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 | -556.561947 |
Energy at 298.15K | |
HF Energy | -556.561947 |
Nuclear repulsion energy | 223.769620 |
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' | 3158 | 3015 | 33.44 | |||
2 | A' | 3098 | 2958 | 36.54 | |||
3 | A' | 3076 | 2937 | 42.68 | |||
4 | A' | 3073 | 2935 | 12.67 | |||
5 | A' | 3064 | 2925 | 9.84 | |||
6 | A' | 2741 | 2618 | 23.92 | |||
7 | A' | 1539 | 1470 | 4.79 | |||
8 | A' | 1527 | 1458 | 1.48 | |||
9 | A' | 1518 | 1449 | 1.77 | |||
10 | A' | 1514 | 1446 | 1.45 | |||
11 | A' | 1440 | 1375 | 2.64 | |||
12 | A' | 1422 | 1358 | 5.75 | |||
13 | A' | 1355 | 1293 | 10.79 | |||
14 | A' | 1269 | 1212 | 25.70 | |||
15 | A' | 1154 | 1102 | 2.19 | |||
16 | A' | 1097 | 1048 | 0.44 | |||
17 | A' | 1061 | 1013 | 0.47 | |||
18 | A' | 945 | 902 | 3.59 | |||
19 | A' | 870 | 831 | 1.41 | |||
20 | A' | 766 | 731 | 3.53 | |||
21 | A' | 387 | 370 | 0.82 | |||
22 | A' | 320 | 305 | 1.07 | |||
23 | A' | 151 | 144 | 1.54 | |||
24 | A" | 3158 | 3015 | 47.77 | |||
25 | A" | 3152 | 3010 | 24.71 | |||
26 | A" | 3120 | 2979 | 15.75 | |||
27 | A" | 3097 | 2957 | 2.85 | |||
28 | A" | 1529 | 1460 | 7.68 | |||
29 | A" | 1348 | 1287 | 0.21 | |||
30 | A" | 1322 | 1262 | 0.93 | |||
31 | A" | 1244 | 1188 | 0.63 | |||
32 | A" | 1093 | 1043 | 1.19 | |||
33 | A" | 937 | 894 | 2.18 | |||
34 | A" | 799 | 763 | 0.02 | |||
35 | A" | 747 | 713 | 4.57 | |||
36 | A" | 250 | 238 | 0.01 | |||
37 | A" | 162 | 155 | 13.79 | |||
38 | A" | 106 | 102 | 0.50 | |||
39 | A" | 88 | 84 | 11.06 |
A | B | C |
---|---|---|
0.53451 | 0.04477 | 0.04261 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.380 | -1.842 | 0.000 |
C2 | -0.232 | -0.985 | 0.000 |
C3 | 0.000 | 0.518 | 0.000 |
C4 | -1.306 | 1.305 | 0.000 |
C5 | -1.080 | 2.810 | 0.000 |
H6 | 0.898 | -3.096 | 0.000 |
H7 | -0.800 | -1.279 | 0.886 |
H8 | -0.800 | -1.279 | -0.886 |
H9 | 0.595 | 0.793 | -0.878 |
H10 | 0.595 | 0.793 | 0.878 |
H11 | -1.900 | 1.022 | 0.877 |
H12 | -1.900 | 1.022 | -0.877 |
H13 | -2.028 | 3.355 | 0.000 |
H14 | -0.516 | 3.124 | 0.883 |
H15 | -0.516 | 3.124 | -0.883 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8253 | 2.7335 | 4.1371 | 5.2628 | 1.3438 | 2.4190 | 2.4190 | 2.8862 | 2.8862 | 4.4414 | 4.4414 | 6.2141 | 5.3883 | 5.3883 | C2 | 1.8253 | 1.5208 | 2.5296 | 3.8893 | 2.3948 | 1.0924 | 1.0924 | 2.1486 | 2.1486 | 2.7530 | 2.7530 | 4.6967 | 4.2127 | 4.2127 | C3 | 2.7335 | 1.5208 | 1.5247 | 2.5345 | 3.7242 | 2.1570 | 2.1570 | 1.0957 | 1.0957 | 2.1521 | 2.1521 | 3.4871 | 2.7997 | 2.7997 | C4 | 4.1371 | 2.5296 | 1.5247 | 1.5220 | 4.9226 | 2.7783 | 2.7783 | 2.1551 | 2.1551 | 1.0961 | 1.0961 | 2.1729 | 2.1707 | 2.1707 | C5 | 5.2628 | 3.8893 | 2.5345 | 1.5220 | 6.2295 | 4.1937 | 4.1937 | 2.7653 | 2.7653 | 2.1535 | 2.1535 | 1.0926 | 1.0937 | 1.0937 | H6 | 1.3438 | 2.3948 | 3.7242 | 4.9226 | 6.2295 | 2.6403 | 2.6403 | 3.9989 | 3.9989 | 5.0557 | 5.0557 | 7.0837 | 6.4401 | 6.4401 | H7 | 2.4190 | 1.0924 | 2.1570 | 2.7783 | 4.1937 | 2.6403 | 1.7719 | 3.0576 | 2.4974 | 2.5506 | 3.1004 | 4.8748 | 4.4124 | 4.7536 | H8 | 2.4190 | 1.0924 | 2.1570 | 2.7783 | 4.1937 | 2.6403 | 1.7719 | 2.4974 | 3.0576 | 3.1004 | 2.5506 | 4.8748 | 4.7536 | 4.4124 | H9 | 2.8862 | 2.1486 | 1.0957 | 2.1551 | 2.7653 | 3.9989 | 3.0576 | 2.4974 | 1.7563 | 3.0583 | 2.5047 | 3.7697 | 3.1253 | 2.5821 | H10 | 2.8862 | 2.1486 | 1.0957 | 2.1551 | 2.7653 | 3.9989 | 2.4974 | 3.0576 | 1.7563 | 2.5047 | 3.0583 | 3.7697 | 2.5821 | 3.1253 | H11 | 4.4414 | 2.7530 | 2.1521 | 1.0961 | 2.1535 | 5.0557 | 2.5506 | 3.1004 | 3.0583 | 2.5047 | 1.7534 | 2.4950 | 2.5167 | 3.0706 | H12 | 4.4414 | 2.7530 | 2.1521 | 1.0961 | 2.1535 | 5.0557 | 3.1004 | 2.5506 | 2.5047 | 3.0583 | 1.7534 | 2.4950 | 3.0706 | 2.5167 | H13 | 6.2141 | 4.6967 | 3.4871 | 2.1729 | 1.0926 | 7.0837 | 4.8748 | 4.8748 | 3.7697 | 3.7697 | 2.4950 | 2.4950 | 1.7660 | 1.7660 | H14 | 5.3883 | 4.2127 | 2.7997 | 2.1707 | 1.0937 | 6.4401 | 4.4124 | 4.7536 | 3.1253 | 2.5821 | 2.5167 | 3.0706 | 1.7660 | 1.7650 | H15 | 5.3883 | 4.2127 | 2.7997 | 2.1707 | 1.0937 | 6.4401 | 4.7536 | 4.4124 | 2.5821 | 3.1253 | 3.0706 | 2.5167 | 1.7660 | 1.7650 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 109.215 | S1 | C2 | H7 | 109.426 | |
S1 | C2 | H8 | 109.426 | C2 | S1 | H6 | 96.995 | |
C2 | C3 | C4 | 112.321 | C2 | C3 | H9 | 109.333 | |
C2 | C3 | H10 | 109.333 | C3 | C2 | H7 | 110.183 | |
C3 | C2 | H8 | 110.183 | C3 | C4 | C5 | 112.584 | |
C3 | C4 | H11 | 109.309 | C3 | C4 | H12 | 109.309 | |
C4 | C3 | H9 | 109.572 | C4 | C3 | H10 | 109.572 | |
C4 | C5 | H13 | 111.355 | C4 | C5 | H14 | 111.111 | |
C4 | C5 | H15 | 111.111 | C5 | C4 | H11 | 109.605 | |
C5 | C4 | H12 | 109.605 | H7 | C2 | H8 | 108.389 | |
H9 | C3 | H10 | 106.542 | H11 | C4 | H12 | 106.229 | |
H13 | C5 | H14 | 107.749 | H13 | C5 | H15 | 107.749 | |
H14 | C5 | H15 | 107.590 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.084 | |||
2 | C | -0.454 | |||
3 | C | -0.310 | |||
4 | C | -0.300 | |||
5 | C | -0.489 | |||
6 | H | 0.100 | |||
7 | H | 0.192 | |||
8 | H | 0.192 | |||
9 | H | 0.174 | |||
10 | H | 0.174 | |||
11 | H | 0.157 | |||
12 | H | 0.157 | |||
13 | H | 0.165 | |||
14 | H | 0.163 | |||
15 | H | 0.163 |
x | y | z | Total | |
---|---|---|---|---|
-1.841 | 0.198 | 0.000 | 1.851 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.778 | -1.403 | 0.000 |
y | -1.403 | 10.314 | 0.000 |
z | 0.000 | 0.000 | 7.131 |
<r2> | 260.653 |
---|---|
(<r2>)1/2 | 16.145 |