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 | -285.345589 |
Energy at 298.15K | -285.355078 |
HF Energy | -284.746251 |
Nuclear repulsion energy | 236.000829 |
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 | 3660 | 3478 | 37.00 | |||
2 | A | 3162 | 3004 | 25.69 | |||
3 | A | 3148 | 2991 | 15.12 | |||
4 | A | 3119 | 2964 | 30.65 | |||
5 | A | 3091 | 2937 | 17.13 | |||
6 | A | 3085 | 2931 | 14.46 | |||
7 | A | 3053 | 2901 | 56.65 | |||
8 | A | 1721 | 1635 | 316.88 | |||
9 | A | 1604 | 1524 | 6.97 | |||
10 | A | 1571 | 1493 | 4.82 | |||
11 | A | 1555 | 1477 | 4.54 | |||
12 | A | 1474 | 1401 | 17.56 | |||
13 | A | 1410 | 1340 | 5.57 | |||
14 | A | 1382 | 1313 | 4.13 | |||
15 | A | 1355 | 1288 | 1.63 | |||
16 | A | 1307 | 1242 | 125.21 | |||
17 | A | 1273 | 1209 | 35.12 | |||
18 | A | 1250 | 1187 | 0.67 | |||
19 | A | 1221 | 1160 | 3.91 | |||
20 | A | 1138 | 1081 | 1.02 | |||
21 | A | 1089 | 1035 | 14.32 | |||
22 | A | 1022 | 971 | 17.37 | |||
23 | A | 949 | 902 | 1.96 | |||
24 | A | 930 | 884 | 3.97 | |||
25 | A | 900 | 855 | 3.87 | |||
26 | A | 833 | 791 | 2.96 | |||
27 | A | 697 | 663 | 2.51 | |||
28 | A | 645 | 613 | 38.19 | |||
29 | A | 593 | 563 | 111.91 | |||
30 | A | 512 | 486 | 49.36 | |||
31 | A | 463 | 440 | 9.30 | |||
32 | A | 191 | 181 | 2.58 | |||
33 | A | 144 | 137 | 0.58 |
A | B | C |
---|---|---|
0.23413 | 0.11099 | 0.07955 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.077 | -1.112 | -0.033 |
C2 | 0.908 | -0.004 | 0.001 |
C3 | 0.005 | 1.232 | 0.148 |
C4 | -1.421 | 0.714 | -0.190 |
C5 | -1.364 | -0.819 | 0.112 |
O6 | 2.167 | -0.021 | -0.058 |
H7 | 0.462 | -2.048 | -0.059 |
H8 | 0.073 | 1.601 | 1.182 |
H9 | 0.350 | 2.033 | -0.516 |
H10 | -2.207 | 1.212 | 0.389 |
H11 | -1.634 | 0.869 | -1.257 |
H12 | -1.719 | -1.043 | 1.130 |
H13 | -1.960 | -1.404 | -0.600 |
N1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3854 | 2.3529 | 2.3670 | 1.4774 | 2.3578 | 1.0120 | 2.9729 | 3.1941 | 3.2861 | 2.8900 | 2.1406 | 2.1343 | C2 | 1.3854 | 1.5383 | 2.4442 | 2.4159 | 1.2605 | 2.0926 | 2.1607 | 2.1745 | 3.3665 | 2.9672 | 3.0418 | 3.2472 | C3 | 2.3529 | 1.5383 | 1.5541 | 2.4664 | 2.5075 | 3.3185 | 1.1004 | 1.0960 | 2.2252 | 2.1883 | 3.0187 | 3.3720 | C4 | 2.3670 | 2.4442 | 1.5541 | 1.5635 | 3.6643 | 3.3450 | 2.2144 | 2.2323 | 1.0968 | 1.0984 | 2.2178 | 2.2236 | C5 | 1.4774 | 2.4159 | 2.4664 | 1.5635 | 3.6237 | 2.2074 | 3.0112 | 3.3864 | 2.2168 | 2.1903 | 1.1014 | 1.0974 | O6 | 2.3578 | 1.2605 | 2.5075 | 3.6643 | 3.6237 | 2.6486 | 2.9242 | 2.7799 | 4.5664 | 4.0833 | 4.1897 | 4.3859 | H7 | 1.0120 | 2.0926 | 3.3185 | 3.3450 | 2.2074 | 2.6486 | 3.8738 | 4.1080 | 4.2371 | 3.7864 | 2.6796 | 2.5635 | H8 | 2.9729 | 2.1607 | 1.1004 | 2.2144 | 3.0112 | 2.9242 | 3.8738 | 1.7744 | 2.4456 | 3.0656 | 3.1942 | 4.0424 | H9 | 3.1941 | 2.1745 | 1.0960 | 2.2323 | 3.3864 | 2.7799 | 4.1080 | 1.7744 | 2.8347 | 2.4165 | 4.0562 | 4.1424 | H10 | 3.2861 | 3.3665 | 2.2252 | 1.0968 | 2.2168 | 4.5664 | 4.2371 | 2.4456 | 2.8347 | 1.7764 | 2.4232 | 2.8080 | H11 | 2.8900 | 2.9672 | 2.1883 | 1.0984 | 2.1903 | 4.0833 | 3.7864 | 3.0656 | 2.4165 | 1.7764 | 3.0596 | 2.3890 | H12 | 2.1406 | 3.0418 | 3.0187 | 2.2178 | 1.1014 | 4.1897 | 2.6796 | 3.1942 | 4.0562 | 2.4232 | 3.0596 | 1.7839 | H13 | 2.1343 | 3.2472 | 3.3720 | 2.2236 | 1.0974 | 4.3859 | 2.5635 | 4.0424 | 4.1424 | 2.8080 | 2.3890 | 1.7839 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 107.056 | N1 | C2 | O6 | 125.960 | |
N1 | C5 | C4 | 102.191 | N1 | C5 | H12 | 111.378 | |
N1 | C5 | H13 | 111.118 | C2 | N1 | C5 | 115.066 | |
C2 | N1 | H7 | 120.794 | C2 | C3 | C4 | 104.441 | |
C2 | C3 | H8 | 108.801 | C2 | C3 | H9 | 110.134 | |
C3 | C2 | O6 | 126.976 | C3 | C4 | C5 | 104.581 | |
C3 | C4 | H10 | 113.024 | C3 | C4 | H11 | 109.988 | |
C4 | C3 | H8 | 111.930 | C4 | C3 | H9 | 113.660 | |
C4 | C5 | H12 | 111.480 | C4 | C5 | H13 | 112.183 | |
C5 | N1 | H7 | 123.850 | C5 | C4 | H10 | 111.672 | |
C5 | C4 | H11 | 109.494 | H8 | C3 | H9 | 107.778 | |
H10 | C4 | H11 | 108.037 | H12 | C5 | H13 | 108.448 |