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 | -345.682632 |
Energy at 298.15K | -345.690960 |
HF Energy | -345.682632 |
Nuclear repulsion energy | 390.346503 |
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' | 3167 | 3150 | 17.33 | |||
2 | A' | 3142 | 3124 | 4.22 | |||
3 | A' | 3132 | 3114 | 24.79 | |||
4 | A' | 3118 | 3101 | 29.50 | |||
5 | A' | 3107 | 3090 | 3.46 | |||
6 | A' | 3100 | 3083 | 2.81 | |||
7 | A' | 2967 | 2951 | 9.43 | |||
8 | A' | 1571 | 1563 | 1.16 | |||
9 | A' | 1563 | 1554 | 1.46 | |||
10 | A' | 1542 | 1533 | 1.42 | |||
11 | A' | 1468 | 1459 | 3.21 | |||
12 | A' | 1464 | 1456 | 6.05 | |||
13 | A' | 1436 | 1428 | 13.08 | |||
14 | A' | 1355 | 1348 | 2.16 | |||
15 | A' | 1321 | 1314 | 0.45 | |||
16 | A' | 1295 | 1288 | 1.09 | |||
17 | A' | 1219 | 1213 | 3.87 | |||
18 | A' | 1202 | 1196 | 0.32 | |||
19 | A' | 1177 | 1171 | 2.24 | |||
20 | A' | 1161 | 1154 | 0.60 | |||
21 | A' | 1129 | 1123 | 0.45 | |||
22 | A' | 1078 | 1072 | 1.11 | |||
23 | A' | 1014 | 1009 | 2.59 | |||
24 | A' | 909 | 904 | 9.34 | |||
25 | A' | 859 | 855 | 2.70 | |||
26 | A' | 832 | 827 | 1.29 | |||
27 | A' | 731 | 727 | 1.24 | |||
28 | A' | 604 | 600 | 1.30 | |||
29 | A' | 534 | 531 | 0.10 | |||
30 | A' | 378 | 376 | 1.51 | |||
31 | A" | 2992 | 2976 | 9.45 | |||
32 | A" | 1163 | 1156 | 1.50 | |||
33 | A" | 970 | 965 | 0.03 | |||
34 | A" | 938 | 933 | 1.63 | |||
35 | A" | 931 | 926 | 0.98 | |||
36 | A" | 911 | 906 | 3.04 | |||
37 | A" | 851 | 847 | 0.44 | |||
38 | A" | 764 | 759 | 54.52 | |||
39 | A" | 718 | 714 | 25.12 | |||
40 | A" | 690 | 686 | 13.95 | |||
41 | A" | 550 | 547 | 5.94 | |||
42 | A" | 417 | 415 | 8.33 | |||
43 | A" | 391 | 389 | 5.51 | |||
44 | A" | 206 | 205 | 3.51 | |||
45 | A" | 188 | 187 | 1.38 |
A | B | C |
---|---|---|
0.12356 | 0.05156 | 0.03664 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.307 | 0.003 | 0.000 |
C2 | -1.887 | -1.342 | 0.000 |
C3 | -0.516 | -1.670 | 0.000 |
C4 | -1.361 | 1.054 | 0.000 |
C5 | 0.000 | 0.736 | 0.000 |
C6 | 0.428 | -0.628 | 0.000 |
C7 | 1.910 | -0.650 | 0.000 |
C8 | 2.393 | 0.622 | 0.000 |
C9 | 1.242 | 1.640 | 0.000 |
H10 | -3.373 | 0.236 | 0.000 |
H11 | -2.633 | -2.139 | 0.000 |
H12 | -0.196 | -2.714 | 0.000 |
H13 | -1.695 | 2.094 | 0.000 |
H14 | 2.504 | -1.562 | 0.000 |
H15 | 3.440 | 0.916 | 0.000 |
H16 | 1.275 | 2.291 | 0.893 |
H17 | 1.275 | 2.291 | -0.893 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4096 | 2.4516 | 1.4143 | 2.4208 | 2.8071 | 4.2677 | 4.7405 | 3.9083 | 1.0913 | 2.1672 | 3.4412 | 2.1784 | 5.0596 | 5.8196 | 4.3435 | 4.3435 | C2 | 1.4096 | 1.4102 | 2.4536 | 2.8072 | 2.4230 | 3.8602 | 4.7092 | 4.3226 | 2.1681 | 1.0915 | 2.1778 | 3.4415 | 4.3969 | 5.7865 | 4.8989 | 4.8989 | C3 | 2.4516 | 1.4102 | 2.8524 | 2.4606 | 1.4062 | 2.6320 | 3.7033 | 3.7478 | 3.4353 | 2.1685 | 1.0916 | 3.9444 | 3.0219 | 4.7265 | 4.4381 | 4.4381 | C4 | 1.4143 | 2.4536 | 2.8524 | 1.3976 | 2.4552 | 3.6879 | 3.7781 | 2.6677 | 2.1724 | 3.4375 | 3.9440 | 1.0921 | 4.6669 | 4.8030 | 3.0456 | 3.0456 | C5 | 2.4208 | 2.8072 | 2.4606 | 1.3976 | 1.4290 | 2.3594 | 2.3952 | 1.5361 | 3.4102 | 3.8986 | 3.4552 | 2.1720 | 3.3984 | 3.4450 | 2.2006 | 2.2006 | C6 | 2.8071 | 2.4230 | 1.4062 | 2.4552 | 1.4290 | 1.4824 | 2.3286 | 2.4093 | 3.8984 | 3.4138 | 2.1774 | 3.4516 | 2.2766 | 3.3849 | 3.1677 | 3.1677 | C7 | 4.2677 | 3.8602 | 2.6320 | 3.6879 | 2.3594 | 1.4824 | 1.3600 | 2.3848 | 5.3573 | 4.7812 | 2.9491 | 4.5301 | 1.0887 | 2.1890 | 3.1379 | 3.1379 | C8 | 4.7405 | 4.7092 | 3.7033 | 3.7781 | 2.3952 | 2.3286 | 1.3600 | 1.5362 | 5.7789 | 5.7343 | 4.2224 | 4.3444 | 2.1868 | 1.0881 | 2.1981 | 2.1981 | C9 | 3.9083 | 4.3226 | 3.7478 | 2.6677 | 1.5361 | 2.4093 | 2.3848 | 1.5362 | 4.8239 | 5.4126 | 4.5850 | 2.9717 | 3.4415 | 2.3146 | 1.1060 | 1.1060 | H10 | 1.0913 | 2.1681 | 3.4353 | 2.1724 | 3.4102 | 3.8984 | 5.3573 | 5.7789 | 4.8239 | 2.4884 | 4.3361 | 2.5034 | 6.1464 | 6.8475 | 5.1603 | 5.1603 | H11 | 2.1672 | 1.0915 | 2.1685 | 3.4375 | 3.8986 | 3.4138 | 4.7812 | 5.7343 | 5.4126 | 2.4884 | 2.5041 | 4.3358 | 5.1695 | 6.7985 | 5.9748 | 5.9748 | H12 | 3.4412 | 2.1778 | 1.0916 | 3.9440 | 3.4552 | 2.1774 | 2.9491 | 4.2224 | 4.5850 | 4.3361 | 2.5041 | 5.0361 | 2.9354 | 5.1378 | 5.2924 | 5.2924 | H13 | 2.1784 | 3.4415 | 3.9444 | 1.0921 | 2.1720 | 3.4516 | 4.5301 | 4.3444 | 2.9717 | 2.5034 | 4.3358 | 5.0361 | 5.5674 | 5.2686 | 3.1078 | 3.1078 | H14 | 5.0596 | 4.3969 | 3.0219 | 4.6669 | 3.3984 | 2.2766 | 1.0887 | 2.1868 | 3.4415 | 6.1464 | 5.1695 | 2.9354 | 5.5674 | 2.6488 | 4.1415 | 4.1415 | H15 | 5.8196 | 5.7865 | 4.7265 | 4.8030 | 3.4450 | 3.3849 | 2.1890 | 1.0881 | 2.3146 | 6.8475 | 6.7985 | 5.1378 | 5.2686 | 2.6488 | 2.7159 | 2.7159 | H16 | 4.3435 | 4.8989 | 4.4381 | 3.0456 | 2.2006 | 3.1677 | 3.1379 | 2.1981 | 1.1060 | 5.1603 | 5.9748 | 5.2924 | 3.1078 | 4.1415 | 2.7159 | 1.7869 | H17 | 4.3435 | 4.8989 | 4.4381 | 3.0456 | 2.2006 | 3.1677 | 3.1379 | 2.1981 | 1.1060 | 5.1603 | 5.9748 | 5.2924 | 3.1078 | 4.1415 | 2.7159 | 1.7869 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 120.784 | C1 | C2 | H11 | 119.570 | |
C1 | C4 | C5 | 118.842 | C1 | C4 | H13 | 120.170 | |
C2 | C1 | C4 | 120.653 | C2 | C1 | H10 | 119.671 | |
C2 | C3 | C6 | 118.706 | C2 | C3 | H12 | 120.498 | |
C3 | C2 | H11 | 119.646 | C3 | C6 | C5 | 120.422 | |
C3 | C6 | C7 | 131.320 | C4 | C1 | H10 | 119.676 | |
C4 | C5 | C6 | 120.592 | C4 | C5 | C9 | 130.772 | |
C5 | C4 | H13 | 120.988 | C5 | C6 | C7 | 108.258 | |
C5 | C9 | C8 | 102.453 | C5 | C9 | H16 | 111.767 | |
C5 | C9 | H17 | 111.767 | C6 | C3 | H12 | 120.796 | |
C6 | C5 | C9 | 108.636 | C6 | C7 | C8 | 109.944 | |
C6 | C7 | H14 | 123.896 | C7 | C8 | C9 | 110.710 | |
C7 | C8 | H15 | 126.448 | C8 | C7 | H14 | 126.160 | |
C8 | C9 | H16 | 111.554 | C8 | C9 | H17 | 111.554 | |
C9 | C8 | H15 | 122.842 | H16 | C9 | H17 | 107.770 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.161 | |||
2 | C | -0.159 | |||
3 | C | -0.214 | |||
4 | C | -0.212 | |||
5 | C | 0.073 | |||
6 | C | 0.054 | |||
7 | C | -0.159 | |||
8 | C | -0.144 | |||
9 | C | -0.450 | |||
10 | H | 0.159 | |||
11 | H | 0.160 | |||
12 | H | 0.156 | |||
13 | H | 0.155 | |||
14 | H | 0.157 | |||
15 | H | 0.162 | |||
16 | H | 0.211 | |||
17 | H | 0.211 |
x | y | z | Total | |
---|---|---|---|---|
0.423 | 0.558 | 0.000 | 0.700 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 17.728 | 1.664 | 0.000 |
y | 1.664 | 14.835 | 0.000 |
z | 0.000 | 0.000 | 4.345 |
<r2> | 299.187 |
---|---|
(<r2>)1/2 | 17.297 |