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 | -835.335924 |
Energy at 298.15K | |
HF Energy | -835.119609 |
Nuclear repulsion energy | 139.923887 |
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 | 3229 | 3028 | 7.49 | |||
2 | A | 3210 | 3011 | 4.33 | |||
3 | A | 3112 | 2918 | 14.92 | |||
4 | A | 2505 | 2349 | 42.22 | |||
5 | A | 1550 | 1454 | 11.23 | |||
6 | A | 1531 | 1436 | 11.54 | |||
7 | A | 1436 | 1347 | 6.41 | |||
8 | A | 1029 | 965 | 8.18 | |||
9 | A | 1028 | 964 | 5.13 | |||
10 | A | 819 | 768 | 4.50 | |||
11 | A | 666 | 624 | 1.26 | |||
12 | A | 428 | 401 | 0.50 | |||
13 | A | 246 | 230 | 28.93 | |||
14 | A | 213 | 200 | 0.63 | |||
15 | A | 152 | 143 | 0.90 |
A | B | C |
---|---|---|
0.49319 | 0.12784 | 0.10592 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.698 | 0.775 | -0.001 |
S2 | -0.570 | -0.750 | 0.010 |
S3 | 1.463 | 0.241 | -0.088 |
H4 | 1.675 | 0.365 | 1.269 |
H5 | -1.491 | 1.379 | -0.885 |
H6 | -2.719 | 0.384 | -0.041 |
H7 | -1.554 | 1.357 | 0.911 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8966 | 3.2066 | 3.6269 | 1.0907 | 1.0941 | 1.0911 | S2 | 1.8966 | 2.2642 | 2.8051 | 2.4863 | 2.4298 | 2.4938 | S3 | 3.2066 | 2.2642 | 1.3788 | 3.2638 | 4.1843 | 3.3681 | H4 | 3.6269 | 2.8051 | 1.3788 | 3.9606 | 4.5847 | 3.3966 | H5 | 1.0907 | 2.4863 | 3.2638 | 3.9606 | 1.7920 | 1.7969 | H6 | 1.0941 | 2.4298 | 4.1843 | 4.5847 | 1.7920 | 1.7917 | H7 | 1.0911 | 2.4938 | 3.3681 | 3.3966 | 1.7969 | 1.7917 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 100.458 | S2 | C1 | H5 | 109.703 | |
S2 | C1 | H6 | 105.514 | S2 | C1 | H7 | 110.233 | |
S2 | S3 | H4 | 97.741 | H5 | C1 | H6 | 110.212 | |
H5 | C1 | H7 | 110.886 | H6 | C1 | H7 | 110.159 |