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 | -288.856453 |
Energy at 298.15K | -288.869868 |
Nuclear repulsion energy | 264.054132 |
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 | 3518 | 3366 | 9.05 | |||
2 | A | 3167 | 3030 | 37.49 | |||
3 | A | 3149 | 3013 | 36.01 | |||
4 | A | 3096 | 2962 | 39.33 | |||
5 | A | 3073 | 2940 | 3.51 | |||
6 | A | 2917 | 2791 | 158.96 | |||
7 | A | 1538 | 1472 | 10.57 | |||
8 | A | 1516 | 1450 | 1.55 | |||
9 | A | 1510 | 1444 | 21.18 | |||
10 | A | 1457 | 1393 | 35.60 | |||
11 | A | 1442 | 1380 | 19.36 | |||
12 | A | 1410 | 1349 | 0.16 | |||
13 | A | 1323 | 1266 | 3.11 | |||
14 | A | 1200 | 1148 | 0.85 | |||
15 | A | 1179 | 1128 | 14.05 | |||
16 | A | 1097 | 1049 | 2.31 | |||
17 | A | 973 | 931 | 17.01 | |||
18 | A | 835 | 799 | 2.92 | |||
19 | A | 792 | 758 | 17.48 | |||
20 | A | 461 | 441 | 4.54 | |||
21 | A | 428 | 410 | 0.10 | |||
22 | A | 211 | 202 | 2.34 | |||
23 | A | 209 | 200 | 0.23 | |||
24 | A | 110 | 105 | 0.39 | |||
25 | A | 3166 | 3029 | 0.18 | |||
26 | A | 3149 | 3013 | 13.45 | |||
27 | A | 3085 | 2952 | 0.06 | |||
28 | A | 3072 | 2939 | 43.32 | |||
29 | A | 2905 | 2779 | 7.05 | |||
30 | A | 1535 | 1469 | 0.46 | |||
31 | A | 1510 | 1444 | 1.26 | |||
32 | A | 1502 | 1437 | 2.84 | |||
33 | A | 1429 | 1367 | 29.49 | |||
34 | A | 1395 | 1335 | 26.05 | |||
35 | A | 1315 | 1258 | 2.07 | |||
36 | A | 1218 | 1166 | 1.31 | |||
37 | A | 1109 | 1061 | 2.56 | |||
38 | A | 1089 | 1042 | 23.37 | |||
39 | A | 967 | 926 | 0.33 | |||
40 | A | 813 | 778 | 0.01 | |||
41 | A | 560 | 535 | 34.11 | |||
42 | A | 435 | 416 | 87.18 | |||
43 | A | 347 | 332 | 3.86 | |||
44 | A | 245 | 234 | 0.00 | |||
45 | A | 138 | 133 | 0.16 |
A | B | C |
---|---|---|
0.25802 | 0.06740 | 0.05914 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.227 | 0.000 |
O2 | -1.343 | -0.228 | 0.000 |
H3 | -1.298 | -1.210 | 0.000 |
C4 | 0.027 | 0.343 | 2.466 |
C5 | 0.027 | 0.343 | -2.466 |
C6 | 0.652 | -0.250 | 1.213 |
C7 | 0.652 | -0.250 | -1.213 |
H8 | -1.030 | 0.073 | 2.537 |
H9 | -1.030 | 0.073 | -2.537 |
H10 | 0.630 | -1.360 | -1.259 |
H11 | 0.630 | -1.360 | 1.259 |
H12 | 1.707 | 0.042 | -1.142 |
H13 | 1.707 | 0.042 | 1.142 |
H14 | 0.097 | 1.435 | 2.445 |
H15 | 0.097 | 1.435 | -2.445 |
H16 | 0.542 | -0.024 | 3.361 |
H17 | 0.542 | -0.024 | -3.361 |
N1 | O2 | H3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4178 | 1.9356 | 2.4692 | 2.4692 | 1.4571 | 1.4571 | 2.7420 | 2.7420 | 2.1215 | 2.1215 | 2.0615 | 2.0615 | 2.7290 | 2.7290 | 3.4134 | 3.4134 | O2 | 1.4178 | 0.9825 | 2.8786 | 2.8786 | 2.3345 | 2.3345 | 2.5737 | 2.5737 | 2.6002 | 2.6002 | 3.2674 | 3.2674 | 3.2892 | 3.2892 | 3.8588 | 3.8588 | H3 | 1.9356 | 0.9825 | 3.2014 | 3.2014 | 2.4885 | 2.4885 | 2.8551 | 2.8551 | 2.3077 | 2.3077 | 3.4490 | 3.4490 | 3.8625 | 3.8625 | 4.0107 | 4.0107 | C4 | 2.4692 | 2.8786 | 3.2014 | 4.9326 | 1.5205 | 3.7788 | 1.0931 | 5.1206 | 4.1406 | 2.1730 | 3.9911 | 2.1598 | 1.0945 | 5.0316 | 1.0955 | 5.8613 | C5 | 2.4692 | 2.8786 | 3.2014 | 4.9326 | 3.7788 | 1.5205 | 5.1206 | 1.0931 | 2.1730 | 4.1406 | 2.1598 | 3.9911 | 5.0316 | 1.0945 | 5.8613 | 1.0955 | C6 | 1.4571 | 2.3345 | 2.4885 | 1.5205 | 3.7788 | 2.4262 | 2.1639 | 4.1220 | 2.7103 | 1.1115 | 2.5968 | 1.0969 | 2.1595 | 4.0653 | 2.1623 | 4.5807 | C7 | 1.4571 | 2.3345 | 2.4885 | 3.7788 | 1.5205 | 2.4262 | 4.1220 | 2.1639 | 1.1115 | 2.7103 | 1.0969 | 2.5968 | 4.0653 | 2.1595 | 4.5807 | 2.1623 | H8 | 2.7420 | 2.5737 | 2.8551 | 1.0931 | 5.1206 | 2.1639 | 4.1220 | 5.0734 | 4.3838 | 2.5378 | 4.5846 | 3.0713 | 1.7705 | 5.2860 | 1.7774 | 6.1041 | H9 | 2.7420 | 2.5737 | 2.8551 | 5.1206 | 1.0931 | 4.1220 | 2.1639 | 5.0734 | 2.5378 | 4.3838 | 3.0713 | 4.5846 | 5.2860 | 1.7705 | 6.1041 | 1.7774 | H10 | 2.1215 | 2.6002 | 2.3077 | 4.1406 | 2.1730 | 2.7103 | 1.1115 | 4.3838 | 2.5378 | 2.5186 | 1.7716 | 2.9816 | 4.6710 | 3.0828 | 4.8102 | 2.4919 | H11 | 2.1215 | 2.6002 | 2.3077 | 2.1730 | 4.1406 | 1.1115 | 2.7103 | 2.5378 | 4.3838 | 2.5186 | 2.9816 | 1.7716 | 3.0828 | 4.6710 | 2.4919 | 4.8102 | H12 | 2.0615 | 3.2674 | 3.4490 | 3.9911 | 2.1598 | 2.5968 | 1.0969 | 4.5846 | 3.0713 | 1.7716 | 2.9816 | 2.2835 | 4.1706 | 2.4956 | 4.6511 | 2.5067 | H13 | 2.0615 | 3.2674 | 3.4490 | 2.1598 | 3.9911 | 1.0969 | 2.5968 | 3.0713 | 4.5846 | 2.9816 | 1.7716 | 2.2835 | 2.4956 | 4.1706 | 2.5067 | 4.6511 | H14 | 2.7290 | 3.2892 | 3.8625 | 1.0945 | 5.0316 | 2.1595 | 4.0653 | 1.7705 | 5.2860 | 4.6710 | 3.0828 | 4.1706 | 2.4956 | 4.8896 | 1.7794 | 6.0027 | H15 | 2.7290 | 3.2892 | 3.8625 | 5.0316 | 1.0945 | 4.0653 | 2.1595 | 5.2860 | 1.7705 | 3.0828 | 4.6710 | 2.4956 | 4.1706 | 4.8896 | 6.0027 | 1.7794 | H16 | 3.4134 | 3.8588 | 4.0107 | 1.0955 | 5.8613 | 2.1623 | 4.5807 | 1.7774 | 6.1041 | 4.8102 | 2.4919 | 4.6511 | 2.5067 | 1.7794 | 6.0027 | 6.7215 | H17 | 3.4134 | 3.8588 | 4.0107 | 5.8613 | 1.0955 | 4.5807 | 2.1623 | 6.1041 | 1.7774 | 2.4919 | 4.8102 | 2.5067 | 4.6511 | 6.0027 | 1.7794 | 6.7215 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 106.070 | N1 | C6 | C4 | 112.029 | |
N1 | C6 | H11 | 110.649 | N1 | C6 | H13 | 106.795 | |
N1 | C7 | C5 | 112.029 | N1 | C7 | H10 | 110.649 | |
N1 | C7 | H12 | 106.795 | O2 | N1 | C6 | 108.583 | |
O2 | N1 | C7 | 108.583 | C4 | C6 | H11 | 110.331 | |
C4 | C6 | H13 | 110.163 | C5 | C7 | H10 | 110.331 | |
C5 | C7 | H12 | 110.163 | C6 | N1 | C7 | 112.721 | |
C6 | C4 | H8 | 110.708 | C6 | C4 | H14 | 110.279 | |
C6 | C4 | H16 | 110.441 | C7 | C5 | H9 | 110.708 | |
C7 | C5 | H15 | 110.279 | C7 | C5 | H17 | 110.441 | |
H8 | C4 | H14 | 108.058 | H8 | C4 | H16 | 108.606 | |
H9 | C5 | H15 | 108.058 | H9 | C5 | H17 | 108.606 | |
H10 | C7 | H12 | 106.676 | H11 | C6 | H13 | 106.676 | |
H14 | C4 | H16 | 108.679 | H15 | C5 | H17 | 108.679 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.161 | -0.191 | ||
2 | O | -0.513 | -0.426 | ||
3 | H | 0.376 | 0.370 | ||
4 | C | -0.505 | -0.204 | ||
5 | C | -0.505 | -0.204 | ||
6 | C | -0.169 | 0.055 | ||
7 | C | -0.169 | 0.055 | ||
8 | H | 0.188 | 0.075 | ||
9 | H | 0.188 | 0.075 | ||
10 | H | 0.121 | 0.009 | ||
11 | H | 0.121 | 0.009 | ||
12 | H | 0.169 | 0.063 | ||
13 | H | 0.169 | 0.063 | ||
14 | H | 0.182 | 0.070 | ||
15 | H | 0.182 | 0.070 | ||
16 | H | 0.162 | 0.055 | ||
17 | H | 0.162 | 0.055 |
x | y | z | Total | |
---|---|---|---|---|
1.453 | -1.766 | 0.000 | 2.287 | |
CHELPG | ||||
AIM | ||||
ESP | 1.422 | -1.778 | 0.000 | 2.277 |
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|
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> | 210.445 |
---|---|
(<r2>)1/2 | 14.507 |