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 | -595.862383 |
Energy at 298.15K | -595.875106 |
Nuclear repulsion energy | 316.624239 |
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' | 3131 | 3021 | 39.71 | |||
2 | A' | 3123 | 3013 | 57.60 | |||
3 | A' | 3118 | 3009 | 0.28 | |||
4 | A' | 3053 | 2947 | 24.82 | |||
5 | A' | 3041 | 2935 | 13.26 | |||
6 | A' | 3032 | 2926 | 24.61 | |||
7 | A' | 2692 | 2598 | 6.52 | |||
8 | A' | 1488 | 1436 | 11.03 | |||
9 | A' | 1478 | 1426 | 10.35 | |||
10 | A' | 1454 | 1403 | 0.33 | |||
11 | A' | 1446 | 1395 | 3.15 | |||
12 | A' | 1406 | 1357 | 7.74 | |||
13 | A' | 1378 | 1330 | 7.47 | |||
14 | A' | 1292 | 1247 | 8.20 | |||
15 | A' | 1269 | 1224 | 12.30 | |||
16 | A' | 1210 | 1168 | 18.38 | |||
17 | A' | 1039 | 1003 | 0.08 | |||
18 | A' | 958 | 924 | 1.15 | |||
19 | A' | 938 | 905 | 0.78 | |||
20 | A' | 877 | 846 | 6.78 | |||
21 | A' | 778 | 751 | 3.78 | |||
22 | A' | 701 | 677 | 0.16 | |||
23 | A' | 452 | 436 | 1.41 | |||
24 | A' | 390 | 376 | 0.15 | |||
25 | A' | 315 | 304 | 0.30 | |||
26 | A' | 261 | 252 | 0.06 | |||
27 | A' | 198 | 191 | 1.47 | |||
28 | A" | 3128 | 3018 | 6.19 | |||
29 | A" | 3120 | 3011 | 42.96 | |||
30 | A" | 3117 | 3008 | 6.46 | |||
31 | A" | 3111 | 3003 | 0.81 | |||
32 | A" | 3036 | 2930 | 31.85 | |||
33 | A" | 1475 | 1424 | 4.96 | |||
34 | A" | 1451 | 1401 | 0.02 | |||
35 | A" | 1445 | 1395 | 0.22 | |||
36 | A" | 1382 | 1334 | 9.80 | |||
37 | A" | 1294 | 1248 | 1.08 | |||
38 | A" | 1134 | 1095 | 2.96 | |||
39 | A" | 1034 | 998 | 0.73 | |||
40 | A" | 947 | 914 | 0.06 | |||
41 | A" | 941 | 908 | 0.47 | |||
42 | A" | 874 | 844 | 1.55 | |||
43 | A" | 412 | 397 | 0.00 | |||
44 | A" | 333 | 322 | 0.07 | |||
45 | A" | 270 | 260 | 0.02 | |||
46 | A" | 213 | 206 | 0.09 | |||
47 | A" | 145 | 140 | 6.79 | |||
48 | A" | 38 | 37 | 12.47 |
A | B | C |
---|---|---|
0.14438 | 0.05674 | 0.05635 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.796 | 0.000 |
C2 | -0.947 | 2.006 | 0.000 |
H3 | -0.373 | 2.947 | 0.000 |
S4 | 0.089 | -2.029 | 0.000 |
H5 | -0.983 | -2.859 | 0.000 |
C6 | -0.886 | -0.465 | 0.000 |
C7 | 0.879 | 0.842 | 1.257 |
C8 | 0.879 | 0.842 | -1.257 |
H9 | -1.532 | -0.460 | 0.893 |
H10 | -1.532 | -0.460 | -0.893 |
H11 | 1.472 | 1.770 | 1.279 |
H12 | 1.472 | 1.770 | -1.279 |
H13 | 1.579 | -0.006 | 1.296 |
H14 | 1.579 | -0.006 | -1.296 |
H15 | 0.267 | 0.811 | 2.173 |
H16 | 0.267 | 0.811 | -2.173 |
H17 | -1.596 | 2.010 | -0.891 |
H18 | -1.596 | 2.010 | 0.891 |
C1 | C2 | H3 | S4 | H5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5368 | 2.1835 | 2.8262 | 3.7842 | 1.5409 | 1.5346 | 1.5346 | 2.1725 | 2.1725 | 2.1803 | 2.1803 | 2.1951 | 2.1951 | 2.1896 | 2.1896 | 2.1941 | 2.1941 | C2 | 1.5368 | 1.1019 | 4.1662 | 4.8650 | 2.4717 | 2.5038 | 2.5038 | 2.6871 | 2.6871 | 2.7466 | 2.7466 | 3.4804 | 3.4804 | 2.7612 | 2.7612 | 1.1023 | 1.1023 | H3 | 2.1835 | 1.1019 | 4.9977 | 5.8376 | 3.4502 | 2.7532 | 2.7532 | 3.7076 | 3.7076 | 2.5352 | 2.5352 | 3.7705 | 3.7705 | 3.1138 | 3.1138 | 1.7795 | 1.7795 | S4 | 2.8262 | 4.1662 | 4.9977 | 1.3554 | 1.8437 | 3.2322 | 3.2322 | 2.4264 | 2.4264 | 4.2408 | 4.2408 | 2.8271 | 2.8271 | 3.5806 | 3.5806 | 4.4661 | 4.4661 | H5 | 3.7842 | 4.8650 | 5.8376 | 1.3554 | 2.3958 | 4.3290 | 4.3290 | 2.6177 | 2.6177 | 5.3935 | 5.3935 | 4.0472 | 4.0472 | 4.4441 | 4.4441 | 4.9871 | 4.9871 | C6 | 1.5409 | 2.4717 | 3.4502 | 1.8437 | 2.3958 | 2.5306 | 2.5306 | 1.1015 | 1.1015 | 3.4921 | 3.4921 | 2.8232 | 2.8232 | 2.7713 | 2.7713 | 2.7241 | 2.7241 | C7 | 1.5346 | 2.5038 | 2.7532 | 3.2322 | 4.3290 | 2.5306 | 2.5143 | 2.7639 | 3.4825 | 1.1019 | 2.7655 | 1.1009 | 2.7805 | 1.1023 | 3.4847 | 3.4788 | 2.7606 | C8 | 1.5346 | 2.5038 | 2.7532 | 3.2322 | 4.3290 | 2.5306 | 2.5143 | 3.4825 | 2.7639 | 2.7655 | 1.1019 | 2.7805 | 1.1009 | 3.4847 | 1.1023 | 2.7606 | 3.4788 | H9 | 2.1725 | 2.6871 | 3.7076 | 2.4264 | 2.6177 | 1.1015 | 2.7639 | 3.4825 | 1.7852 | 3.7612 | 4.3260 | 3.1699 | 3.8311 | 2.5475 | 3.7748 | 3.0471 | 2.4705 | H10 | 2.1725 | 2.6871 | 3.7076 | 2.4264 | 2.6177 | 1.1015 | 3.4825 | 2.7639 | 1.7852 | 4.3260 | 3.7612 | 3.8311 | 3.1699 | 3.7748 | 2.5475 | 2.4705 | 3.0471 | H11 | 2.1803 | 2.7466 | 2.5352 | 4.2408 | 5.3935 | 3.4921 | 1.1019 | 2.7655 | 3.7612 | 4.3260 | 2.5588 | 1.7800 | 3.1309 | 1.7811 | 3.7808 | 3.7656 | 3.1015 | H12 | 2.1803 | 2.7466 | 2.5352 | 4.2408 | 5.3935 | 3.4921 | 2.7655 | 1.1019 | 4.3260 | 3.7612 | 2.5588 | 3.1309 | 1.7800 | 3.7808 | 1.7811 | 3.1015 | 3.7656 | H13 | 2.1951 | 3.4804 | 3.7705 | 2.8271 | 4.0472 | 2.8232 | 1.1009 | 2.7805 | 3.1699 | 3.8311 | 1.7800 | 3.1309 | 2.5928 | 1.7777 | 3.7986 | 4.3510 | 3.7829 | H14 | 2.1951 | 3.4804 | 3.7705 | 2.8271 | 4.0472 | 2.8232 | 2.7805 | 1.1009 | 3.8311 | 3.1699 | 3.1309 | 1.7800 | 2.5928 | 3.7986 | 1.7777 | 3.7829 | 4.3510 | H15 | 2.1896 | 2.7612 | 3.1138 | 3.5806 | 4.4441 | 2.7713 | 1.1023 | 3.4847 | 2.5475 | 3.7748 | 1.7811 | 3.7808 | 1.7777 | 3.7986 | 4.3465 | 3.7810 | 2.5592 | H16 | 2.1896 | 2.7612 | 3.1138 | 3.5806 | 4.4441 | 2.7713 | 3.4847 | 1.1023 | 3.7748 | 2.5475 | 3.7808 | 1.7811 | 3.7986 | 1.7777 | 4.3465 | 2.5592 | 3.7810 | H17 | 2.1941 | 1.1023 | 1.7795 | 4.4661 | 4.9871 | 2.7241 | 3.4788 | 2.7606 | 3.0471 | 2.4705 | 3.7656 | 3.1015 | 4.3510 | 3.7829 | 3.7810 | 2.5592 | 1.7822 | H18 | 2.1941 | 1.1023 | 1.7795 | 4.4661 | 4.9871 | 2.7241 | 2.7606 | 3.4788 | 2.4705 | 3.0471 | 3.1015 | 3.7656 | 3.7829 | 4.3510 | 2.5592 | 3.7810 | 1.7822 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H3 | 110.602 | C1 | C2 | H17 | 111.421 | |
C1 | C2 | H18 | 111.421 | C1 | C6 | S4 | 112.934 | |
C1 | C6 | H9 | 109.478 | C1 | C6 | H10 | 109.478 | |
C1 | C7 | H11 | 110.505 | C1 | C7 | H13 | 111.740 | |
C1 | C7 | H15 | 111.220 | C1 | C8 | H12 | 110.505 | |
C1 | C8 | H14 | 111.740 | C1 | C8 | H16 | 111.220 | |
C2 | C1 | C6 | 106.851 | C2 | C1 | C7 | 109.214 | |
C2 | C1 | C8 | 109.214 | H3 | C2 | H17 | 107.671 | |
H3 | C2 | H18 | 107.671 | S4 | C6 | H9 | 108.292 | |
S4 | C6 | H10 | 108.292 | H5 | S4 | C6 | 95.783 | |
C6 | C1 | C7 | 110.738 | C6 | C1 | C8 | 110.738 | |
C7 | C1 | C8 | 110.013 | H9 | C6 | H10 | 108.254 | |
H11 | C7 | H13 | 107.811 | H11 | C7 | H15 | 107.814 | |
H12 | C8 | H14 | 107.811 | H12 | C8 | H16 | 107.814 | |
H13 | C7 | H15 | 107.582 | H14 | C8 | H16 | 107.582 | |
H17 | C2 | H18 | 107.885 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.390 | |||
2 | C | 0.005 | |||
3 | H | 0.038 | |||
4 | S | -0.124 | |||
5 | H | 0.091 | |||
6 | C | -0.076 | |||
7 | C | 0.012 | |||
8 | C | 0.012 | |||
9 | H | 0.064 | |||
10 | H | 0.064 | |||
11 | H | 0.035 | |||
12 | H | 0.035 | |||
13 | H | 0.049 | |||
14 | H | 0.049 | |||
15 | H | 0.034 | |||
16 | H | 0.034 | |||
17 | H | 0.034 | |||
18 | H | 0.034 |
x | y | z | Total | |
---|---|---|---|---|
-1.242 | 0.905 | 0.000 | 1.536 | |
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> | 244.118 |
---|---|
(<r2>)1/2 | 15.624 |