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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -476.168718 |
Energy at 298.15K | -476.163639 |
HF Energy | -475.540890 |
Nuclear repulsion energy | 93.459348 |
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' | 3406 | 3406 | 13.04 | |||
2 | A' | 3361 | 3361 | 4.20 | |||
3 | A' | 3320 | 3320 | 4.35 | |||
4 | A' | 2920 | 2920 | 13.00 | |||
5 | A' | 1831 | 1831 | 31.09 | |||
6 | A' | 1557 | 1557 | 7.92 | |||
7 | A' | 1420 | 1420 | 2.77 | |||
8 | A' | 1182 | 1182 | 31.48 | |||
9 | A' | 983 | 983 | 8.58 | |||
10 | A' | 749 | 749 | 16.87 | |||
11 | A' | 406 | 406 | 4.27 | |||
12 | A" | 1106 | 1106 | 19.27 | |||
13 | A" | 1025 | 1025 | 48.11 | |||
14 | A" | 658 | 658 | 11.34 | |||
15 | A" | 255 | 255 | 20.56 |
A | B | C |
---|---|---|
1.66342 | 0.19250 | 0.17253 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.275 | 1.111 | 0.000 |
C2 | 0.000 | 0.770 | 0.000 |
S3 | -0.685 | -0.862 | 0.000 |
H4 | 2.074 | 0.387 | 0.000 |
H5 | 1.559 | 2.150 | 0.000 |
H6 | -0.773 | 1.521 | 0.000 |
H7 | 0.453 | -1.542 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3195 | 2.7809 | 1.0784 | 1.0775 | 2.0887 | 2.7771 | C2 | 1.3195 | 1.7698 | 2.1088 | 2.0824 | 1.0783 | 2.3557 | S3 | 2.7809 | 1.7698 | 3.0283 | 3.7563 | 2.3849 | 1.3260 | H4 | 1.0784 | 2.1088 | 3.0283 | 1.8371 | 3.0647 | 2.5190 | H5 | 1.0775 | 2.0824 | 3.7563 | 1.8371 | 2.4157 | 3.8542 | H6 | 2.0887 | 1.0783 | 2.3849 | 3.0647 | 2.4157 | 3.2997 | H7 | 2.7771 | 2.3557 | 1.3260 | 2.5190 | 3.8542 | 3.2997 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 127.761 | C1 | C2 | H6 | 120.837 | |
C2 | C1 | H4 | 122.826 | C2 | C1 | H5 | 120.289 | |
C2 | S3 | H7 | 98.070 | S3 | C2 | H6 | 111.402 | |
H4 | C1 | H5 | 116.885 |