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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -831.682750 |
Energy at 298.15K | |
HF Energy | -831.304348 |
Nuclear repulsion energy | 148.566328 |
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 | 3145 | 3009 | 7.12 | |||
2 | A | 3129 | 2992 | 5.60 | |||
3 | A | 3051 | 2919 | 14.15 | |||
4 | A | 2685 | 2568 | 13.95 | |||
5 | A | 1563 | 1495 | 9.44 | |||
6 | A | 1546 | 1479 | 10.35 | |||
7 | A | 1445 | 1382 | 0.99 | |||
8 | A | 1042 | 996 | 10.94 | |||
9 | A | 1037 | 992 | 4.26 | |||
10 | A | 942 | 901 | 8.14 | |||
11 | A | 697 | 667 | 0.74 | |||
12 | A | 514 | 492 | 0.46 | |||
13 | A | 326 | 312 | 20.30 | |||
14 | A | 252 | 241 | 0.08 | |||
15 | A | 173 | 166 | 0.59 |
A | B | C |
---|---|---|
0.54550 | 0.14662 | 0.12109 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.644 | 0.693 | -0.006 |
S2 | -0.472 | -0.717 | 0.016 |
S3 | 1.346 | 0.248 | -0.088 |
H4 | 1.548 | 0.465 | 1.227 |
H5 | -1.480 | 1.312 | -0.894 |
H6 | -2.653 | 0.262 | -0.042 |
H7 | -1.541 | 1.300 | 0.900 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8339 | 3.0246 | 3.4295 | 1.0948 | 1.0982 | 1.0953 | S2 | 1.8339 | 2.0610 | 2.6347 | 2.4415 | 2.3916 | 2.4481 | S3 | 3.0246 | 2.0610 | 1.3474 | 3.1257 | 4.0000 | 3.2278 | H4 | 3.4295 | 2.6347 | 1.3474 | 3.7926 | 4.3933 | 3.2165 | H5 | 1.0948 | 2.4415 | 3.1257 | 3.7926 | 1.7908 | 1.7949 | H6 | 1.0982 | 2.3916 | 4.0000 | 4.3933 | 1.7908 | 1.7897 | H7 | 1.0953 | 2.4481 | 3.2278 | 3.2165 | 1.7949 | 1.7897 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 101.734 | S2 | C1 | H5 | 110.390 | |
S2 | C1 | H6 | 106.599 | S2 | C1 | H7 | 110.854 | |
S2 | S3 | H4 | 99.099 | H5 | C1 | H6 | 109.493 | |
H5 | C1 | H7 | 110.080 | H6 | C1 | H7 | 109.352 |