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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -308.132659 |
Energy at 298.15K | -308.125782 |
HF Energy | -308.360334 |
Nuclear repulsion energy | 311.992719 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3260 | 3131 | 15.49 | |||
2 | A1 | 3211 | 3084 | 19.02 | |||
3 | A1 | 3195 | 3069 | 13.68 | |||
4 | A1 | 1715 | 1647 | 2.76 | |||
5 | A1 | 1590 | 1527 | 1.18 | |||
6 | A1 | 1510 | 1450 | 1.91 | |||
7 | A1 | 1456 | 1398 | 9.63 | |||
8 | A1 | 1198 | 1151 | 0.01 | |||
9 | A1 | 1109 | 1065 | 0.11 | |||
10 | A1 | 1078 | 1035 | 0.39 | |||
11 | A1 | 984 | 945 | 3.45 | |||
12 | A1 | 820 | 788 | 0.35 | |||
13 | A1 | 550 | 528 | 0.16 | |||
14 | A2 | 958 | 920 | 0.00 | |||
15 | A2 | 906 | 870 | 0.00 | |||
16 | A2 | 874 | 839 | 0.00 | |||
17 | A2 | 785 | 754 | 0.00 | |||
18 | A2 | 582 | 559 | 0.00 | |||
19 | A2 | 300 | 288 | 0.00 | |||
20 | B1 | 907 | 871 | 7.58 | |||
21 | B1 | 752 | 722 | 88.57 | |||
22 | B1 | 724 | 695 | 2.16 | |||
23 | B1 | 367 | 353 | 1.56 | |||
24 | B1 | 238 | 229 | 8.17 | |||
25 | B2 | 3230 | 3102 | 2.93 | |||
26 | B2 | 3204 | 3077 | 39.48 | |||
27 | B2 | 3183 | 3057 | 0.06 | |||
28 | B2 | 1665 | 1599 | 0.24 | |||
29 | B2 | 1473 | 1415 | 3.37 | |||
30 | B2 | 1318 | 1266 | 2.43 | |||
31 | B2 | 1263 | 1213 | 11.73 | |||
32 | B2 | 1101 | 1057 | 1.64 | |||
33 | B2 | 1052 | 1010 | 1.39 | |||
34 | B2 | 873 | 839 | 0.30 | |||
35 | B2 | 656 | 630 | 0.67 | |||
36 | B2 | 422 | 405 | 3.77 |
A | B | C |
---|---|---|
0.16095 | 0.07298 | 0.05021 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.443 | -0.620 |
C2 | 0.000 | 0.686 | -1.849 |
C3 | 0.000 | -0.686 | -1.849 |
C4 | 0.000 | -1.443 | -0.620 |
C5 | 0.000 | -0.675 | 2.046 |
C6 | 0.000 | 0.675 | 2.046 |
C7 | 0.000 | 0.718 | 0.528 |
C8 | 0.000 | -0.718 | 0.528 |
H9 | 0.000 | 2.529 | -0.649 |
H10 | 0.000 | 1.226 | -2.792 |
H11 | 0.000 | -1.226 | -2.792 |
H12 | 0.000 | -2.529 | -0.649 |
H13 | 0.000 | -1.445 | 2.810 |
H14 | 0.000 | 1.445 | 2.810 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4436 | 2.4586 | 2.8857 | 3.4049 | 2.7742 | 1.3577 | 2.4466 | 1.0870 | 2.1833 | 3.4416 | 3.9724 | 4.4833 | 3.4295 | C2 | 1.4436 | 1.3726 | 2.4586 | 4.1265 | 3.8955 | 2.3776 | 2.7611 | 2.1996 | 1.0867 | 2.1325 | 3.4325 | 5.1233 | 4.7204 | C3 | 2.4586 | 1.3726 | 1.4436 | 3.8955 | 4.1265 | 2.7611 | 2.3776 | 3.4325 | 2.1325 | 1.0867 | 2.1996 | 4.7204 | 5.1233 | C4 | 2.8857 | 2.4586 | 1.4436 | 2.7742 | 3.4049 | 2.4466 | 1.3577 | 3.9724 | 3.4416 | 2.1833 | 1.0870 | 3.4295 | 4.4833 | C5 | 3.4049 | 4.1265 | 3.8955 | 2.7742 | 1.3505 | 2.0604 | 1.5186 | 4.1874 | 5.1988 | 4.8697 | 3.2713 | 1.0841 | 2.2534 | C6 | 2.7742 | 3.8955 | 4.1265 | 3.4049 | 1.3505 | 1.5186 | 2.0604 | 3.2713 | 4.8697 | 5.1988 | 4.1874 | 2.2534 | 1.0841 | C7 | 1.3577 | 2.3776 | 2.7611 | 2.4466 | 2.0604 | 1.5186 | 1.4356 | 2.1605 | 3.3591 | 3.8477 | 3.4540 | 3.1437 | 2.3946 | C8 | 2.4466 | 2.7611 | 2.3776 | 1.3577 | 1.5186 | 2.0604 | 1.4356 | 3.4540 | 3.8477 | 3.3591 | 2.1605 | 2.3946 | 3.1437 | H9 | 1.0870 | 2.1996 | 3.4325 | 3.9724 | 4.1874 | 3.2713 | 2.1605 | 3.4540 | 2.5084 | 4.3245 | 5.0590 | 5.2685 | 3.6248 | H10 | 2.1833 | 1.0867 | 2.1325 | 3.4416 | 5.1988 | 4.8697 | 3.3591 | 3.8477 | 2.5084 | 2.4529 | 4.3245 | 6.2063 | 5.6063 | H11 | 3.4416 | 2.1325 | 1.0867 | 2.1833 | 4.8697 | 5.1988 | 3.8477 | 3.3591 | 4.3245 | 2.4529 | 2.5084 | 5.6063 | 6.2063 | H12 | 3.9724 | 3.4325 | 2.1996 | 1.0870 | 3.2713 | 4.1874 | 3.4540 | 2.1605 | 5.0590 | 4.3245 | 2.5084 | 3.6248 | 5.2685 | H13 | 4.4833 | 5.1233 | 4.7204 | 3.4295 | 1.0841 | 2.2534 | 3.1437 | 2.3946 | 5.2685 | 6.2063 | 5.6063 | 3.6248 | 2.8896 | H14 | 3.4295 | 4.7204 | 5.1233 | 4.4833 | 2.2534 | 1.0841 | 2.3946 | 3.1437 | 3.6248 | 5.6063 | 6.2063 | 5.2685 | 2.8896 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 121.605 | C1 | C2 | H10 | 118.591 | |
C1 | C7 | C6 | 149.328 | C1 | C7 | N8 | 122.277 | |
C2 | C1 | C7 | 116.118 | C2 | C1 | H9 | 120.069 | |
C2 | C3 | C4 | 121.605 | C2 | C3 | H11 | 119.804 | |
C3 | C2 | H10 | 119.804 | C3 | C4 | N8 | 116.118 | |
C3 | C4 | H12 | 120.069 | C4 | C3 | H11 | 118.591 | |
C4 | N8 | C5 | 149.328 | C4 | N8 | C7 | 122.277 | |
C5 | C6 | C7 | 91.605 | C5 | C6 | H14 | 135.222 | |
C5 | N8 | C7 | 88.395 | C6 | C5 | N8 | 91.605 | |
C6 | C5 | H13 | 135.222 | C6 | C7 | N8 | 88.395 | |
C7 | C1 | H9 | 123.814 | C7 | C6 | H14 | 133.173 | |
N8 | C4 | H12 | 123.814 | N8 | C5 | H13 | 133.173 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.249 | |||
2 | C | -0.133 | |||
3 | C | -0.133 | |||
4 | C | -0.249 | |||
5 | C | -0.165 | |||
6 | C | -0.165 | |||
7 | C | 0.147 | |||
8 | C | 0.147 | |||
9 | H | 0.130 | |||
10 | H | 0.126 | |||
11 | H | 0.126 | |||
12 | H | 0.130 | |||
13 | H | 0.145 | |||
14 | H | 0.145 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.704 | 0.704 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 220.874 |
---|---|
(<r2>)1/2 | 14.862 |