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 | -382.779948 |
Energy at 298.15K | -382.788518 |
HF Energy | -382.779948 |
Nuclear repulsion energy | 400.494579 |
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' | 3228 | 3114 | 8.07 | |||
2 | A' | 3222 | 3109 | 8.85 | |||
3 | A' | 3212 | 3100 | 14.59 | |||
4 | A' | 3202 | 3090 | 6.90 | |||
5 | A' | 3192 | 3080 | 0.02 | |||
6 | A' | 3165 | 3054 | 10.53 | |||
7 | A' | 3057 | 2950 | 1.61 | |||
8 | A' | 1717 | 1657 | 86.48 | |||
9 | A' | 1632 | 1574 | 15.57 | |||
10 | A' | 1612 | 1556 | 8.97 | |||
11 | A' | 1543 | 1489 | 0.71 | |||
12 | A' | 1525 | 1472 | 14.93 | |||
13 | A' | 1505 | 1452 | 16.12 | |||
14 | A' | 1430 | 1380 | 38.89 | |||
15 | A' | 1386 | 1338 | 5.76 | |||
16 | A' | 1329 | 1282 | 1.94 | |||
17 | A' | 1272 | 1227 | 167.23 | |||
18 | A' | 1238 | 1194 | 30.14 | |||
19 | A' | 1228 | 1185 | 14.55 | |||
20 | A' | 1123 | 1083 | 7.43 | |||
21 | A' | 1114 | 1075 | 1.01 | |||
22 | A' | 1061 | 1024 | 7.27 | |||
23 | A' | 1036 | 1000 | 0.08 | |||
24 | A' | 962 | 928 | 38.09 | |||
25 | A' | 750 | 723 | 0.02 | |||
26 | A' | 658 | 635 | 0.75 | |||
27 | A' | 590 | 569 | 21.36 | |||
28 | A' | 476 | 459 | 0.48 | |||
29 | A' | 373 | 360 | 1.43 | |||
30 | A' | 225 | 217 | 5.11 | |||
31 | A" | 3113 | 3004 | 6.59 | |||
32 | A" | 1548 | 1494 | 13.09 | |||
33 | A" | 1095 | 1056 | 2.60 | |||
34 | A" | 1049 | 1012 | 0.73 | |||
35 | A" | 1024 | 988 | 0.60 | |||
36 | A" | 971 | 936 | 3.25 | |||
37 | A" | 882 | 851 | 0.29 | |||
38 | A" | 809 | 781 | 21.46 | |||
39 | A" | 734 | 708 | 58.73 | |||
40 | A" | 634 | 612 | 11.36 | |||
41 | A" | 442 | 426 | 0.91 | |||
42 | A" | 430 | 415 | 0.01 | |||
43 | A" | 194 | 187 | 0.78 | |||
44 | A" | 160 | 154 | 0.00 | |||
45 | A" | 83 | 80 | 2.85 |
A | B | C |
---|---|---|
0.12162 | 0.04068 | 0.03066 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.506 | 2.308 | 0.000 |
C2 | 0.108 | 1.705 | 0.000 |
C3 | 0.000 | 0.212 | 0.000 |
O4 | -0.909 | 2.413 | 0.000 |
C5 | 1.107 | -0.647 | 0.000 |
C6 | -1.293 | -0.332 | 0.000 |
C7 | 0.919 | -2.030 | 0.000 |
C8 | -1.482 | -1.709 | 0.000 |
C9 | -0.373 | -2.563 | 0.000 |
H10 | 1.416 | 3.395 | 0.000 |
H11 | 2.064 | 1.987 | 0.888 |
H12 | 2.064 | 1.987 | -0.888 |
H13 | 2.112 | -0.245 | 0.000 |
H14 | -2.127 | 0.360 | 0.000 |
H15 | 1.778 | -2.692 | 0.000 |
H16 | -2.484 | -2.122 | 0.000 |
H17 | -0.514 | -3.637 | 0.000 |
C1 | C2 | C3 | O4 | C5 | C6 | C7 | C8 | C9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5227 | 2.5809 | 2.4175 | 2.9818 | 3.8474 | 4.3775 | 5.0064 | 5.2203 | 1.0911 | 1.0962 | 1.0962 | 2.6237 | 4.1224 | 5.0068 | 5.9617 | 6.2791 | C2 | 1.5227 | 1.4971 | 1.2392 | 2.5556 | 2.4721 | 3.8225 | 3.7664 | 4.2948 | 2.1371 | 2.1667 | 2.1667 | 2.7966 | 2.6085 | 4.7032 | 4.6220 | 5.3787 | C3 | 2.5809 | 1.4971 | 2.3818 | 1.4011 | 1.4026 | 2.4234 | 2.4262 | 2.7996 | 3.4839 | 2.8639 | 2.8639 | 2.1613 | 2.1320 | 3.4047 | 3.4081 | 3.8835 | O4 | 2.4175 | 1.2392 | 2.3818 | 3.6648 | 2.7719 | 4.8051 | 4.1625 | 5.0051 | 2.5237 | 3.1319 | 3.1319 | 4.0244 | 2.3878 | 5.7690 | 4.8010 | 6.0638 | C5 | 2.9818 | 2.5556 | 1.4011 | 3.6648 | 2.4204 | 1.3957 | 2.7977 | 2.4202 | 4.0541 | 2.9405 | 2.9405 | 1.0831 | 3.3868 | 2.1518 | 3.8815 | 3.4013 | C6 | 3.8474 | 2.4721 | 1.4026 | 2.7719 | 2.4204 | 2.7892 | 1.3907 | 2.4136 | 4.6074 | 4.1758 | 4.1758 | 3.4066 | 1.0832 | 3.8730 | 2.1501 | 3.3963 | C7 | 4.3775 | 3.8225 | 2.4234 | 4.8051 | 1.3957 | 2.7892 | 2.4221 | 1.3972 | 5.4481 | 4.2710 | 4.2710 | 2.1473 | 3.8718 | 1.0838 | 3.4041 | 2.1535 | C8 | 5.0064 | 3.7664 | 2.4262 | 4.1625 | 2.7977 | 1.3907 | 2.4221 | 1.3993 | 5.8696 | 5.1988 | 5.1988 | 3.8808 | 2.1675 | 3.4041 | 1.0837 | 2.1570 | C9 | 5.2203 | 4.2948 | 2.7996 | 5.0051 | 2.4202 | 2.4136 | 1.3972 | 1.3993 | 6.2205 | 5.2374 | 5.2374 | 3.3981 | 3.4086 | 2.1542 | 2.1567 | 1.0840 | H10 | 1.0911 | 2.1371 | 3.4839 | 2.5237 | 4.0541 | 4.6074 | 5.4481 | 5.8696 | 6.2205 | 1.7859 | 1.7859 | 3.7061 | 4.6654 | 6.0975 | 6.7561 | 7.2926 | H11 | 1.0962 | 2.1667 | 2.8639 | 3.1319 | 2.9405 | 4.1758 | 4.2710 | 5.1988 | 5.2374 | 1.7859 | 1.7753 | 2.4030 | 4.5829 | 4.7712 | 6.1934 | 6.2511 | H12 | 1.0962 | 2.1667 | 2.8639 | 3.1319 | 2.9405 | 4.1758 | 4.2710 | 5.1988 | 5.2374 | 1.7859 | 1.7753 | 2.4030 | 4.5829 | 4.7712 | 6.1934 | 6.2511 | H13 | 2.6237 | 2.7966 | 2.1613 | 4.0244 | 1.0831 | 3.4066 | 2.1473 | 3.8808 | 3.3981 | 3.7061 | 2.4030 | 2.4030 | 4.2822 | 2.4695 | 4.9646 | 4.2904 | H14 | 4.1224 | 2.6085 | 2.1320 | 2.3878 | 3.3868 | 1.0832 | 3.8718 | 2.1675 | 3.4086 | 4.6654 | 4.5829 | 4.5829 | 4.2822 | 4.9556 | 2.5072 | 4.3102 | H15 | 5.0068 | 4.7032 | 3.4047 | 5.7690 | 2.1518 | 3.8730 | 1.0838 | 3.4041 | 2.1542 | 6.0975 | 4.7712 | 4.7712 | 2.4695 | 4.9556 | 4.2994 | 2.4794 | H16 | 5.9617 | 4.6220 | 3.4081 | 4.8010 | 3.8815 | 2.1501 | 3.4041 | 1.0837 | 2.1567 | 6.7561 | 6.1934 | 6.1934 | 4.9646 | 2.5072 | 4.2994 | 2.4851 | H17 | 6.2791 | 5.3787 | 3.8835 | 6.0638 | 3.4013 | 3.3963 | 2.1535 | 2.1570 | 1.0840 | 7.2926 | 6.2511 | 6.2511 | 4.2904 | 4.3102 | 2.4794 | 2.4851 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 117.447 | C1 | C2 | O4 | 121.826 | |
C2 | C1 | H10 | 108.569 | C2 | C1 | H11 | 110.599 | |
C2 | C1 | H12 | 110.599 | C2 | C3 | C5 | 123.685 | |
C2 | C3 | C6 | 116.938 | C3 | C2 | O4 | 120.726 | |
C3 | C5 | C7 | 120.100 | C3 | C5 | H13 | 120.380 | |
C3 | C6 | C8 | 120.591 | C3 | C6 | H14 | 117.535 | |
C5 | C3 | C6 | 119.377 | C5 | C7 | C9 | 120.122 | |
C5 | C7 | H15 | 119.889 | C6 | C8 | C9 | 119.787 | |
C6 | C8 | H16 | 120.161 | C7 | C5 | H13 | 119.520 | |
C7 | C9 | C8 | 120.023 | C7 | C9 | H17 | 119.911 | |
C8 | C6 | H14 | 121.874 | C8 | C9 | H17 | 120.067 | |
C9 | C7 | H15 | 119.988 | C9 | C8 | H16 | 120.052 | |
H10 | C1 | H11 | 109.462 | H10 | C1 | H12 | 109.462 | |
H11 | C1 | H12 | 108.137 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.633 | |||
2 | C | 0.423 | |||
3 | C | -0.082 | |||
4 | O | -0.455 | |||
5 | C | -0.201 | |||
6 | C | -0.156 | |||
7 | C | -0.181 | |||
8 | C | -0.186 | |||
9 | C | -0.177 | |||
10 | H | 0.227 | |||
11 | H | 0.217 | |||
12 | H | 0.217 | |||
13 | H | 0.190 | |||
14 | H | 0.217 | |||
15 | H | 0.192 | |||
16 | H | 0.194 | |||
17 | H | 0.194 |
x | y | z | Total | |
---|---|---|---|---|
1.955 | -2.088 | 0.000 | 2.860 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.845 | 0.391 | 0.000 |
y | 0.391 | 15.897 | 0.000 |
z | 0.000 | 0.000 | 4.235 |
<r2> | 345.512 |
---|---|
(<r2>)1/2 | 18.588 |