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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -631.680817 |
Energy at 298.15K | -631.691978 |
HF Energy | -631.680817 |
Nuclear repulsion energy |
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 | 3091 | 3030 | 24.84 | |||
2 | A | 3087 | 3026 | 28.96 | |||
3 | A | 3074 | 3014 | 19.09 | |||
4 | A | 3073 | 3013 | 21.96 | |||
5 | A | 3064 | 3004 | 2.75 | |||
6 | A | 3063 | 3003 | 14.44 | |||
7 | A | 3024 | 2965 | 8.99 | |||
8 | A | 3017 | 2958 | 18.66 | |||
9 | A | 3001 | 2942 | 26.56 | |||
10 | A | 2997 | 2938 | 25.00 | |||
11 | A | 1509 | 1479 | 2.30 | |||
12 | A | 1506 | 1476 | 7.11 | |||
13 | A | 1503 | 1473 | 3.50 | |||
14 | A | 1500 | 1471 | 9.82 | |||
15 | A | 1476 | 1447 | 6.89 | |||
16 | A | 1461 | 1432 | 3.57 | |||
17 | A | 1410 | 1382 | 3.22 | |||
18 | A | 1400 | 1373 | 6.17 | |||
19 | A | 1291 | 1266 | 0.12 | |||
20 | A | 1266 | 1241 | 6.07 | |||
21 | A | 1246 | 1222 | 2.76 | |||
22 | A | 1240 | 1216 | 0.91 | |||
23 | A | 1075 | 1054 | 13.55 | |||
24 | A | 1063 | 1043 | 53.35 | |||
25 | A | 1048 | 1028 | 27.69 | |||
26 | A | 1036 | 1016 | 22.62 | |||
27 | A | 1007 | 988 | 5.08 | |||
28 | A | 971 | 952 | 1.24 | |||
29 | A | 961 | 942 | 7.20 | |||
30 | A | 789 | 773 | 8.96 | |||
31 | A | 757 | 742 | 7.55 | |||
32 | A | 627 | 615 | 21.46 | |||
33 | A | 541 | 531 | 8.73 | |||
34 | A | 456 | 447 | 3.55 | |||
35 | A | 349 | 342 | 0.52 | |||
36 | A | 297 | 291 | 2.09 | |||
37 | A | 281 | 275 | 1.33 | |||
38 | A | 223 | 218 | 0.65 | |||
39 | A | 201 | 197 | 4.97 | |||
40 | A | 190 | 187 | 4.25 | |||
41 | A | 118 | 115 | 2.45 | |||
42 | A | 65 | 64 | 0.12 |
A | B | C |
---|---|---|
0.10809 | 0.08121 | 0.05770 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.419 | 1.518 | 0.562 |
H2 | 2.119 | 2.335 | 0.338 |
H3 | 0.596 | 1.934 | 1.159 |
H4 | 1.945 | 0.765 | 1.166 |
C5 | -2.270 | 0.664 | -0.099 |
H6 | -2.551 | 0.272 | -1.088 |
H7 | -3.192 | 0.765 | 0.492 |
H8 | -1.851 | 1.670 | -0.235 |
C9 | -1.290 | -0.268 | 0.612 |
H10 | -1.764 | -1.223 | 0.882 |
H11 | -0.868 | 0.164 | 1.529 |
C12 | 0.919 | 0.875 | -0.727 |
H13 | 0.194 | 1.492 | -1.278 |
S14 | 0.142 | -0.805 | -0.454 |
O15 | 1.086 | -1.585 | 0.452 |
H16 | 1.754 | 0.650 | -1.405 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | S14 | O15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0994 | 1.0986 | 1.0990 | 3.8440 | 4.4758 | 4.6730 | 3.3695 | 3.2455 | 4.2123 | 2.8280 | 1.5250 | 2.2106 | 2.8384 | 3.1222 | 2.1761 | H2 | 1.0994 | 1.7762 | 1.7836 | 4.7171 | 5.3007 | 5.5410 | 4.0663 | 4.2986 | 5.2946 | 3.8801 | 2.1696 | 2.6512 | 3.7941 | 4.0554 | 2.4519 | H3 | 1.0986 | 1.7762 | 1.7848 | 3.3780 | 4.2088 | 4.0206 | 2.8289 | 2.9509 | 3.9511 | 2.3266 | 2.1870 | 2.5090 | 3.2105 | 3.6223 | 3.0927 | H4 | 1.0990 | 1.7836 | 1.7848 | 4.4020 | 5.0531 | 5.1814 | 4.1465 | 3.4413 | 4.2177 | 2.8992 | 2.1566 | 3.0931 | 2.8879 | 2.6020 | 2.5811 | C5 | 3.8440 | 4.7171 | 3.3780 | 4.4020 | 1.1004 | 1.0996 | 1.0984 | 1.5276 | 2.1854 | 2.2057 | 3.2570 | 2.8541 | 2.8459 | 4.0769 | 4.2309 | H6 | 4.4758 | 5.3007 | 4.2088 | 5.0531 | 1.1004 | 1.7748 | 1.7808 | 2.1839 | 2.5945 | 3.1130 | 3.5397 | 3.0092 | 2.9680 | 4.3635 | 4.3328 | H7 | 4.6730 | 5.5410 | 4.0206 | 5.1814 | 1.0996 | 1.7748 | 1.7738 | 2.1677 | 2.4783 | 2.6153 | 4.2893 | 3.8890 | 3.8043 | 4.8810 | 5.2988 | H8 | 3.3695 | 4.0663 | 2.8289 | 4.1465 | 1.0984 | 1.7808 | 1.7738 | 2.1883 | 3.1019 | 2.5193 | 2.9232 | 2.3022 | 3.1847 | 4.4374 | 3.9251 | C9 | 3.2455 | 4.2986 | 2.9509 | 3.4413 | 1.5276 | 2.1839 | 2.1677 | 2.1883 | 1.0991 | 1.0981 | 2.8252 | 2.9785 | 1.8640 | 2.7212 | 3.7658 | H10 | 4.2123 | 5.2946 | 3.9511 | 4.2177 | 2.1854 | 2.5945 | 2.4783 | 3.1019 | 1.0991 | 1.7732 | 3.7667 | 3.9830 | 2.3644 | 2.9048 | 4.5950 | H11 | 2.8280 | 3.8801 | 2.3266 | 2.8992 | 2.2057 | 3.1130 | 2.6153 | 2.5193 | 1.0981 | 1.7732 | 2.9646 | 3.2813 | 2.4266 | 2.8347 | 3.9649 | C12 | 1.5250 | 2.1696 | 2.1870 | 2.1566 | 3.2570 | 3.5397 | 4.2893 | 2.9232 | 2.8252 | 3.7667 | 2.9646 | 1.0992 | 1.8711 | 2.7332 | 1.0992 | H13 | 2.2106 | 2.6512 | 2.5090 | 3.0931 | 2.8541 | 3.0092 | 3.8890 | 2.3022 | 2.9785 | 3.9830 | 3.2813 | 1.0992 | 2.4403 | 3.6403 | 1.7774 | S14 | 2.8384 | 3.7941 | 3.2105 | 2.8879 | 2.8459 | 2.9680 | 3.8043 | 3.1847 | 1.8640 | 2.3644 | 2.4266 | 1.8711 | 2.4403 | 1.5230 | 2.3708 | O15 | 3.1222 | 4.0554 | 3.6223 | 2.6020 | 4.0769 | 4.3635 | 4.8810 | 4.4374 | 2.7212 | 2.9048 | 2.8347 | 2.7332 | 3.6403 | 1.5230 | 2.9815 | H16 | 2.1761 | 2.4519 | 3.0927 | 2.5811 | 4.2309 | 4.3328 | 5.2988 | 3.9251 | 3.7658 | 4.5950 | 3.9649 | 1.0992 | 1.7774 | 2.3708 | 2.9815 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C12 | H13 | 113.391 | C1 | C12 | S14 | 113.764 | |
C1 | C12 | H16 | 110.278 | H2 | C1 | H3 | 107.643 | |
H2 | C1 | H4 | 108.626 | H2 | C1 | C12 | 110.349 | |
H3 | C1 | H4 | 108.538 | H3 | C1 | C12 | 112.064 | |
H4 | C1 | C12 | 109.534 | C5 | C9 | H10 | 110.908 | |
C5 | C9 | H11 | 113.038 | C5 | C9 | S14 | 114.210 | |
H6 | C5 | H7 | 107.648 | H6 | C5 | H8 | 108.147 | |
H6 | C5 | C9 | 111.348 | H7 | C5 | H8 | 107.401 | |
H7 | C5 | C9 | 110.115 | H8 | C5 | C9 | 112.000 | |
C9 | S14 | C12 | 100.316 | C9 | S14 | O15 | 107.127 | |
H10 | C9 | H11 | 107.090 | H10 | C9 | S14 | 102.864 | |
H11 | C9 | S14 | 108.029 | C12 | S14 | O15 | 107.375 | |
H13 | C12 | S14 | 108.136 | H13 | C12 | H16 | 107.304 | |
S14 | C12 | H16 | 103.310 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.472 | |||
2 | H | 0.164 | |||
3 | H | 0.156 | |||
4 | H | 0.197 | |||
5 | C | -0.482 | |||
6 | H | 0.170 | |||
7 | H | 0.171 | |||
8 | H | 0.166 | |||
9 | C | -0.458 | |||
10 | H | 0.191 | |||
11 | H | 0.192 | |||
12 | C | -0.462 | |||
13 | H | 0.171 | |||
14 | S | 0.716 | |||
15 | O | -0.609 | |||
16 | H | 0.190 |
x | y | z | Total | |
---|---|---|---|---|
-2.158 | 3.113 | -0.806 | 3.873 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.937 | 0.008 | -0.271 |
y | 0.008 | 9.929 | -0.310 |
z | -0.271 | -0.310 | 8.251 |
<r2> | 224.784 |
---|---|
(<r2>)1/2 | 14.993 |