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 | -323.378577 |
Energy at 298.15K | -323.385302 |
HF Energy | -322.977956 |
Nuclear repulsion energy | 275.701385 |
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' | 3610 | 3463 | 62.73 | |||
2 | A' | 3251 | 3119 | 3.03 | |||
3 | A' | 3234 | 3102 | 2.01 | |||
4 | A' | 3224 | 3093 | 1.80 | |||
5 | A' | 3194 | 3064 | 9.78 | |||
6 | A' | 1757 | 1686 | 540.63 | |||
7 | A' | 1665 | 1597 | 50.02 | |||
8 | A' | 1587 | 1522 | 44.44 | |||
9 | A' | 1499 | 1438 | 1.20 | |||
10 | A' | 1459 | 1400 | 5.18 | |||
11 | A' | 1396 | 1340 | 2.08 | |||
12 | A' | 1251 | 1200 | 20.18 | |||
13 | A' | 1228 | 1178 | 9.07 | |||
14 | A' | 1171 | 1123 | 18.14 | |||
15 | A' | 1113 | 1067 | 16.70 | |||
16 | A' | 1023 | 982 | 3.68 | |||
17 | A' | 1006 | 965 | 14.02 | |||
18 | A' | 821 | 788 | 8.54 | |||
19 | A' | 617 | 592 | 0.61 | |||
20 | A' | 547 | 525 | 6.08 | |||
21 | A' | 455 | 436 | 6.49 | |||
22 | A" | 1014 | 973 | 0.02 | |||
23 | A" | 952 | 913 | 0.05 | |||
24 | A" | 864 | 829 | 15.54 | |||
25 | A" | 776 | 745 | 67.62 | |||
26 | A" | 744 | 713 | 1.75 | |||
27 | A" | 707 | 678 | 38.54 | |||
28 | A" | 493 | 473 | 38.06 | |||
29 | A" | 392 | 376 | 1.35 | |||
30 | A" | 173 | 166 | 2.67 |
A | B | C |
---|---|---|
0.18999 | 0.09323 | 0.06254 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.135 | 0.233 | 0.000 |
C2 | 0.000 | 1.065 | 0.000 |
C3 | 1.242 | 0.322 | 0.000 |
C4 | 1.262 | -1.038 | 0.000 |
C5 | 0.061 | -1.799 | 0.000 |
C6 | -1.119 | -1.127 | 0.000 |
O7 | -0.133 | 2.281 | 0.000 |
H8 | 2.148 | 0.907 | 0.000 |
H9 | 2.211 | -1.556 | 0.000 |
H10 | 0.074 | -2.876 | 0.000 |
H11 | -2.081 | -1.615 | 0.000 |
H12 | -2.012 | 0.731 | 0.000 |
N1 | C2 | C3 | C4 | C5 | C6 | O7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4073 | 2.3784 | 2.7129 | 2.3577 | 1.3598 | 2.2801 | 3.3515 | 3.7941 | 3.3353 | 2.0758 | 1.0087 | C2 | 1.4073 | 1.4466 | 2.4525 | 2.8645 | 2.4608 | 1.2235 | 2.1535 | 3.4288 | 3.9411 | 3.3929 | 2.0397 | C3 | 2.3784 | 1.4466 | 1.3610 | 2.4281 | 2.7701 | 2.3928 | 1.0786 | 2.1138 | 3.4047 | 3.8464 | 3.2794 | C4 | 2.7129 | 2.4525 | 1.3610 | 1.4215 | 2.3823 | 3.6004 | 2.1382 | 1.0813 | 2.1879 | 3.3923 | 3.7213 | C5 | 2.3577 | 2.8645 | 2.4281 | 1.4215 | 1.3579 | 4.0846 | 3.4178 | 2.1638 | 1.0767 | 2.1500 | 3.2708 | C6 | 1.3598 | 2.4608 | 2.7701 | 2.3823 | 1.3579 | 3.5476 | 3.8485 | 3.3575 | 2.1169 | 1.0789 | 2.0613 | O7 | 2.2801 | 1.2235 | 2.3928 | 3.6004 | 4.0846 | 3.5476 | 2.6624 | 4.4963 | 5.1608 | 4.3557 | 2.4359 | H8 | 3.3515 | 2.1535 | 1.0786 | 2.1382 | 3.4178 | 3.8485 | 2.6624 | 2.4644 | 4.3144 | 4.9241 | 4.1637 | H9 | 3.7941 | 3.4288 | 2.1138 | 1.0813 | 2.1638 | 3.3575 | 4.4963 | 2.4644 | 2.5117 | 4.2926 | 4.8026 | H10 | 3.3353 | 3.9411 | 3.4047 | 2.1879 | 1.0767 | 2.1169 | 5.1608 | 4.3144 | 2.5117 | 2.4969 | 4.1664 | H11 | 2.0758 | 3.3929 | 3.8464 | 3.3923 | 2.1500 | 1.0789 | 4.3557 | 4.9241 | 4.2926 | 2.4969 | 2.3467 | H12 | 1.0087 | 2.0397 | 3.2794 | 3.7213 | 3.2708 | 2.0613 | 2.4359 | 4.1637 | 4.8026 | 4.1664 | 2.3467 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 112.890 | N1 | C2 | O7 | 119.996 | |
N1 | C6 | C5 | 120.347 | N1 | C6 | H11 | 116.212 | |
C2 | N1 | C6 | 125.565 | C2 | N1 | H12 | 114.169 | |
C2 | C3 | C4 | 121.711 | C2 | C3 | H8 | 116.280 | |
C3 | C2 | O7 | 127.115 | C3 | C4 | C5 | 121.514 | |
C3 | C4 | H9 | 119.448 | C4 | C3 | H8 | 122.009 | |
C4 | C5 | C6 | 117.974 | C4 | C5 | H10 | 121.661 | |
C5 | C4 | H9 | 119.039 | C5 | C6 | H11 | 123.441 | |
C6 | N1 | H12 | 120.266 | C6 | C5 | H10 | 120.365 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.065 | |||
2 | C | 0.231 | |||
3 | C | -0.195 | |||
4 | C | -0.093 | |||
5 | C | -0.176 | |||
6 | C | -0.048 | |||
7 | O | -0.404 | |||
8 | H | 0.154 | |||
9 | H | 0.140 | |||
10 | H | 0.146 | |||
11 | H | 0.145 | |||
12 | H | 0.164 |
x | y | z | |
---|---|---|---|
x | 10.665 | 0.026 | 0.000 |
y | 0.026 | 12.878 | 0.000 |
z | 0.000 | 0.000 | 5.014 |
<r2> | 176.421 |
---|---|
(<r2>)1/2 | 13.282 |