 | H2 | C1 | H3 | 108.540 | |
H2 | C1 | H4 | 108.078 | H2 | C1 | C9 | 111.003 | |
H3 | C1 | H4 | 107.744 | H3 | C1 | C9 | 110.017 | |
H4 | C1 | C9 | 111.348 | S5 | C6 | H7 | 109.589 | |
S5 | C6 | H8 | 109.218 | S5 | C6 | C11 | 106.251 | |
S5 | C9 | H10 | 107.367 | S5 | C9 | C14 | 105.214 | |
C6 | S5 | C9 | 94.654 | C6 | C11 | H12 | 109.678 | |
C6 | C11 | H13 | 111.065 | C6 | C11 | C14 | 106.564 | |
H7 | C6 | H8 | 108.261 | H7 | C6 | C11 | 112.440 | |
H8 | C6 | C11 | 111.035 | C9 | C14 | C11 | 107.111 | |
C9 | C14 | H15 | 110.709 | C9 | C14 | H16 | 109.482 | |
H10 | C9 | C14 | 108.961 | C11 | C14 | H15 | 112.162 | |
C11 | C14 | H16 | 109.769 | H12 | C11 | H13 | 107.588 | |
H12 | C11 | C14 | 109.719 | H13 | C11 | C14 | 112.224 | |
H15 | C14 | H16 | 107.598 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.473 | |||
2 | H | 0.175 | |||
3 | H | 0.162 | |||
4 | H | 0.176 | |||
5 | S | 0.096 | |||
6 | C | -0.472 | |||
7 | H | 0.199 | |||
8 | H | 0.192 | |||
9 | C | -0.311 | |||
10 | H | 0.194 | |||
11 | C | -0.323 | |||
12 | H | 0.174 | |||
13 | H | 0.178 | |||
14 | C | -0.314 | |||
15 | H | 0.175 | |||
16 | H | 0.171 |
x | y | z | Total | |
---|---|---|---|---|
0.403 | 2.207 | 0.005 | 2.243 | |
CHELPG | 0.396 | 2.117 | -0.033 | 2.154 |
AIM | -0.217 | 0.526 | 0.282 | 0.635 |
ESP | 0.394 | 2.202 | -0.015 | 2.237 |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.735 | -0.143 | 0.302 |
y | -0.143 | 9.770 | -0.042 |
z | 0.302 | -0.042 | 7.910 |
<r2> | 203.811 |
---|---|
(<r2>)1/2 | 14.276 |