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 | -531.314129 |
Energy at 298.15K | |
HF Energy | -530.653472 |
Nuclear repulsion energy | 154.033417 |
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 | 3741 | 3741 | 41.01 | |||
2 | A | 3599 | 3599 | 69.00 | |||
3 | A | 3193 | 3193 | 2.37 | |||
4 | A | 3111 | 3111 | 9.72 | |||
5 | A | 3043 | 3043 | 19.03 | |||
6 | A | 1662 | 1662 | 171.07 | |||
7 | A | 1481 | 1481 | 7.07 | |||
8 | A | 1479 | 1479 | 25.55 | |||
9 | A | 1414 | 1414 | 87.20 | |||
10 | A | 1389 | 1389 | 262.66 | |||
11 | A | 1344 | 1344 | 21.05 | |||
12 | A | 1032 | 1032 | 0.87 | |||
13 | A | 1026 | 1026 | 43.76 | |||
14 | A | 1009 | 1009 | 3.99 | |||
15 | A | 740 | 740 | 8.79 | |||
16 | A | 608 | 608 | 4.83 | |||
17 | A | 512 | 512 | 6.75 | |||
18 | A | 424 | 424 | 0.84 | |||
19 | A | 378 | 378 | 2.13 | |||
20 | A | 278 | 278 | 163.57 | |||
21 | A | 45 | 45 | 0.02 |
A | B | C |
---|---|---|
0.32190 | 0.16286 | 0.11043 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.280 | 0.058 | -0.000 |
S2 | -1.376 | -0.115 | -0.000 |
C3 | 1.243 | -1.113 | -0.000 |
N4 | 0.886 | 1.271 | 0.001 |
H5 | 0.687 | -2.058 | -0.006 |
H6 | 1.895 | -1.066 | -0.890 |
H7 | 1.884 | -1.072 | 0.898 |
H8 | 1.893 | 1.360 | -0.003 |
H9 | 0.319 | 2.108 | 0.000 |
C1 | S2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.6649 | 1.5167 | 1.3555 | 2.1548 | 2.1593 | 2.1581 | 2.0722 | 2.0494 | S2 | 1.6649 | 2.8026 | 2.6526 | 2.8336 | 3.5204 | 3.5141 | 3.5858 | 2.7947 | C3 | 1.5167 | 2.8026 | 2.4109 | 1.0956 | 1.1041 | 1.1042 | 2.5570 | 3.3509 | N4 | 1.3555 | 2.6526 | 2.4109 | 3.3344 | 2.6964 | 2.6999 | 1.0106 | 1.0108 | H5 | 2.1548 | 2.8336 | 1.0956 | 3.3344 | 1.7955 | 1.7948 | 3.6236 | 4.1813 | H6 | 2.1593 | 3.5204 | 1.1041 | 2.6964 | 1.7955 | 1.7879 | 2.5826 | 3.6533 | H7 | 2.1581 | 3.5141 | 1.1042 | 2.6999 | 1.7948 | 1.7879 | 2.5928 | 3.6557 | H8 | 2.0722 | 3.5858 | 2.5570 | 1.0106 | 3.6236 | 2.5826 | 2.5928 | 1.7427 | H9 | 2.0494 | 2.7947 | 3.3509 | 1.0108 | 4.1813 | 3.6533 | 3.6557 | 1.7427 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 110.104 | C1 | C3 | H6 | 109.955 | |
C1 | C3 | H7 | 109.861 | C1 | N4 | H8 | 121.590 | |
C1 | N4 | H9 | 119.303 | S2 | C1 | C3 | 123.432 | |
S2 | C1 | N4 | 122.533 | C3 | C1 | N4 | 114.035 | |
H5 | C3 | H6 | 109.421 | H5 | C3 | H7 | 109.348 | |
H6 | C3 | H7 | 108.119 | H8 | N4 | H9 | 119.107 |