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 | -588.019506 |
Energy at 298.15K | -588.031024 |
Nuclear repulsion energy | 306.609199 |
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 | 3478 | 3104 | 2.51 | |||
2 | A | 3469 | 3096 | 1.73 | |||
3 | A | 3458 | 3086 | 5.07 | |||
4 | A | 3450 | 3079 | 0.62 | |||
5 | A | 3421 | 3053 | 3.99 | |||
6 | A | 3343 | 2983 | 2.74 | |||
7 | A | 3341 | 2981 | 3.55 | |||
8 | A | 3327 | 2969 | 8.30 | |||
9 | A | 3312 | 2956 | 8.32 | |||
10 | A | 3304 | 2949 | 3.31 | |||
11 | A | 1688 | 1506 | 2.72 | |||
12 | A | 1687 | 1505 | 0.99 | |||
13 | A | 1684 | 1503 | 2.12 | |||
14 | A | 1670 | 1491 | 0.42 | |||
15 | A | 1663 | 1484 | 0.94 | |||
16 | A | 1573 | 1404 | 0.50 | |||
17 | A | 1501 | 1340 | 2.77 | |||
18 | A | 1479 | 1320 | 1.12 | |||
19 | A | 1442 | 1287 | 3.27 | |||
20 | A | 1437 | 1282 | 3.73 | |||
21 | A | 1403 | 1252 | 19.48 | |||
22 | A | 1346 | 1201 | 2.28 | |||
23 | A | 1303 | 1162 | 2.08 | |||
24 | A | 1255 | 1120 | 0.70 | |||
25 | A | 1190 | 1062 | 1.24 | |||
26 | A | 1172 | 1046 | 1.09 | |||
27 | A | 1132 | 1010 | 3.84 | |||
28 | A | 1118 | 998 | 0.11 | |||
29 | A | 1058 | 944 | 3.31 | |||
30 | A | 1040 | 928 | 1.69 | |||
31 | A | 968 | 864 | 0.34 | |||
32 | A | 930 | 830 | 1.14 | |||
33 | A | 914 | 815 | 0.62 | |||
34 | A | 804 | 717 | 0.22 | |||
35 | A | 736 | 656 | 0.18 | |||
36 | A | 565 | 504 | 1.24 | |||
37 | A | 496 | 443 | 0.51 | |||
38 | A | 421 | 376 | 0.21 | |||
39 | A | 293 | 262 | 0.37 | |||
40 | A | 234 | 209 | 0.07 | |||
41 | A | 219 | 196 | 0.03 | |||
42 | A | 74 | 66 | 0.34 |
A | B | C |
---|---|---|
0.13455 | 0.09101 | 0.05958 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.293 | 0.146 | 0.238 |
H2 | -2.218 | 0.040 | 1.331 |
H3 | -2.861 | 1.063 | 0.015 |
H4 | -2.861 | -0.712 | -0.154 |
S5 | 0.111 | -1.317 | -0.080 |
C6 | 1.660 | -0.399 | 0.301 |
H7 | 2.518 | -0.863 | -0.215 |
H8 | 1.872 | -0.429 | 1.385 |
C9 | -0.877 | 0.214 | -0.412 |
H10 | -1.011 | 0.326 | -1.506 |
C11 | 1.462 | 1.081 | -0.158 |
H12 | 1.675 | 1.171 | -1.237 |
H13 | 2.140 | 1.762 | 0.384 |
C14 | -0.033 | 1.426 | 0.110 |
H15 | -0.333 | 2.362 | -0.392 |
H16 | -0.196 | 1.551 | 1.194 |
C1 | H2 | H3 | H4 | S5 | C6 | H7 | H8 | C9 | H10 | C11 | H12 | H13 | C14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1008 | 1.1019 | 1.1012 | 2.8323 | 3.9910 | 4.9370 | 4.3585 | 1.5598 | 2.1726 | 3.8899 | 4.3558 | 4.7209 | 2.6007 | 3.0252 | 2.6998 | H2 | 1.1008 | 1.7871 | 1.7855 | 3.0424 | 4.0360 | 5.0631 | 4.1168 | 2.2057 | 3.0966 | 4.1033 | 4.7983 | 4.7802 | 2.8608 | 3.4516 | 2.5278 | H3 | 1.1019 | 1.7871 | 1.7837 | 3.8089 | 4.7598 | 5.7181 | 5.1483 | 2.1998 | 2.5060 | 4.3260 | 4.7065 | 5.0627 | 2.8522 | 2.8710 | 2.9546 | H4 | 1.1012 | 1.7855 | 1.7837 | 3.0339 | 4.5547 | 5.3818 | 4.9854 | 2.2046 | 2.5158 | 4.6799 | 5.0291 | 5.6055 | 3.5551 | 3.9872 | 3.7478 | S5 | 2.8323 | 3.0424 | 3.8089 | 3.0339 | 1.8408 | 2.4537 | 2.4573 | 1.8521 | 2.4479 | 2.7534 | 3.1581 | 3.7167 | 2.7538 | 3.7186 | 3.1539 | C6 | 3.9910 | 4.0360 | 4.7598 | 4.5547 | 1.8408 | 1.1038 | 1.1055 | 2.7053 | 3.3048 | 1.5613 | 2.1968 | 2.2147 | 2.4966 | 3.4740 | 2.8363 | H7 | 4.9370 | 5.0631 | 5.7181 | 5.3818 | 2.4537 | 1.1038 | 1.7798 | 3.5673 | 3.9411 | 2.2126 | 2.4265 | 2.7184 | 3.4430 | 4.3074 | 3.8962 | H8 | 4.3585 | 4.1168 | 5.1483 | 4.9854 | 2.4573 | 1.1055 | 1.7798 | 3.3466 | 4.1521 | 2.1974 | 3.0776 | 2.4238 | 2.9494 | 3.9760 | 2.8696 | C9 | 1.5598 | 2.2057 | 2.1998 | 2.2046 | 1.8521 | 2.7053 | 3.5673 | 3.3466 | 1.1082 | 2.5071 | 2.8475 | 3.4830 | 1.5663 | 2.2157 | 2.1980 | H10 | 2.1726 | 3.0966 | 2.5060 | 2.5158 | 2.4479 | 3.3048 | 3.9411 | 4.1521 | 1.1082 | 2.9154 | 2.8281 | 3.9444 | 2.1854 | 2.4170 | 3.0750 | C11 | 3.8899 | 4.1033 | 4.3260 | 4.6799 | 2.7534 | 1.5613 | 2.2126 | 2.1974 | 2.5071 | 2.9154 | 1.1034 | 1.1033 | 1.5576 | 2.2171 | 2.1902 | H12 | 4.3558 | 4.7983 | 4.7065 | 5.0291 | 3.1581 | 2.1968 | 2.4265 | 3.0776 | 2.8475 | 2.8281 | 1.1034 | 1.7864 | 2.1900 | 2.4821 | 3.0908 | H13 | 4.7209 | 4.7802 | 5.0627 | 5.6055 | 3.7167 | 2.2147 | 2.7184 | 2.4238 | 3.4830 | 3.9444 | 1.1033 | 1.7864 | 2.2160 | 2.6600 | 2.4814 | C14 | 2.6007 | 2.8608 | 2.8522 | 3.5551 | 2.7538 | 2.4966 | 3.4430 | 2.9494 | 1.5663 | 2.1854 | 1.5576 | 2.1900 | 2.2160 | 1.1031 | 1.1035 | H15 | 3.0252 | 3.4516 | 2.8710 | 3.9872 | 3.7186 | 3.4740 | 4.3074 | 3.9760 | 2.2157 | 2.4170 | 2.2171 | 2.4821 | 2.6600 | 1.1031 | 1.7868 | H16 | 2.6998 | 2.5278 | 2.9546 | 3.7478 | 3.1539 | 2.8363 | 3.8962 | 2.8696 | 2.1980 | 3.0750 | 2.1902 | 3.0908 | 2.4814 | 1.1035 | 1.7868 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C9 | S5 | 111.936 | C1 | C9 | H10 | 107.845 | |
C1 | C9 | C14 | 112.595 | H2 | C1 | H3 | 108.453 | |
H2 | C1 | H4 | 108.358 | H2 | C1 | C9 | 110.821 | |
H3 | C1 | H4 | 108.123 | H3 | C1 | C9 | 110.290 | |
H4 | C1 | C9 | 110.709 | S5 | C6 | H7 | 110.355 | |
S5 | C6 | H8 | 110.528 | S5 | C6 | C11 | 107.775 | |
S5 | C9 | H10 | 108.963 | S5 | C9 | C14 | 107.032 | |
C6 | S5 | C9 | 94.203 | C6 | C11 | H12 | 109.867 | |
C6 | C11 | H13 | 111.274 | C6 | C11 | C14 | 106.352 | |
H7 | C6 | H8 | 107.333 | H7 | C6 | C11 | 111.080 | |
H8 | C6 | C11 | 109.788 | C9 | C14 | C11 | 106.749 | |
C9 | C14 | H15 | 111.007 | C9 | C14 | H16 | 109.608 | |
H10 | C9 | C14 | 108.375 | C11 | C14 | H15 | 111.732 | |
C11 | C14 | H16 | 109.596 | H12 | C11 | H13 | 108.103 | |
H12 | C11 | C14 | 109.595 | H13 | C11 | C14 | 111.642 | |
H15 | C14 | H16 | 108.135 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.220 | |||
2 | H | 0.074 | |||
3 | H | 0.072 | |||
4 | H | 0.074 | |||
5 | S | 0.122 | |||
6 | C | -0.217 | |||
7 | H | 0.073 | |||
8 | H | 0.068 | |||
9 | C | -0.127 | |||
10 | H | 0.066 | |||
11 | C | -0.135 | |||
12 | H | 0.071 | |||
13 | H | 0.073 | |||
14 | C | -0.136 | |||
15 | H | 0.072 | |||
16 | H | 0.070 |
x | y | z | Total | |
---|---|---|---|---|
0.181 | 1.034 | 0.008 | 1.050 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.264 | -0.175 | 0.407 |
y | -0.175 | 5.163 | -0.077 |
z | 0.407 | -0.077 | 3.988 |
<r2> | 206.528 |
---|---|
(<r2>)1/2 | 14.371 |