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 | -594.749443 |
Energy at 298.15K | -594.761472 |
HF Energy | -594.749443 |
Nuclear repulsion energy | 313.229530 |
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 | 3148 | 3011 | 17.16 | |||
2 | A | 3142 | 3005 | 14.31 | |||
3 | A | 3128 | 2992 | 35.93 | |||
4 | A | 3123 | 2987 | 30.41 | |||
5 | A | 3112 | 2977 | 25.09 | |||
6 | A | 3089 | 2954 | 16.60 | |||
7 | A | 3086 | 2952 | 50.29 | |||
8 | A | 3070 | 2936 | 31.79 | |||
9 | A | 3058 | 2925 | 10.64 | |||
10 | A | 3048 | 2915 | 24.31 | |||
11 | A | 1523 | 1457 | 8.42 | |||
12 | A | 1520 | 1454 | 0.78 | |||
13 | A | 1502 | 1437 | 5.81 | |||
14 | A | 1499 | 1434 | 6.07 | |||
15 | A | 1487 | 1423 | 5.08 | |||
16 | A | 1424 | 1362 | 11.18 | |||
17 | A | 1379 | 1319 | 3.73 | |||
18 | A | 1353 | 1294 | 1.60 | |||
19 | A | 1329 | 1272 | 3.23 | |||
20 | A | 1309 | 1252 | 6.86 | |||
21 | A | 1275 | 1219 | 14.43 | |||
22 | A | 1248 | 1194 | 4.75 | |||
23 | A | 1199 | 1147 | 2.48 | |||
24 | A | 1150 | 1100 | 0.29 | |||
25 | A | 1095 | 1048 | 1.96 | |||
26 | A | 1083 | 1036 | 0.90 | |||
27 | A | 1053 | 1008 | 0.39 | |||
28 | A | 1009 | 965 | 2.35 | |||
29 | A | 978 | 935 | 0.18 | |||
30 | A | 944 | 903 | 0.69 | |||
31 | A | 918 | 878 | 4.57 | |||
32 | A | 871 | 833 | 1.07 | |||
33 | A | 813 | 777 | 1.60 | |||
34 | A | 731 | 699 | 5.43 | |||
35 | A | 701 | 671 | 2.74 | |||
36 | A | 620 | 593 | 0.83 | |||
37 | A | 502 | 480 | 0.12 | |||
38 | A | 392 | 375 | 0.14 | |||
39 | A | 367 | 351 | 0.19 | |||
40 | A | 257 | 246 | 0.05 | |||
41 | A | 210 | 201 | 0.24 | |||
42 | A | 120 | 114 | 2.05 |
A | B | C |
---|---|---|
0.14298 | 0.08652 | 0.07075 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -1.469 | -0.450 | -0.260 |
C2 | 1.906 | -0.303 | -0.805 |
H3 | 1.248 | -0.251 | -1.676 |
H4 | 2.663 | 0.480 | -0.901 |
H5 | 2.416 | -1.269 | -0.837 |
C6 | -0.020 | -1.165 | 0.617 |
H7 | 0.232 | -2.124 | 0.163 |
H8 | -0.288 | -1.332 | 1.662 |
C9 | 1.121 | -0.146 | 0.499 |
H10 | 1.812 | -0.290 | 1.336 |
C11 | -0.759 | 1.242 | -0.316 |
H12 | -1.517 | 1.959 | -0.001 |
H13 | -0.467 | 1.476 | -1.341 |
C14 | 0.448 | 1.228 | 0.623 |
H15 | 0.103 | 1.370 | 1.652 |
H16 | 1.140 | 2.043 | 0.389 |
S1 | C2 | H3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | C11 | H12 | H13 | C14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 3.4219 | 3.0706 | 4.2842 | 4.0127 | 1.8383 | 2.4241 | 2.4219 | 2.7160 | 3.6522 | 1.8359 | 2.4237 | 2.4254 | 2.6967 | 3.0725 | 3.6666 | C2 | 3.4219 | 1.0928 | 1.0936 | 1.0930 | 2.5445 | 2.6557 | 3.4580 | 1.5300 | 2.1432 | 3.1187 | 4.1803 | 3.0136 | 2.5512 | 3.4762 | 2.7408 | H3 | 3.0706 | 1.0928 | 1.7718 | 1.7623 | 2.7753 | 2.8145 | 3.8302 | 2.1813 | 3.0649 | 2.8474 | 3.9159 | 2.4569 | 2.8486 | 3.8748 | 3.0882 | H4 | 4.2842 | 1.0936 | 1.7718 | 1.7670 | 3.4943 | 3.7176 | 4.3084 | 2.1748 | 2.5142 | 3.5548 | 4.5244 | 3.3147 | 2.7911 | 3.7233 | 2.5349 | H5 | 4.0127 | 1.0930 | 1.7623 | 1.7670 | 2.8394 | 2.5496 | 3.6826 | 2.1733 | 2.4584 | 4.0814 | 5.1561 | 4.0127 | 3.4987 | 4.3020 | 3.7543 | C6 | 1.8383 | 2.5445 | 2.7753 | 3.4943 | 2.8394 | 1.0911 | 1.0913 | 1.5342 | 2.1536 | 2.6846 | 3.5184 | 3.3175 | 2.4383 | 2.7406 | 3.4182 | H7 | 2.4241 | 2.6557 | 2.8145 | 3.7176 | 2.5496 | 1.0911 | 1.7731 | 2.1943 | 2.6894 | 3.5413 | 4.4450 | 3.9635 | 3.3905 | 3.8003 | 4.2701 | H8 | 2.4219 | 3.4580 | 3.8302 | 4.3084 | 3.6826 | 1.0913 | 1.7731 | 2.1784 | 2.3669 | 3.2800 | 3.8868 | 4.1151 | 2.8597 | 2.7308 | 3.8794 | C9 | 2.7160 | 1.5300 | 2.1813 | 2.1748 | 2.1733 | 1.5342 | 2.1943 | 2.1784 | 1.0953 | 2.4744 | 3.4111 | 2.9216 | 1.5350 | 2.1594 | 2.1911 | H10 | 3.6522 | 2.1432 | 3.0649 | 2.5142 | 2.4584 | 2.1536 | 2.6894 | 2.3669 | 1.0953 | 3.4185 | 4.2339 | 3.9345 | 2.1623 | 2.4035 | 2.6058 | C11 | 1.8359 | 3.1187 | 2.8474 | 3.5548 | 4.0814 | 2.6846 | 3.5413 | 3.2800 | 2.4744 | 3.4185 | 1.0897 | 1.0913 | 1.5291 | 2.1519 | 2.1783 | H12 | 2.4237 | 4.1803 | 3.9159 | 4.5244 | 5.1561 | 3.5184 | 4.4450 | 3.8868 | 3.4111 | 4.2339 | 1.0897 | 1.7693 | 2.1868 | 2.3877 | 2.6865 | H13 | 2.4254 | 3.0136 | 2.4569 | 3.3147 | 4.0127 | 3.3175 | 3.9635 | 4.1151 | 2.9216 | 3.9345 | 1.0913 | 1.7693 | 2.1807 | 3.0483 | 2.4285 | C14 | 2.6967 | 2.5512 | 2.8486 | 2.7911 | 3.4987 | 2.4383 | 3.3905 | 2.8597 | 1.5350 | 2.1623 | 1.5291 | 2.1868 | 2.1807 | 1.0942 | 1.0941 | H15 | 3.0725 | 3.4762 | 3.8748 | 3.7233 | 4.3020 | 2.7406 | 3.8003 | 2.7308 | 2.1594 | 2.4035 | 2.1519 | 2.3877 | 3.0483 | 1.0942 | 1.7669 | H16 | 3.6666 | 2.7408 | 3.0882 | 2.5349 | 3.7543 | 3.4182 | 4.2701 | 3.8794 | 2.1911 | 2.6058 | 2.1783 | 2.6865 | 2.4285 | 1.0941 | 1.7669 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C6 | H7 | 109.005 | S1 | C6 | H8 | 108.834 | |
S1 | C6 | C9 | 106.938 | S1 | C11 | H12 | 109.212 | |
S1 | C11 | H13 | 109.248 | S1 | C11 | C14 | 106.172 | |
C2 | C9 | C6 | 112.276 | C2 | C9 | H10 | 108.312 | |
C2 | C9 | C14 | 112.688 | H3 | C2 | H4 | 108.267 | |
H3 | C2 | H5 | 107.458 | H3 | C2 | C9 | 111.452 | |
H4 | C2 | H5 | 107.820 | H4 | C2 | C9 | 110.889 | |
H5 | C2 | C9 | 110.804 | C6 | S1 | C11 | 93.885 | |
C6 | C9 | H10 | 108.823 | C6 | C9 | C14 | 105.201 | |
H7 | C6 | H8 | 108.670 | H7 | C6 | C9 | 112.305 | |
H8 | C6 | C9 | 111.010 | C9 | C14 | C11 | 107.716 | |
C9 | C14 | H15 | 109.283 | C9 | C14 | H16 | 111.806 | |
H10 | C9 | C14 | 109.449 | C11 | C14 | H15 | 109.107 | |
C11 | C14 | H16 | 111.200 | H12 | C11 | H13 | 108.430 | |
H12 | C11 | C14 | 112.155 | H13 | C11 | C14 | 111.561 | |
H15 | C14 | H16 | 107.693 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.057 | |||
2 | C | -0.291 | |||
3 | H | 0.133 | |||
4 | H | 0.119 | |||
5 | H | 0.122 | |||
6 | C | -0.345 | |||
7 | H | 0.159 | |||
8 | H | 0.164 | |||
9 | C | -0.249 | |||
10 | H | 0.139 | |||
11 | C | -0.366 | |||
12 | H | 0.165 | |||
13 | H | 0.158 | |||
14 | C | -0.240 | |||
15 | H | 0.141 | |||
16 | H | 0.134 |
x | y | z | Total | |
---|---|---|---|---|
1.992 | 0.812 | 0.694 | 2.261 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.343 | 0.142 | 0.467 |
y | 0.142 | 10.817 | -0.246 |
z | 0.467 | -0.246 | 9.062 |
<r2> | 194.507 |
---|---|
(<r2>)1/2 | 13.947 |