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 | -630.440219 |
Energy at 298.15K | -630.448666 |
HF Energy | -630.080343 |
Nuclear repulsion energy | 293.041809 |
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 | 3168 | 3039 | 6.74 | |||
2 | A | 3145 | 3017 | 24.62 | |||
3 | A | 3135 | 3008 | 3.46 | |||
4 | A | 3130 | 3003 | 18.95 | |||
5 | A | 3122 | 2996 | 0.08 | |||
6 | A | 3079 | 2954 | 16.69 | |||
7 | A | 3065 | 2940 | 1.21 | |||
8 | A | 3059 | 2935 | 21.57 | |||
9 | A | 1749 | 1678 | 287.91 | |||
10 | A | 1517 | 1455 | 2.89 | |||
11 | A | 1508 | 1447 | 9.49 | |||
12 | A | 1498 | 1437 | 0.91 | |||
13 | A | 1489 | 1429 | 12.30 | |||
14 | A | 1475 | 1415 | 20.68 | |||
15 | A | 1426 | 1368 | 3.38 | |||
16 | A | 1392 | 1335 | 18.79 | |||
17 | A | 1305 | 1252 | 21.43 | |||
18 | A | 1283 | 1231 | 0.00 | |||
19 | A | 1155 | 1108 | 149.11 | |||
20 | A | 1082 | 1038 | 3.51 | |||
21 | A | 1053 | 1010 | 0.07 | |||
22 | A | 1031 | 989 | 1.10 | |||
23 | A | 1000 | 959 | 3.18 | |||
24 | A | 950 | 912 | 54.48 | |||
25 | A | 799 | 767 | 3.59 | |||
26 | A | 697 | 669 | 0.23 | |||
27 | A | 640 | 614 | 65.94 | |||
28 | A | 517 | 496 | 1.79 | |||
29 | A | 446 | 428 | 3.14 | |||
30 | A | 373 | 358 | 1.45 | |||
31 | A | 304 | 292 | 1.07 | |||
32 | A | 250 | 240 | 0.10 | |||
33 | A | 160 | 153 | 0.95 | |||
34 | A | 147 | 141 | 0.04 | |||
35 | A | 89 | 85 | 0.40 | |||
36 | A | 59 | 56 | 0.08 |
A | B | C |
---|---|---|
0.21452 | 0.05445 | 0.04450 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 2.359 | -0.814 | 0.000 |
C2 | 1.408 | -0.072 | -0.000 |
S3 | -0.233 | -0.812 | -0.000 |
H4 | 1.038 | 1.853 | -0.880 |
H5 | 2.576 | 1.690 | -0.000 |
H6 | 1.039 | 1.853 | 0.880 |
C7 | 1.522 | 1.431 | -0.000 |
H8 | -1.232 | 1.205 | 0.884 |
H9 | -1.232 | 1.205 | -0.884 |
C10 | -1.405 | 0.596 | -0.000 |
H11 | -3.006 | -0.570 | -0.881 |
H12 | -3.539 | 0.862 | 0.000 |
H13 | -3.006 | -0.570 | 0.882 |
C14 | -2.823 | 0.042 | 0.000 |
O1 | C2 | S3 | H4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2064 | 2.5922 | 3.1036 | 2.5127 | 3.1032 | 2.3957 | 4.2135 | 4.2139 | 4.0195 | 5.4431 | 6.1320 | 5.4428 | 5.2524 | C2 | 1.2064 | 1.7995 | 2.1490 | 2.1144 | 2.1490 | 1.5075 | 3.0627 | 3.0629 | 2.8907 | 4.5283 | 5.0342 | 4.5282 | 4.2320 | S3 | 2.5922 | 1.7995 | 3.0813 | 3.7617 | 3.0815 | 2.8476 | 2.4185 | 2.4185 | 1.8319 | 2.9202 | 3.7062 | 2.9202 | 2.7272 | H4 | 3.1036 | 2.1490 | 3.0813 | 1.7790 | 1.7593 | 1.0889 | 2.9470 | 2.3613 | 2.8853 | 4.7148 | 4.7654 | 5.0329 | 4.3549 | H5 | 2.5127 | 2.1144 | 3.7617 | 1.7790 | 1.7790 | 1.0859 | 3.9394 | 3.9395 | 4.1286 | 6.0864 | 6.1710 | 6.0864 | 5.6450 | H6 | 3.1032 | 2.1490 | 3.0815 | 1.7593 | 1.7790 | 1.0889 | 2.3615 | 2.9476 | 2.8856 | 5.0333 | 4.7657 | 4.7149 | 4.3552 | C7 | 2.3957 | 1.5075 | 2.8476 | 1.0889 | 1.0859 | 1.0889 | 2.9008 | 2.9010 | 3.0433 | 5.0279 | 5.0925 | 5.0278 | 4.5611 | H8 | 4.2135 | 3.0627 | 2.4185 | 2.9470 | 3.9394 | 2.3615 | 2.9008 | 1.7681 | 1.0875 | 3.0682 | 2.4943 | 2.5093 | 2.1600 | H9 | 4.2139 | 3.0629 | 2.4185 | 2.3613 | 3.9395 | 2.9476 | 2.9010 | 1.7681 | 1.0875 | 2.5093 | 2.4942 | 3.0682 | 2.1600 | C10 | 4.0195 | 2.8907 | 1.8319 | 2.8853 | 4.1286 | 2.8856 | 3.0433 | 1.0875 | 1.0875 | 2.1678 | 2.1508 | 2.1678 | 1.5224 | H11 | 5.4431 | 4.5283 | 2.9202 | 4.7148 | 6.0864 | 5.0333 | 5.0279 | 3.0682 | 2.5093 | 2.1678 | 1.7641 | 1.7633 | 1.0884 | H12 | 6.1320 | 5.0342 | 3.7062 | 4.7654 | 6.1710 | 4.7657 | 5.0925 | 2.4943 | 2.4942 | 2.1508 | 1.7641 | 1.7641 | 1.0893 | H13 | 5.4428 | 4.5282 | 2.9202 | 5.0329 | 6.0864 | 4.7149 | 5.0278 | 2.5093 | 3.0682 | 2.1678 | 1.7633 | 1.7641 | 1.0884 | C14 | 5.2524 | 4.2320 | 2.7272 | 4.3549 | 5.6450 | 4.3552 | 4.5611 | 2.1600 | 2.1600 | 1.5224 | 1.0884 | 1.0893 | 1.0884 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | S3 | 117.814 | O1 | C2 | C7 | 123.573 | |
C2 | S3 | C10 | 105.502 | C2 | C7 | H4 | 110.695 | |
C2 | C7 | H5 | 108.131 | C2 | C7 | H6 | 110.690 | |
S3 | C2 | C7 | 118.613 | S3 | C10 | H8 | 109.205 | |
S3 | C10 | H9 | 109.205 | S3 | C10 | C14 | 108.438 | |
H4 | C7 | H5 | 109.775 | H4 | C7 | H6 | 107.777 | |
H5 | C7 | H6 | 109.773 | H8 | C10 | H9 | 108.762 | |
H8 | C10 | C14 | 110.603 | H9 | C10 | C14 | 110.603 | |
C10 | C14 | H11 | 111.174 | C10 | C14 | H12 | 109.771 | |
C10 | C14 | H13 | 111.174 | H11 | C14 | H12 | 108.209 | |
H11 | C14 | H13 | 108.202 | H12 | C14 | H13 | 108.209 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.301 | |||
2 | C | 0.228 | |||
3 | S | -0.052 | |||
4 | H | 0.112 | |||
5 | H | 0.137 | |||
6 | H | 0.112 | |||
7 | C | -0.309 | |||
8 | H | 0.113 | |||
9 | H | 0.113 | |||
10 | C | -0.175 | |||
11 | H | 0.111 | |||
12 | H | 0.109 | |||
13 | H | 0.111 | |||
14 | C | -0.309 |
x | y | z | |
---|---|---|---|
x | 14.078 | 0.021 | 0.001 |
y | 0.021 | 9.985 | 0.000 |
z | 0.001 | 0.000 | 7.316 |
<r2> | 251.333 |
---|---|
(<r2>)1/2 | 15.853 |