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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -592.920278 |
Energy at 298.15K | -592.933041 |
Nuclear repulsion energy | 294.497467 |
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' | 3147 | 3020 | 5.52 | |||
2 | A' | 3126 | 2999 | 30.42 | |||
3 | A' | 3062 | 2937 | 43.16 | |||
4 | A' | 3052 | 2928 | 30.37 | |||
5 | A' | 3051 | 2927 | 17.12 | |||
6 | A' | 3047 | 2923 | 8.20 | |||
7 | A' | 3046 | 2922 | 10.19 | |||
8 | A' | 1565 | 1502 | 9.12 | |||
9 | A' | 1551 | 1488 | 4.23 | |||
10 | A' | 1544 | 1482 | 8.38 | |||
11 | A' | 1541 | 1479 | 2.89 | |||
12 | A' | 1530 | 1468 | 9.57 | |||
13 | A' | 1456 | 1397 | 6.17 | |||
14 | A' | 1419 | 1361 | 0.11 | |||
15 | A' | 1397 | 1340 | 3.54 | |||
16 | A' | 1366 | 1310 | 7.31 | |||
17 | A' | 1291 | 1238 | 10.10 | |||
18 | A' | 1142 | 1096 | 7.35 | |||
19 | A' | 1061 | 1018 | 3.52 | |||
20 | A' | 1033 | 991 | 9.46 | |||
21 | A' | 997 | 957 | 3.67 | |||
22 | A' | 914 | 876 | 1.63 | |||
23 | A' | 767 | 736 | 1.54 | |||
24 | A' | 717 | 688 | 1.91 | |||
25 | A' | 429 | 412 | 0.51 | |||
26 | A' | 318 | 305 | 0.56 | |||
27 | A' | 237 | 227 | 0.00 | |||
28 | A' | 118 | 113 | 1.00 | |||
29 | A" | 3130 | 3003 | 4.19 | |||
30 | A" | 3129 | 3002 | 73.38 | |||
31 | A" | 3115 | 2988 | 8.45 | |||
32 | A" | 3091 | 2965 | 0.47 | |||
33 | A" | 3077 | 2952 | 2.35 | |||
34 | A" | 1560 | 1497 | 10.31 | |||
35 | A" | 1533 | 1471 | 14.05 | |||
36 | A" | 1371 | 1316 | 0.21 | |||
37 | A" | 1347 | 1293 | 0.21 | |||
38 | A" | 1261 | 1210 | 0.52 | |||
39 | A" | 1117 | 1072 | 0.24 | |||
40 | A" | 1011 | 970 | 8.85 | |||
41 | A" | 957 | 918 | 1.34 | |||
42 | A" | 820 | 787 | 0.00 | |||
43 | A" | 759 | 728 | 8.60 | |||
44 | A" | 250 | 240 | 0.03 | |||
45 | A" | 183 | 175 | 0.68 | |||
46 | A" | 131 | 126 | 0.01 | |||
47 | A" | 95 | 91 | 0.87 | |||
48 | A" | 58 | 56 | 0.78 |
A | B | C |
---|---|---|
0.36386 | 0.03146 | 0.02977 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.883 | -2.084 | 0.000 |
C2 | -2.209 | -0.701 | 0.000 |
C3 | 2.298 | 2.131 | 0.000 |
S4 | 1.817 | 0.375 | 0.000 |
C5 | 0.000 | 0.569 | 0.000 |
C6 | -0.673 | -0.815 | 0.000 |
H7 | 3.392 | 2.170 | 0.000 |
H8 | -3.976 | -1.990 | 0.000 |
H9 | -2.588 | -2.656 | 0.888 |
H10 | -2.588 | -2.656 | -0.888 |
H11 | -2.529 | -0.134 | 0.885 |
H12 | -2.529 | -0.134 | -0.885 |
H13 | 1.927 | 2.642 | 0.895 |
H14 | 1.927 | 2.642 | -0.895 |
H15 | -0.348 | -1.377 | -0.886 |
H16 | -0.348 | -1.377 | 0.886 |
H17 | -0.306 | 1.132 | -0.891 |
H18 | -0.306 | 1.132 | 0.891 |
C1 | C2 | C3 | S4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5390 | 6.6794 | 5.3049 | 3.9180 | 2.5488 | 7.5814 | 1.0964 | 1.0970 | 1.0970 | 2.1712 | 2.1712 | 6.8030 | 6.8030 | 2.7768 | 2.7768 | 4.2168 | 4.2168 | C2 | 1.5390 | 5.3229 | 4.1674 | 2.5478 | 1.5406 | 6.2940 | 2.1872 | 2.1809 | 2.1809 | 1.0990 | 1.0990 | 5.3931 | 5.3931 | 2.1692 | 2.1692 | 2.7886 | 2.7886 | C3 | 6.6794 | 5.3229 | 1.8205 | 2.7789 | 4.1842 | 1.0948 | 7.5063 | 6.8978 | 6.8978 | 5.4047 | 5.4047 | 1.0955 | 1.0955 | 4.4832 | 4.4832 | 2.9277 | 2.9277 | S4 | 5.3049 | 4.1674 | 1.8205 | 1.8273 | 2.7599 | 2.3878 | 6.2571 | 5.4205 | 5.4205 | 4.4643 | 4.4643 | 2.4397 | 2.4397 | 2.9235 | 2.9235 | 2.4232 | 2.4232 | C5 | 3.9180 | 2.5478 | 2.7789 | 1.8273 | 1.5389 | 3.7511 | 4.7280 | 4.2291 | 4.2291 | 2.7699 | 2.7699 | 2.9691 | 2.9691 | 2.1665 | 2.1665 | 1.0977 | 1.0977 | C6 | 2.5488 | 1.5406 | 4.1842 | 2.7599 | 1.5389 | 5.0434 | 3.5056 | 2.8009 | 2.8009 | 2.1666 | 2.1666 | 4.4177 | 4.4177 | 1.0985 | 1.0985 | 2.1728 | 2.1728 | H7 | 7.5814 | 6.2940 | 1.0948 | 2.3878 | 3.7511 | 5.0434 | 8.4612 | 7.7357 | 7.7357 | 6.4147 | 6.4147 | 1.7805 | 1.7805 | 5.2308 | 5.2308 | 3.9427 | 3.9427 | H8 | 1.0964 | 2.1872 | 7.5063 | 6.2571 | 4.7280 | 3.5056 | 8.4612 | 1.7772 | 1.7772 | 2.5148 | 2.5148 | 7.5568 | 7.5568 | 3.7839 | 3.7839 | 4.9001 | 4.9001 | H9 | 1.0970 | 2.1809 | 6.8978 | 5.4205 | 4.2291 | 2.8009 | 7.7357 | 1.7772 | 1.7765 | 2.5234 | 3.0843 | 6.9612 | 7.1861 | 3.1305 | 2.5789 | 4.7670 | 4.4224 | H10 | 1.0970 | 2.1809 | 6.8978 | 5.4205 | 4.2291 | 2.8009 | 7.7357 | 1.7772 | 1.7765 | 3.0843 | 2.5234 | 7.1861 | 6.9612 | 2.5789 | 3.1305 | 4.4224 | 4.7670 | H11 | 2.1712 | 1.0990 | 5.4047 | 4.4643 | 2.7699 | 2.1666 | 6.4147 | 2.5148 | 2.5234 | 3.0843 | 1.7706 | 5.2499 | 5.5437 | 3.0725 | 2.5103 | 3.1147 | 2.5582 | H12 | 2.1712 | 1.0990 | 5.4047 | 4.4643 | 2.7699 | 2.1666 | 6.4147 | 2.5148 | 3.0843 | 2.5234 | 1.7706 | 5.5437 | 5.2499 | 2.5103 | 3.0725 | 2.5582 | 3.1147 | H13 | 6.8030 | 5.3931 | 1.0955 | 2.4397 | 2.9691 | 4.4177 | 1.7805 | 7.5568 | 6.9612 | 7.1861 | 5.2499 | 5.5437 | 1.7910 | 4.9507 | 4.6189 | 3.2341 | 2.6956 | H14 | 6.8030 | 5.3931 | 1.0955 | 2.4397 | 2.9691 | 4.4177 | 1.7805 | 7.5568 | 7.1861 | 6.9612 | 5.5437 | 5.2499 | 1.7910 | 4.6189 | 4.9507 | 2.6956 | 3.2341 | H15 | 2.7768 | 2.1692 | 4.4832 | 2.9235 | 2.1665 | 1.0985 | 5.2308 | 3.7839 | 3.1305 | 2.5789 | 3.0725 | 2.5103 | 4.9507 | 4.6189 | 1.7729 | 2.5094 | 3.0754 | H16 | 2.7768 | 2.1692 | 4.4832 | 2.9235 | 2.1665 | 1.0985 | 5.2308 | 3.7839 | 2.5789 | 3.1305 | 2.5103 | 3.0725 | 4.6189 | 4.9507 | 1.7729 | 3.0754 | 2.5094 | H17 | 4.2168 | 2.7886 | 2.9277 | 2.4232 | 1.0977 | 2.1728 | 3.9427 | 4.9001 | 4.7670 | 4.4224 | 3.1147 | 2.5582 | 3.2341 | 2.6956 | 2.5094 | 3.0754 | 1.7828 | H18 | 4.2168 | 2.7886 | 2.9277 | 2.4232 | 1.0977 | 2.1728 | 3.9427 | 4.9001 | 4.4224 | 4.7670 | 2.5582 | 3.1147 | 2.6956 | 3.2341 | 3.0754 | 2.5094 | 1.7828 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C6 | 111.712 | C1 | C2 | H11 | 109.661 | |
C1 | C2 | H12 | 109.661 | C2 | C1 | H8 | 111.072 | |
C2 | C1 | H9 | 110.534 | C2 | C1 | H10 | 110.534 | |
C2 | C6 | C5 | 111.651 | C2 | C6 | H15 | 109.419 | |
C2 | C6 | H16 | 109.419 | C3 | S4 | C5 | 99.244 | |
S4 | C3 | H7 | 107.347 | S4 | C3 | H13 | 111.122 | |
S4 | C3 | H14 | 111.122 | S4 | C5 | C6 | 109.849 | |
S4 | C5 | H17 | 109.330 | S4 | C5 | H18 | 109.330 | |
C5 | C6 | H15 | 109.328 | C5 | C6 | H16 | 109.328 | |
C6 | C2 | H11 | 109.188 | C6 | C2 | H12 | 109.188 | |
C6 | C5 | H17 | 109.858 | C6 | C5 | H18 | 109.858 | |
H7 | C3 | H13 | 108.759 | H7 | C3 | H14 | 108.759 | |
H8 | C1 | H9 | 108.238 | H8 | C1 | H10 | 108.238 | |
H9 | C1 | H10 | 108.128 | H11 | C2 | H12 | 107.327 | |
H13 | C3 | H14 | 109.648 | H15 | C6 | H16 | 107.606 | |
H17 | C5 | H18 | 108.591 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.614 | |||
2 | C | -0.427 | |||
3 | C | -0.803 | |||
4 | S | 0.178 | |||
5 | C | -0.583 | |||
6 | C | -0.432 | |||
7 | H | 0.244 | |||
8 | H | 0.210 | |||
9 | H | 0.211 | |||
10 | H | 0.211 | |||
11 | H | 0.212 | |||
12 | H | 0.212 | |||
13 | H | 0.232 | |||
14 | H | 0.232 | |||
15 | H | 0.227 | |||
16 | H | 0.227 | |||
17 | H | 0.231 | |||
18 | H | 0.231 |
x | y | z | Total | |
---|---|---|---|---|
-1.203 | 1.219 | 0.000 | 1.712 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 372.240 |
---|---|
(<r2>)1/2 | 19.294 |