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 | -269.089400 |
Energy at 298.15K | -269.103906 |
HF Energy | -269.089400 |
Nuclear repulsion energy | 268.172470 |
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' | 3432 | 3384 | 1.34 | |||
2 | A' | 3390 | 3342 | 5.00 | |||
3 | A' | 3064 | 3022 | 51.04 | |||
4 | A' | 3041 | 2999 | 59.28 | |||
5 | A' | 2977 | 2935 | 0.87 | |||
6 | A' | 2951 | 2909 | 53.15 | |||
7 | A' | 1633 | 1610 | 15.72 | |||
8 | A' | 1623 | 1601 | 23.91 | |||
9 | A' | 1480 | 1459 | 7.31 | |||
10 | A' | 1473 | 1452 | 6.63 | |||
11 | A' | 1445 | 1425 | 0.62 | |||
12 | A' | 1387 | 1367 | 10.22 | |||
13 | A' | 1340 | 1321 | 6.33 | |||
14 | A' | 1222 | 1205 | 7.44 | |||
15 | A' | 1182 | 1166 | 18.46 | |||
16 | A' | 1066 | 1051 | 11.33 | |||
17 | A' | 995 | 981 | 2.64 | |||
18 | A' | 900 | 887 | 124.28 | |||
19 | A' | 859 | 847 | 73.28 | |||
20 | A' | 831 | 819 | 177.79 | |||
21 | A' | 710 | 700 | 12.48 | |||
22 | A' | 500 | 493 | 11.26 | |||
23 | A' | 416 | 410 | 9.00 | |||
24 | A' | 354 | 349 | 0.04 | |||
25 | A' | 255 | 251 | 5.02 | |||
26 | A' | 242 | 239 | 0.16 | |||
27 | A" | 3517 | 3468 | 0.00 | |||
28 | A" | 3474 | 3426 | 1.52 | |||
29 | A" | 3059 | 3016 | 0.31 | |||
30 | A" | 3038 | 2996 | 15.16 | |||
31 | A" | 2991 | 2950 | 47.32 | |||
32 | A" | 2971 | 2929 | 52.22 | |||
33 | A" | 1466 | 1445 | 0.39 | |||
34 | A" | 1454 | 1433 | 0.04 | |||
35 | A" | 1381 | 1362 | 1.61 | |||
36 | A" | 1363 | 1344 | 10.24 | |||
37 | A" | 1319 | 1301 | 0.36 | |||
38 | A" | 1163 | 1147 | 0.24 | |||
39 | A" | 1035 | 1020 | 1.23 | |||
40 | A" | 980 | 966 | 0.69 | |||
41 | A" | 922 | 909 | 0.08 | |||
42 | A" | 839 | 827 | 0.17 | |||
43 | A" | 443 | 437 | 2.06 | |||
44 | A" | 343 | 339 | 10.03 | |||
45 | A" | 289 | 285 | 0.48 | |||
46 | A" | 263 | 259 | 62.85 | |||
47 | A" | 205 | 202 | 0.73 | |||
48 | A" | 113 | 112 | 1.46 |
A | B | C |
---|---|---|
0.14660 | 0.08488 | 0.08418 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.375 | 0.225 | 0.000 |
H2 | 1.508 | 0.812 | 0.880 |
H3 | 1.508 | 0.812 | -0.880 |
N4 | 1.910 | -1.030 | 0.000 |
H5 | 1.659 | -1.583 | 0.814 |
H6 | 1.659 | -1.583 | -0.814 |
N7 | -0.905 | 1.607 | 0.000 |
H8 | -0.545 | 2.105 | -0.812 |
H9 | -0.545 | 2.105 | 0.812 |
C10 | 1.181 | 0.241 | 0.000 |
C11 | -0.905 | -0.470 | -1.258 |
C12 | -0.905 | -0.470 | 1.258 |
H13 | -0.539 | 0.031 | -2.163 |
H14 | -0.539 | 0.031 | 2.163 |
H15 | -0.586 | -1.516 | 1.298 |
H16 | -0.586 | -1.516 | -1.298 |
H17 | -1.998 | -0.443 | -1.273 |
H18 | -1.998 | -0.443 | 1.273 |
C1 | H2 | H3 | N4 | H5 | H6 | N7 | H8 | H9 | C10 | C11 | C12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.1596 | 2.1596 | 2.6063 | 2.8403 | 2.8403 | 1.4799 | 2.0548 | 2.0548 | 1.5559 | 1.5325 | 1.5325 | 2.1778 | 2.1778 | 2.1826 | 2.1826 | 2.1683 | 2.1683 | H2 | 2.1596 | 1.7594 | 2.0804 | 2.4007 | 2.9374 | 2.6889 | 2.9580 | 2.4271 | 1.0988 | 3.4700 | 2.7593 | 3.7497 | 2.5396 | 3.1595 | 3.8146 | 4.3015 | 3.7450 | H3 | 2.1596 | 1.7594 | 2.0804 | 2.9374 | 2.4007 | 2.6889 | 2.4271 | 2.9580 | 1.0988 | 2.7593 | 3.4700 | 2.5396 | 3.7497 | 3.8146 | 3.1595 | 3.7450 | 4.3015 | N4 | 2.6063 | 2.0804 | 2.0804 | 1.0158 | 1.0158 | 3.8567 | 4.0633 | 4.0633 | 1.4646 | 3.1336 | 3.1336 | 3.4350 | 3.4350 | 2.8546 | 2.8546 | 4.1515 | 4.1515 | H5 | 2.8403 | 2.4007 | 2.9374 | 1.0158 | 1.6286 | 4.1726 | 4.5937 | 4.2960 | 2.0535 | 3.4795 | 2.8300 | 4.0371 | 3.0420 | 2.2970 | 3.0831 | 4.3622 | 3.8579 | H6 | 2.8403 | 2.9374 | 2.4007 | 1.0158 | 1.6286 | 4.1726 | 4.2960 | 4.5937 | 2.0535 | 2.8300 | 3.4795 | 3.0420 | 4.0371 | 3.0831 | 2.2970 | 3.8579 | 4.3622 | N7 | 1.4799 | 2.6889 | 2.6889 | 3.8567 | 4.1726 | 4.1726 | 1.0189 | 1.0189 | 2.4937 | 2.4285 | 2.4285 | 2.7010 | 2.7010 | 3.3974 | 3.3974 | 2.6485 | 2.6485 | H8 | 2.0548 | 2.9580 | 2.4271 | 4.0633 | 4.5937 | 4.2960 | 1.0189 | 1.6248 | 2.6672 | 2.6384 | 3.3241 | 2.4751 | 3.6269 | 4.1919 | 3.6541 | 2.9691 | 3.5987 | H9 | 2.0548 | 2.4271 | 2.9580 | 4.0633 | 4.2960 | 4.5937 | 1.0189 | 1.6248 | 2.6672 | 3.3241 | 2.6384 | 3.6269 | 2.4751 | 3.6541 | 4.1919 | 3.5987 | 2.9691 | C10 | 1.5559 | 1.0988 | 1.0988 | 1.4646 | 2.0535 | 2.0535 | 2.4937 | 2.6672 | 2.6672 | 2.5381 | 2.5381 | 2.7715 | 2.7715 | 2.8098 | 2.8098 | 3.4921 | 3.4921 | C11 | 1.5325 | 3.4700 | 2.7593 | 3.1336 | 3.4795 | 2.8300 | 2.4285 | 2.6384 | 3.3241 | 2.5381 | 2.5164 | 1.0970 | 3.4768 | 2.7808 | 1.0945 | 1.0934 | 2.7568 | C12 | 1.5325 | 2.7593 | 3.4700 | 3.1336 | 2.8300 | 3.4795 | 2.4285 | 3.3241 | 2.6384 | 2.5381 | 2.5164 | 3.4768 | 1.0970 | 1.0945 | 2.7808 | 2.7568 | 1.0934 | H13 | 2.1778 | 3.7497 | 2.5396 | 3.4350 | 4.0371 | 3.0420 | 2.7010 | 2.4751 | 3.6269 | 2.7715 | 1.0970 | 3.4768 | 4.3256 | 3.7916 | 1.7729 | 1.7736 | 3.7622 | H14 | 2.1778 | 2.5396 | 3.7497 | 3.4350 | 3.0420 | 4.0371 | 2.7010 | 3.6269 | 2.4751 | 2.7715 | 3.4768 | 1.0970 | 4.3256 | 1.7729 | 3.7916 | 3.7622 | 1.7736 | H15 | 2.1826 | 3.1595 | 3.8146 | 2.8546 | 2.2970 | 3.0831 | 3.3974 | 4.1919 | 3.6541 | 2.8098 | 2.7808 | 1.0945 | 3.7916 | 1.7729 | 2.5968 | 3.1237 | 1.7745 | H16 | 2.1826 | 3.8146 | 3.1595 | 2.8546 | 3.0831 | 2.2970 | 3.3974 | 3.6541 | 4.1919 | 2.8098 | 1.0945 | 2.7808 | 1.7729 | 3.7916 | 2.5968 | 1.7745 | 3.1237 | H17 | 2.1683 | 4.3015 | 3.7450 | 4.1515 | 4.3622 | 3.8579 | 2.6485 | 2.9691 | 3.5987 | 3.4921 | 1.0934 | 2.7568 | 1.7736 | 3.7622 | 3.1237 | 1.7745 | 2.5450 | H18 | 2.1683 | 3.7450 | 4.3015 | 4.1515 | 3.8579 | 4.3622 | 2.6485 | 3.5987 | 2.9691 | 3.4921 | 2.7568 | 1.0934 | 3.7622 | 1.7736 | 1.7745 | 3.1237 | 2.5450 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N7 | H8 | 109.445 | C1 | N7 | H9 | 109.445 | |
C1 | C10 | H2 | 107.660 | C1 | C10 | H3 | 107.660 | |
C1 | C10 | N4 | 119.446 | C1 | C11 | H13 | 110.781 | |
C1 | C11 | H16 | 111.438 | C1 | C11 | H17 | 110.185 | |
C1 | C12 | H14 | 110.781 | C1 | C12 | H15 | 111.438 | |
C1 | C12 | H18 | 110.185 | H2 | C10 | H3 | 106.241 | |
H2 | C10 | N4 | 107.565 | H3 | C10 | N4 | 107.565 | |
H5 | N4 | H6 | 106.552 | H5 | N4 | C10 | 110.557 | |
H6 | N4 | C10 | 110.557 | N7 | C1 | C10 | 110.400 | |
N7 | C1 | C11 | 107.410 | N7 | C1 | C12 | 107.410 | |
H8 | N7 | H9 | 105.607 | C10 | C1 | C11 | 110.594 | |
C10 | C1 | C12 | 110.594 | C11 | C1 | C12 | 110.334 | |
H13 | C11 | H16 | 107.937 | H13 | C11 | H17 | 108.055 | |
H14 | C12 | H15 | 107.937 | H14 | C12 | H18 | 108.055 | |
H15 | C12 | H18 | 108.332 | H16 | C11 | H17 | 108.332 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.195 | |||
2 | H | 0.063 | |||
3 | H | 0.063 | |||
4 | N | -0.305 | |||
5 | H | 0.121 | |||
6 | H | 0.121 | |||
7 | N | -0.306 | |||
8 | H | 0.109 | |||
9 | H | 0.109 | |||
10 | C | -0.078 | |||
11 | C | -0.261 | |||
12 | C | -0.261 | |||
13 | H | 0.069 | |||
14 | H | 0.069 | |||
15 | H | 0.062 | |||
16 | H | 0.062 | |||
17 | H | 0.084 | |||
18 | H | 0.084 |
x | y | z | Total | |
---|---|---|---|---|
-0.069 | -0.259 | 0.000 | 0.268 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.144 | -0.232 | 0.000 |
y | -0.232 | 10.292 | 0.000 |
z | 0.000 | 0.000 | 10.073 |
<r2> | 184.140 |
---|---|
(<r2>)1/2 | 13.570 |