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 | -57.637637 |
Energy at 298.15K | -57.646254 |
HF Energy | -57.637637 |
Nuclear repulsion energy | 198.759054 |
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' | 3928 | 3527 | 94.18 | |||
2 | A' | 3452 | 3100 | 13.44 | |||
3 | A' | 3427 | 3078 | 2.79 | |||
4 | A' | 3397 | 3050 | 39.49 | |||
5 | A' | 3384 | 3039 | 56.02 | |||
6 | A' | 3369 | 3025 | 9.88 | |||
7 | A' | 3355 | 3013 | 0.26 | |||
8 | A' | 1811 | 1626 | 4.01 | |||
9 | A' | 1775 | 1594 | 0.50 | |||
10 | A' | 1696 | 1523 | 24.66 | |||
11 | A' | 1643 | 1476 | 5.61 | |||
12 | A' | 1607 | 1443 | 34.00 | |||
13 | A' | 1555 | 1397 | 33.03 | |||
14 | A' | 1484 | 1333 | 4.19 | |||
15 | A' | 1410 | 1266 | 43.25 | |||
16 | A' | 1383 | 1242 | 4.61 | |||
17 | A' | 1353 | 1215 | 10.55 | |||
18 | A' | 1299 | 1167 | 5.30 | |||
19 | A' | 1230 | 1104 | 1.60 | |||
20 | A' | 1212 | 1088 | 4.43 | |||
21 | A' | 1178 | 1058 | 36.60 | |||
22 | A' | 1165 | 1046 | 14.17 | |||
23 | A' | 1100 | 988 | 5.49 | |||
24 | A' | 961 | 863 | 6.18 | |||
25 | A' | 923 | 829 | 0.66 | |||
26 | A' | 814 | 731 | 6.18 | |||
27 | A' | 643 | 578 | 1.87 | |||
28 | A' | 572 | 514 | 0.09 | |||
29 | A' | 419 | 377 | 5.06 | |||
30 | A" | 1105 | 992 | 0.14 | |||
31 | A" | 1076 | 967 | 5.26 | |||
32 | A" | 1001 | 899 | 2.75 | |||
33 | A" | 977 | 877 | 0.45 | |||
34 | A" | 868 | 779 | 151.07 | |||
35 | A" | 854 | 767 | 31.01 | |||
36 | A" | 809 | 727 | 18.64 | |||
37 | A" | 656 | 589 | 7.28 | |||
38 | A" | 619 | 556 | 0.48 | |||
39 | A" | 465 | 418 | 5.48 | |||
40 | A" | 378 | 340 | 90.74 | |||
41 | A" | 262 | 236 | 0.27 | |||
42 | A" | 231 | 208 | 23.22 |
A | B | C |
---|---|---|
0.12853 | 0.05395 | 0.03800 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.083 | 1.570 | 0.000 |
C2 | -2.248 | 0.829 | 0.000 |
C3 | -1.951 | -0.509 | 0.000 |
C4 | 0.414 | -1.698 | 0.000 |
C5 | 1.781 | -1.426 | 0.000 |
C6 | 2.262 | -0.085 | 0.000 |
C7 | 1.385 | 0.999 | 0.000 |
C8 | 0.000 | 0.716 | 0.000 |
C9 | -0.499 | -0.612 | 0.000 |
H10 | -1.036 | 2.567 | 0.000 |
H11 | -3.206 | 1.320 | 0.000 |
H12 | -2.663 | -1.316 | 0.000 |
H13 | 0.056 | -2.717 | 0.000 |
H14 | 2.491 | -2.241 | 0.000 |
H15 | 3.327 | 0.095 | 0.000 |
H16 | 1.753 | 2.015 | 0.000 |
N1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3804 | 2.2530 | 3.5944 | 4.1451 | 3.7318 | 2.5327 | 1.3796 | 2.2586 | 0.9977 | 2.1375 | 3.2899 | 4.4354 | 5.2243 | 4.6501 | 2.8711 | C2 | 1.3804 | 1.3703 | 3.6699 | 4.6171 | 4.6010 | 3.6361 | 2.2505 | 2.2656 | 2.1183 | 1.0765 | 2.1845 | 4.2281 | 5.6457 | 5.6226 | 4.1731 | C3 | 2.2530 | 1.3703 | 2.6471 | 3.8436 | 4.2342 | 3.6610 | 2.3037 | 1.4558 | 3.2089 | 2.2176 | 1.0756 | 2.9837 | 4.7676 | 5.3127 | 4.4827 | C4 | 3.5944 | 3.6699 | 2.6471 | 1.3941 | 2.4526 | 2.8665 | 2.4486 | 1.4188 | 4.5043 | 4.7125 | 3.1002 | 1.0800 | 2.1466 | 3.4207 | 3.9471 | C5 | 4.1451 | 4.6171 | 3.8436 | 1.3941 | 1.4246 | 2.4578 | 2.7857 | 2.4215 | 4.8869 | 5.6930 | 4.4453 | 2.1547 | 1.0802 | 2.1688 | 3.4413 | C6 | 3.7318 | 4.6010 | 4.2342 | 2.4526 | 1.4246 | 1.3947 | 2.3992 | 2.8105 | 4.2318 | 5.6450 | 5.0758 | 3.4339 | 2.1678 | 1.0804 | 2.1607 | C7 | 2.5327 | 3.6361 | 3.6610 | 2.8665 | 2.4578 | 1.3947 | 1.4133 | 2.4787 | 2.8838 | 4.6015 | 4.6626 | 3.9465 | 3.4237 | 2.1425 | 1.0805 | C8 | 1.3796 | 2.2505 | 2.3037 | 2.4486 | 2.7857 | 2.3992 | 1.4133 | 1.4180 | 2.1215 | 3.2623 | 3.3490 | 3.4327 | 3.8656 | 3.3843 | 2.1824 | C9 | 2.2586 | 2.2656 | 1.4558 | 1.4188 | 2.4215 | 2.8105 | 2.4787 | 1.4180 | 3.2235 | 3.3252 | 2.2752 | 2.1768 | 3.4047 | 3.8908 | 3.4602 | H10 | 0.9977 | 2.1183 | 3.2089 | 4.5043 | 4.8869 | 4.2318 | 2.8838 | 2.1215 | 3.2235 | 2.5025 | 4.2094 | 5.3951 | 5.9624 | 5.0145 | 2.8436 | H11 | 2.1375 | 1.0765 | 2.2176 | 4.7125 | 5.6930 | 5.6450 | 4.6015 | 3.2623 | 3.3252 | 2.5025 | 2.6908 | 5.1894 | 6.7176 | 6.6465 | 5.0077 | H12 | 3.2899 | 2.1845 | 1.0756 | 3.1002 | 4.4453 | 5.0758 | 4.6626 | 3.3490 | 2.2752 | 4.2094 | 2.6908 | 3.0582 | 5.2357 | 6.1536 | 5.5313 | H13 | 4.4354 | 4.2281 | 2.9837 | 1.0800 | 2.1547 | 3.4339 | 3.9465 | 3.4327 | 2.1768 | 5.3951 | 5.1894 | 3.0582 | 2.4810 | 4.3136 | 5.0270 | H14 | 5.2243 | 5.6457 | 4.7676 | 2.1466 | 1.0802 | 2.1678 | 3.4237 | 3.8656 | 3.4047 | 5.9624 | 6.7176 | 5.2357 | 2.4810 | 2.4812 | 4.3191 | H15 | 4.6501 | 5.6226 | 5.3127 | 3.4207 | 2.1688 | 1.0804 | 2.1425 | 3.3843 | 3.8908 | 5.0145 | 6.6465 | 6.1536 | 4.3136 | 2.4812 | 2.4823 | H16 | 2.8711 | 4.1731 | 4.4827 | 3.9471 | 3.4413 | 2.1607 | 1.0805 | 2.1824 | 3.4602 | 2.8436 | 5.0077 | 5.5313 | 5.0270 | 4.3191 | 2.4823 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 109.983 | N1 | C2 | H11 | 120.410 | |
N1 | C8 | C7 | 130.141 | N1 | C8 | C9 | 107.666 | |
C2 | N1 | C8 | 109.254 | C2 | N1 | H10 | 125.161 | |
C2 | C3 | C9 | 106.539 | C2 | C3 | H12 | 126.107 | |
C3 | C2 | H11 | 129.607 | C3 | C9 | C4 | 134.101 | |
C3 | C9 | C8 | 106.558 | C4 | C5 | C6 | 120.943 | |
C4 | C5 | H14 | 119.813 | C4 | C9 | C8 | 119.341 | |
C5 | C4 | C9 | 118.814 | C5 | C4 | H13 | 120.603 | |
C5 | C6 | C7 | 121.326 | C5 | C6 | H15 | 119.311 | |
C6 | C5 | H14 | 119.244 | C6 | C7 | C8 | 117.383 | |
C6 | C7 | H16 | 121.073 | C7 | C6 | H15 | 119.363 | |
C7 | C8 | C9 | 122.193 | C8 | N1 | H10 | 125.585 | |
C8 | C7 | H16 | 121.544 | C9 | C3 | H12 | 127.354 | |
C9 | C4 | H13 | 120.583 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | 0.073 | |||
2 | C | -0.422 | |||
3 | C | -0.191 | |||
4 | C | 0.105 | |||
5 | C | -0.417 | |||
6 | C | -0.310 | |||
7 | C | -0.372 | |||
8 | C | -0.689 | |||
9 | C | 0.117 | |||
10 | H | 0.391 | |||
11 | H | 0.263 | |||
12 | H | 0.319 | |||
13 | H | 0.301 | |||
14 | H | 0.276 | |||
15 | H | 0.270 | |||
16 | H | 0.286 |
x | y | z | Total | |
---|---|---|---|---|
-0.808 | 1.979 | 0.000 | 2.137 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 17.075 | -1.492 | 0.000 |
y | -1.492 | 14.495 | 0.000 |
z | 0.000 | 0.000 | 5.840 |
<r2> | 223.083 |
---|---|
(<r2>)1/2 | 14.936 |