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 | -346.674941 |
Energy at 298.15K | -346.683967 |
HF Energy | -346.674941 |
Nuclear repulsion energy | 346.162421 |
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' | 3258 | 3102 | 6.68 | |||
2 | A' | 3247 | 3092 | 6.92 | |||
3 | A' | 3237 | 3083 | 25.38 | |||
4 | A' | 3224 | 3070 | 11.99 | |||
5 | A' | 3214 | 3061 | 1.12 | |||
6 | A' | 3184 | 3032 | 22.13 | |||
7 | A' | 3036 | 2891 | 54.95 | |||
8 | A' | 1689 | 1609 | 95.44 | |||
9 | A' | 1670 | 1590 | 16.81 | |||
10 | A' | 1562 | 1487 | 95.35 | |||
11 | A' | 1521 | 1449 | 45.67 | |||
12 | A' | 1507 | 1435 | 2.45 | |||
13 | A' | 1488 | 1417 | 0.67 | |||
14 | A' | 1381 | 1316 | 7.13 | |||
15 | A' | 1360 | 1295 | 76.08 | |||
16 | A' | 1318 | 1255 | 188.24 | |||
17 | A' | 1231 | 1172 | 11.12 | |||
18 | A' | 1211 | 1153 | 0.98 | |||
19 | A' | 1187 | 1131 | 3.18 | |||
20 | A' | 1124 | 1071 | 10.49 | |||
21 | A' | 1107 | 1054 | 50.00 | |||
22 | A' | 1061 | 1011 | 2.18 | |||
23 | A' | 1017 | 968 | 0.64 | |||
24 | A' | 813 | 774 | 15.57 | |||
25 | A' | 630 | 600 | 0.48 | |||
26 | A' | 567 | 540 | 5.92 | |||
27 | A' | 455 | 433 | 0.84 | |||
28 | A' | 279 | 265 | 3.28 | |||
29 | A" | 3107 | 2959 | 39.96 | |||
30 | A" | 1504 | 1432 | 9.19 | |||
31 | A" | 1188 | 1131 | 0.93 | |||
32 | A" | 1003 | 956 | 0.09 | |||
33 | A" | 988 | 941 | 0.84 | |||
34 | A" | 906 | 863 | 7.51 | |||
35 | A" | 835 | 795 | 0.00 | |||
36 | A" | 770 | 733 | 70.59 | |||
37 | A" | 705 | 671 | 31.29 | |||
38 | A" | 524 | 499 | 11.44 | |||
39 | A" | 426 | 406 | 0.02 | |||
40 | A" | 282 | 269 | 0.27 | |||
41 | A" | 215 | 205 | 0.38 | |||
42 | A" | 93 | 88 | 5.11 |
A | B | C |
---|---|---|
0.16866 | 0.05241 | 0.04029 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.526 | 0.000 |
C2 | 0.931 | -0.514 | 0.000 |
C3 | 0.480 | -1.835 | 0.000 |
C4 | -0.878 | -2.128 | 0.000 |
C5 | -1.800 | -1.080 | 0.000 |
C6 | -1.369 | 0.238 | 0.000 |
O7 | 0.319 | 1.853 | 0.000 |
C8 | 1.687 | 2.215 | 0.000 |
H9 | 1.996 | -0.318 | 0.000 |
H10 | 1.209 | -2.639 | 0.000 |
H11 | -1.218 | -3.159 | 0.000 |
H12 | -2.865 | -1.292 | 0.000 |
H13 | -2.072 | 1.064 | 0.000 |
H14 | 1.710 | 3.305 | 0.000 |
H15 | 2.196 | 1.841 | 0.896 |
H16 | 2.196 | 1.841 | -0.896 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3958 | 2.4100 | 2.7963 | 2.4129 | 1.3991 | 1.3639 | 2.3869 | 2.1672 | 3.3887 | 3.8811 | 3.3933 | 2.1410 | 3.2625 | 2.7116 | 2.7116 | C2 | 1.3958 | 1.3967 | 2.4247 | 2.7894 | 2.4197 | 2.4439 | 2.8318 | 1.0830 | 2.1437 | 3.4077 | 3.8749 | 3.3924 | 3.8974 | 2.8191 | 2.8191 | C3 | 2.4100 | 1.3967 | 1.3888 | 2.4019 | 2.7780 | 3.6914 | 4.2268 | 2.1454 | 1.0855 | 2.1521 | 3.3886 | 3.8624 | 5.2856 | 4.1550 | 4.1550 | C4 | 2.7963 | 2.4247 | 1.3888 | 1.3964 | 2.4170 | 4.1570 | 5.0444 | 3.3967 | 2.1487 | 1.0848 | 2.1562 | 3.4084 | 6.0182 | 5.0998 | 5.0998 | C5 | 2.4129 | 2.7894 | 2.4019 | 1.3964 | 1.3870 | 3.6183 | 4.7978 | 3.8722 | 3.3894 | 2.1589 | 1.0856 | 2.1610 | 5.6169 | 5.0305 | 5.0305 | C6 | 1.3991 | 2.4197 | 2.7780 | 2.4170 | 1.3870 | 2.3358 | 3.6396 | 3.4107 | 3.8635 | 3.4003 | 2.1397 | 1.0846 | 4.3456 | 4.0102 | 4.0102 | O7 | 1.3639 | 2.4439 | 3.6914 | 4.1570 | 3.6183 | 2.3358 | 1.4148 | 2.7427 | 4.5790 | 5.2415 | 4.4749 | 2.5182 | 2.0108 | 2.0798 | 2.0798 | C8 | 2.3869 | 2.8318 | 4.2268 | 5.0444 | 4.7978 | 3.6396 | 1.4148 | 2.5521 | 4.8781 | 6.1087 | 5.7461 | 3.9314 | 1.0899 | 1.0965 | 1.0965 | H9 | 2.1672 | 1.0830 | 2.1454 | 3.3967 | 3.8722 | 3.4107 | 2.7427 | 2.5521 | 2.4511 | 4.2892 | 4.9577 | 4.2966 | 3.6343 | 2.3458 | 2.3458 | H10 | 3.3887 | 2.1437 | 1.0855 | 2.1487 | 3.3894 | 3.8635 | 4.5790 | 4.8781 | 2.4511 | 2.4816 | 4.2913 | 4.9478 | 5.9654 | 4.6742 | 4.6742 | H11 | 3.8811 | 3.4077 | 2.1521 | 1.0848 | 2.1589 | 3.4003 | 5.2415 | 6.1087 | 4.2892 | 2.4816 | 2.4901 | 4.3083 | 7.0957 | 6.1198 | 6.1198 | H12 | 3.3933 | 3.8749 | 3.3886 | 2.1562 | 1.0856 | 2.1397 | 4.4749 | 5.7461 | 4.9577 | 4.2913 | 2.4901 | 2.4853 | 6.4852 | 6.0192 | 6.0192 | H13 | 2.1410 | 3.3924 | 3.8624 | 3.4084 | 2.1610 | 1.0846 | 2.5182 | 3.9314 | 4.2966 | 4.9478 | 4.3083 | 2.4853 | 4.3962 | 4.4301 | 4.4301 | H14 | 3.2625 | 3.8974 | 5.2856 | 6.0182 | 5.6169 | 4.3456 | 2.0108 | 1.0899 | 3.6343 | 5.9654 | 7.0957 | 6.4852 | 4.3962 | 1.7841 | 1.7841 | H15 | 2.7116 | 2.8191 | 4.1550 | 5.0998 | 5.0305 | 4.0102 | 2.0798 | 1.0965 | 2.3458 | 4.6742 | 6.1198 | 6.0192 | 4.4301 | 1.7841 | 1.7917 | H16 | 2.7116 | 2.8191 | 4.1550 | 5.0998 | 5.0305 | 4.0102 | 2.0798 | 1.0965 | 2.3458 | 4.6742 | 6.1198 | 6.0192 | 4.4301 | 1.7841 | 1.7917 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 119.320 | C1 | C2 | H9 | 121.411 | |
C1 | C6 | C5 | 120.007 | C1 | C6 | H13 | 118.536 | |
C1 | O7 | C8 | 118.394 | C2 | C1 | C6 | 119.939 | |
C2 | C1 | O7 | 124.643 | C2 | C3 | C4 | 121.032 | |
C2 | C3 | H10 | 118.923 | C3 | C2 | H9 | 119.269 | |
C3 | C4 | C5 | 119.162 | C3 | C4 | H11 | 120.420 | |
C4 | C3 | H10 | 120.045 | C4 | C5 | C6 | 120.540 | |
C4 | C5 | H12 | 120.101 | C5 | C4 | H11 | 120.418 | |
C5 | C6 | H13 | 121.457 | C6 | C1 | O7 | 115.418 | |
C6 | C5 | H12 | 119.360 | O7 | C8 | H14 | 106.071 | |
O7 | C8 | H15 | 111.188 | O7 | C8 | H16 | 111.188 | |
H14 | C8 | H15 | 109.373 | H14 | C8 | H16 | 109.373 | |
H15 | C8 | H16 | 109.570 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.332 | |||
2 | C | 0.372 | |||
3 | C | -0.470 | |||
4 | C | -0.106 | |||
5 | C | -0.221 | |||
6 | C | 0.052 | |||
7 | O | -0.353 | |||
8 | C | -0.165 | |||
9 | H | 0.141 | |||
10 | H | 0.152 | |||
11 | H | 0.151 | |||
12 | H | 0.154 | |||
13 | H | 0.161 | |||
14 | H | 0.164 | |||
15 | H | 0.150 | |||
16 | H | 0.150 |
x | y | z | Total | |
---|---|---|---|---|
1.384 | 0.054 | 0.000 | 1.386 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 13.897 | 1.317 | 0.000 |
y | 1.317 | 15.103 | 0.000 |
z | 0.000 | 0.000 | 7.763 |
<r2> | 273.613 |
---|---|
(<r2>)1/2 | 16.541 |