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 | -360.533378 |
Energy at 298.15K | |
HF Energy | -359.352616 |
Nuclear repulsion energy | 324.786424 |
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' | 3322 | 3322 | 3.27 | |||
2 | A' | 3312 | 3312 | 9.70 | |||
3 | A' | 3302 | 3302 | 11.58 | |||
4 | A' | 3294 | 3294 | 7.26 | |||
5 | A' | 3283 | 3283 | 0.41 | |||
6 | A' | 1737 | 1737 | 32.55 | |||
7 | A' | 1711 | 1711 | 1.01 | |||
8 | A' | 1686 | 1686 | 75.36 | |||
9 | A' | 1567 | 1567 | 1.25 | |||
10 | A' | 1542 | 1542 | 14.17 | |||
11 | A' | 1379 | 1379 | 5.07 | |||
12 | A' | 1355 | 1355 | 11.83 | |||
13 | A' | 1241 | 1241 | 23.61 | |||
14 | A' | 1211 | 1211 | 1.29 | |||
15 | A' | 1194 | 1194 | 72.81 | |||
16 | A' | 1130 | 1130 | 2.53 | |||
17 | A' | 1070 | 1070 | 1.97 | |||
18 | A' | 1035 | 1035 | 0.65 | |||
19 | A' | 855 | 855 | 23.52 | |||
20 | A' | 694 | 694 | 8.23 | |||
21 | A' | 635 | 635 | 0.02 | |||
22 | A' | 459 | 459 | 0.42 | |||
23 | A' | 270 | 270 | 2.15 | |||
24 | A" | 968 | 968 | 0.00 | |||
25 | A" | 954 | 954 | 0.51 | |||
26 | A" | 932 | 932 | 2.33 | |||
27 | A" | 874 | 874 | 0.00 | |||
28 | A" | 765 | 765 | 77.69 | |||
29 | A" | 562 | 562 | 0.33 | |||
30 | A" | 462 | 462 | 1.00 | |||
31 | A" | 409 | 409 | 0.01 | |||
32 | A" | 248 | 248 | 0.29 | |||
33 | A" | 101 | 101 | 0.08 |
A | B | C |
---|---|---|
0.17585 | 0.05508 | 0.04194 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.596 | 0.000 |
C2 | -1.052 | -0.323 | 0.000 |
C3 | -0.753 | -1.678 | 0.000 |
C4 | 0.579 | -2.107 | 0.000 |
C5 | 1.618 | -1.181 | 0.000 |
C6 | 1.328 | 0.182 | 0.000 |
N7 | -0.194 | 2.030 | 0.000 |
O8 | -1.361 | 2.372 | 0.000 |
H9 | -2.068 | 0.036 | 0.000 |
H10 | -1.551 | -2.405 | 0.000 |
H11 | 0.800 | -3.163 | 0.000 |
H12 | 2.644 | -1.517 | 0.000 |
H13 | 2.107 | 0.929 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | N7 | O8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3975 | 2.3960 | 2.7644 | 2.4036 | 1.3914 | 1.4465 | 2.2375 | 2.1428 | 3.3787 | 3.8439 | 3.3842 | 2.1330 | C2 | 1.3975 | 1.3873 | 2.4167 | 2.8048 | 2.4336 | 2.5046 | 2.7132 | 1.0777 | 2.1409 | 3.3906 | 3.8836 | 3.3983 | C3 | 2.3960 | 1.3873 | 1.3993 | 2.4232 | 2.7918 | 3.7498 | 4.0957 | 2.1604 | 1.0792 | 2.1492 | 3.4008 | 3.8704 | C4 | 2.7644 | 2.4167 | 1.3993 | 1.3922 | 2.4087 | 4.2081 | 4.8810 | 3.4055 | 2.1502 | 1.0794 | 2.1477 | 3.3991 | C5 | 2.4036 | 2.8048 | 2.4232 | 1.3922 | 1.3935 | 3.6869 | 4.6369 | 3.8821 | 3.3974 | 2.1446 | 1.0789 | 2.1660 | C6 | 1.3914 | 2.4336 | 2.7918 | 2.4087 | 1.3935 | 2.3941 | 3.4683 | 3.3996 | 3.8710 | 3.3869 | 2.1484 | 1.0791 | N7 | 1.4465 | 2.5046 | 3.7498 | 4.2081 | 3.6869 | 2.3941 | 1.2161 | 2.7361 | 4.6379 | 5.2874 | 4.5420 | 2.5507 | O8 | 2.2375 | 2.7132 | 4.0957 | 4.8810 | 4.6369 | 3.4683 | 1.2161 | 2.4408 | 4.7813 | 5.9425 | 5.5822 | 3.7562 | H9 | 2.1428 | 1.0777 | 2.1604 | 3.4055 | 3.8821 | 3.3996 | 2.7361 | 2.4408 | 2.4957 | 4.2969 | 4.9610 | 4.2695 | H10 | 3.3787 | 2.1409 | 1.0792 | 2.1502 | 3.3974 | 3.8710 | 4.6379 | 4.7813 | 2.4957 | 2.4700 | 4.2875 | 4.9496 | H11 | 3.8439 | 3.3906 | 2.1492 | 1.0794 | 2.1446 | 3.3869 | 5.2874 | 5.9425 | 4.2969 | 2.4700 | 2.4719 | 4.2962 | H12 | 3.3842 | 3.8836 | 3.4008 | 2.1477 | 1.0789 | 2.1484 | 4.5420 | 5.5822 | 4.9610 | 4.2875 | 2.4719 | 2.5041 | H13 | 2.1330 | 3.3983 | 3.8704 | 3.3991 | 2.1660 | 1.0791 | 2.5507 | 3.7562 | 4.2695 | 4.9496 | 4.2962 | 2.5041 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 118.718 | C1 | C2 | H9 | 119.362 | |
C1 | C6 | C5 | 119.328 | C1 | C6 | H13 | 118.860 | |
C1 | N7 | O8 | 114.076 | C2 | C1 | C6 | 121.525 | |
C2 | C1 | N7 | 123.437 | C2 | C3 | C4 | 120.280 | |
C2 | C3 | H10 | 119.928 | C3 | C2 | H9 | 121.920 | |
C3 | C4 | C5 | 120.469 | C3 | C4 | H11 | 119.684 | |
C4 | C3 | H10 | 119.792 | C4 | C5 | C6 | 119.680 | |
C4 | C5 | H12 | 120.184 | C5 | C4 | H11 | 119.847 | |
C5 | C6 | H13 | 121.811 | C6 | C1 | N7 | 115.038 | |
C6 | C5 | H12 | 120.136 |