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 | no | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -477.405308 |
Energy at 298.15K | -477.399572 |
HF Energy | -476.735718 |
Nuclear repulsion energy | 107.597087 |
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' | 3279 | 3089 | 44.74 | |||
2 | A' | 3248 | 3060 | 23.47 | |||
3 | A' | 3212 | 3027 | 28.35 | |||
4 | A' | 2909 | 2741 | 25.85 | |||
5 | A' | 1649 | 1553 | 1.05 | |||
6 | A' | 1640 | 1546 | 4.19 | |||
7 | A' | 1566 | 1476 | 2.14 | |||
8 | A' | 1451 | 1368 | 51.45 | |||
9 | A' | 1218 | 1147 | 3.47 | |||
10 | A' | 1066 | 1004 | 2.83 | |||
11 | A' | 955 | 899 | 4.04 | |||
12 | A' | 730 | 688 | 3.33 | |||
13 | A' | 328 | 309 | 2.72 | |||
14 | A" | 3305 | 3114 | 41.81 | |||
15 | A" | 3278 | 3088 | 5.88 | |||
16 | A" | 1639 | 1544 | 6.25 | |||
17 | A" | 1392 | 1312 | 0.27 | |||
18 | A" | 1155 | 1088 | 0.37 | |||
19 | A" | 857 | 807 | 2.47 | |||
20 | A" | 272 | 256 | 2.17 | |||
21 | A" | 199 | 188 | 21.74 |
A | B | C |
---|---|---|
0.95845 | 0.18306 | 0.16311 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.513 | 0.677 | 0.000 |
C2 | 0.000 | 0.827 | 0.000 |
S3 | -0.755 | -0.831 | 0.000 |
H4 | 1.983 | 1.664 | 0.000 |
H5 | 1.852 | 0.135 | 0.886 |
H6 | 1.852 | 0.135 | -0.886 |
H7 | -0.324 | 1.376 | 0.887 |
H8 | -0.324 | 1.376 | -0.887 |
H9 | -2.032 | -0.415 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5203 | 2.7238 | 1.0932 | 1.0927 | 1.0927 | 2.1562 | 2.1562 | 3.7091 | C2 | 1.5203 | 1.8225 | 2.1519 | 2.1665 | 2.1665 | 1.0923 | 1.0923 | 2.3817 | S3 | 2.7238 | 1.8225 | 3.7044 | 2.9181 | 2.9181 | 2.4177 | 2.4177 | 1.3424 | H4 | 1.0932 | 2.1519 | 3.7044 | 1.7722 | 1.7722 | 2.4880 | 2.4880 | 4.5209 | H5 | 1.0927 | 2.1665 | 2.9181 | 1.7722 | 1.7726 | 2.5045 | 3.0689 | 4.0211 | H6 | 1.0927 | 2.1665 | 2.9181 | 1.7722 | 1.7726 | 3.0689 | 2.5045 | 4.0211 | H7 | 2.1562 | 1.0923 | 2.4177 | 2.4880 | 2.5045 | 3.0689 | 1.7748 | 2.6293 | H8 | 2.1562 | 1.0923 | 2.4177 | 2.4880 | 3.0689 | 2.5045 | 1.7748 | 2.6293 | H9 | 3.7091 | 2.3817 | 1.3424 | 4.5209 | 4.0211 | 4.0211 | 2.6293 | 2.6293 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 109.644 | C1 | C2 | H7 | 110.283 | |
C1 | C2 | H8 | 110.283 | C2 | C1 | H4 | 109.844 | |
C2 | C1 | H5 | 111.155 | C2 | C1 | H6 | 111.155 | |
C2 | S3 | H9 | 98.010 | S3 | C2 | H7 | 109.099 | |
S3 | C2 | H8 | 109.099 | H4 | C1 | H5 | 108.146 | |
H4 | C1 | H6 | 108.146 | H5 | C1 | H6 | 108.291 | |
H7 | C2 | H8 | 108.402 |