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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -643.525746 |
Energy at 298.15K | -643.533719 |
HF Energy | -642.461988 |
Nuclear repulsion energy | 282.029457 |
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' | 3632 | 3632 | 51.40 | |||
2 | A' | 3254 | 3254 | 0.03 | |||
3 | A' | 3147 | 3147 | 0.07 | |||
4 | A' | 1633 | 1633 | 46.79 | |||
5 | A' | 1497 | 1497 | 4.46 | |||
6 | A' | 1402 | 1402 | 25.24 | |||
7 | A' | 1244 | 1244 | 169.13 | |||
8 | A' | 1016 | 1016 | 49.70 | |||
9 | A' | 939 | 939 | 104.51 | |||
10 | A' | 789 | 789 | 19.92 | |||
11 | A' | 678 | 678 | 225.02 | |||
12 | A' | 532 | 532 | 55.65 | |||
13 | A' | 511 | 511 | 13.32 | |||
14 | A' | 309 | 309 | 4.65 | |||
15 | A" | 3741 | 3741 | 60.90 | |||
16 | A" | 3264 | 3264 | 0.10 | |||
17 | A" | 1504 | 1504 | 19.11 | |||
18 | A" | 1472 | 1472 | 238.92 | |||
19 | A" | 1127 | 1127 | 0.29 | |||
20 | A" | 997 | 997 | 1.73 | |||
21 | A" | 419 | 419 | 0.06 | |||
22 | A" | 346 | 346 | 3.02 | |||
23 | A" | 236 | 236 | 1.91 | |||
24 | A" | 187 | 187 | 32.61 |
A | B | C |
---|---|---|
0.16251 | 0.14963 | 0.14740 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.650 | -0.063 | 0.000 |
S2 | 0.109 | -0.131 | 0.000 |
N3 | 0.524 | 1.464 | 0.000 |
O4 | 0.524 | -0.686 | 1.246 |
O5 | 0.524 | -0.686 | -1.246 |
H6 | -2.005 | -1.090 | 0.000 |
H7 | -1.986 | 0.452 | 0.894 |
H8 | -1.986 | 0.452 | -0.894 |
H9 | 1.040 | 1.694 | 0.835 |
H10 | 1.040 | 1.694 | -0.835 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7605 | 2.6570 | 2.5819 | 2.5819 | 1.0867 | 1.0852 | 1.0852 | 3.3201 | 3.3201 | S2 | 1.7605 | 1.6484 | 1.4260 | 1.4260 | 2.3221 | 2.3511 | 2.3511 | 2.2126 | 2.2126 | N3 | 2.6570 | 1.6484 | 2.4856 | 2.4856 | 3.5950 | 2.8498 | 2.8498 | 1.0084 | 1.0084 | O4 | 2.5819 | 1.4260 | 2.4856 | 2.4929 | 2.8484 | 2.7779 | 3.4891 | 2.4702 | 3.2040 | O5 | 2.5819 | 1.4260 | 2.4856 | 2.4929 | 2.8484 | 3.4891 | 2.7779 | 3.2040 | 2.4702 | H6 | 1.0867 | 2.3221 | 3.5950 | 2.8484 | 2.8484 | 1.7830 | 1.7830 | 4.2103 | 4.2103 | H7 | 1.0852 | 2.3511 | 2.8498 | 2.7779 | 3.4891 | 1.7830 | 1.7879 | 3.2713 | 3.6997 | H8 | 1.0852 | 2.3511 | 2.8498 | 3.4891 | 2.7779 | 1.7830 | 1.7879 | 3.6997 | 3.2713 | H9 | 3.3201 | 2.2126 | 1.0084 | 2.4702 | 3.2040 | 4.2103 | 3.2713 | 3.6997 | 1.6702 | H10 | 3.3201 | 2.2126 | 1.0084 | 3.2040 | 2.4702 | 4.2103 | 3.6997 | 3.2713 | 1.6702 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 102.367 | C1 | S2 | O4 | 107.782 | |
C1 | S2 | O5 | 107.782 | S2 | C1 | H6 | 106.892 | |
S2 | C1 | H7 | 109.108 | S2 | C1 | H8 | 109.108 | |
S2 | N3 | H9 | 110.449 | S2 | N3 | H10 | 110.449 | |
N3 | S2 | O4 | 107.674 | N3 | S2 | O5 | 107.674 | |
O4 | S2 | O5 | 121.873 | H6 | C1 | H7 | 110.354 | |
H6 | C1 | H8 | 110.354 | H7 | C1 | H8 | 110.924 | |
H9 | N3 | H10 | 111.826 |