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 | -283.914711 |
Energy at 298.15K | -283.924149 |
HF Energy | -283.287239 |
Nuclear repulsion energy | 236.094536 |
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 | 3589 | 3450 | 28.44 | |||
2 | A | 3133 | 3011 | 15.29 | |||
3 | A | 3119 | 2998 | 15.47 | |||
4 | A | 3081 | 2961 | 35.15 | |||
5 | A | 3064 | 2945 | 9.96 | |||
6 | A | 3056 | 2937 | 10.48 | |||
7 | A | 3011 | 2894 | 51.54 | |||
8 | A | 1752 | 1684 | 280.44 | |||
9 | A | 1597 | 1535 | 5.73 | |||
10 | A | 1563 | 1502 | 4.56 | |||
11 | A | 1545 | 1485 | 4.95 | |||
12 | A | 1456 | 1400 | 14.37 | |||
13 | A | 1393 | 1339 | 3.41 | |||
14 | A | 1377 | 1323 | 7.45 | |||
15 | A | 1346 | 1294 | 0.73 | |||
16 | A | 1290 | 1240 | 23.53 | |||
17 | A | 1239 | 1191 | 18.18 | |||
18 | A | 1232 | 1184 | 126.05 | |||
19 | A | 1216 | 1168 | 6.07 | |||
20 | A | 1125 | 1081 | 0.79 | |||
21 | A | 1059 | 1018 | 16.06 | |||
22 | A | 992 | 953 | 15.25 | |||
23 | A | 928 | 891 | 2.27 | |||
24 | A | 908 | 872 | 7.66 | |||
25 | A | 876 | 842 | 2.28 | |||
26 | A | 798 | 767 | 5.60 | |||
27 | A | 684 | 657 | 6.47 | |||
28 | A | 645 | 620 | 42.43 | |||
29 | A | 578 | 556 | 77.16 | |||
30 | A | 509 | 489 | 60.74 | |||
31 | A | 459 | 442 | 8.01 | |||
32 | A | 201 | 193 | 3.25 | |||
33 | A | 146 | 140 | 0.33 |
A | B | C |
---|---|---|
0.23326 | 0.11115 | 0.07995 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.086 | -1.111 | -0.035 |
C2 | 0.918 | -0.001 | 0.001 |
C3 | -0.012 | 1.234 | 0.177 |
C4 | -1.420 | 0.706 | -0.229 |
C5 | -1.358 | -0.822 | 0.131 |
O6 | 2.158 | -0.011 | -0.069 |
H7 | 0.471 | -2.048 | -0.063 |
H8 | 0.009 | 1.537 | 1.234 |
H9 | 0.344 | 2.066 | -0.439 |
H10 | -2.241 | 1.217 | 0.286 |
H11 | -1.551 | 0.811 | -1.314 |
H12 | -1.693 | -0.994 | 1.167 |
H13 | -1.968 | -1.430 | -0.550 |
N1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3872 | 2.3561 | 2.3676 | 1.4827 | 2.3454 | 1.0137 | 2.9372 | 3.2128 | 3.3070 | 2.8303 | 2.1502 | 2.1417 | C2 | 1.3872 | 1.5555 | 2.4528 | 2.4232 | 1.2421 | 2.0965 | 2.1703 | 2.1899 | 3.3972 | 2.9130 | 3.0262 | 3.2670 | C3 | 2.3561 | 1.5555 | 1.5572 | 2.4577 | 2.5137 | 3.3259 | 1.1004 | 1.0949 | 2.2316 | 2.1843 | 2.9607 | 3.3834 | C4 | 2.3676 | 2.4528 | 1.5572 | 1.5708 | 3.6521 | 3.3447 | 2.2079 | 2.2372 | 1.0959 | 1.0980 | 2.2164 | 2.2279 | C5 | 1.4827 | 2.4232 | 2.4577 | 1.5708 | 3.6140 | 2.2109 | 2.9413 | 3.4006 | 2.2268 | 2.1892 | 1.1019 | 1.0975 | O6 | 2.3454 | 1.2421 | 2.5137 | 3.6521 | 3.6140 | 2.6447 | 2.9516 | 2.7825 | 4.5807 | 3.9979 | 4.1615 | 4.3893 | H7 | 1.0137 | 2.0965 | 3.3259 | 3.3447 | 2.2109 | 2.6447 | 3.8402 | 4.1335 | 4.2586 | 3.7190 | 2.7027 | 2.5630 | H8 | 2.9372 | 2.1703 | 1.1004 | 2.2079 | 2.9413 | 2.9516 | 3.8402 | 1.7867 | 2.4629 | 3.0754 | 3.0502 | 3.9865 | H9 | 3.2128 | 2.1899 | 1.0949 | 2.2372 | 3.4006 | 2.7825 | 4.1335 | 1.7867 | 2.8158 | 2.4359 | 4.0111 | 4.1927 | H10 | 3.3070 | 3.3972 | 2.2316 | 1.0959 | 2.2268 | 4.5807 | 4.2586 | 2.4629 | 2.8158 | 1.7892 | 2.4419 | 2.7885 | H11 | 2.8303 | 2.9130 | 2.1843 | 1.0980 | 2.1892 | 3.9979 | 3.7190 | 3.0754 | 2.4359 | 1.7892 | 3.0714 | 2.4040 | H12 | 2.1502 | 3.0262 | 2.9607 | 2.2164 | 1.1019 | 4.1615 | 2.7027 | 3.0502 | 4.0111 | 2.4419 | 3.0714 | 1.7924 | H13 | 2.1417 | 3.2670 | 3.3834 | 2.2279 | 1.0975 | 4.3893 | 2.5630 | 3.9865 | 4.1927 | 2.7885 | 2.4040 | 1.7924 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 106.243 | N1 | C2 | O6 | 126.168 | |
N1 | C5 | C4 | 101.638 | N1 | C5 | H12 | 111.751 | |
N1 | C5 | H13 | 111.333 | C2 | N1 | C5 | 115.160 | |
C2 | N1 | H7 | 120.876 | C2 | C3 | C4 | 103.995 | |
C2 | C3 | H8 | 108.385 | C2 | C3 | H9 | 110.215 | |
C3 | C2 | O6 | 127.577 | C3 | C4 | C5 | 103.570 | |
C3 | C4 | H10 | 113.378 | C3 | C4 | H11 | 109.482 | |
C4 | C3 | H8 | 111.198 | C4 | C3 | H9 | 113.895 | |
C4 | C5 | H12 | 110.825 | C4 | C5 | H13 | 112.003 | |
C5 | N1 | H7 | 123.571 | C5 | C4 | H10 | 112.009 | |
C5 | C4 | H11 | 108.935 | H8 | C3 | H9 | 108.954 | |
H10 | C4 | H11 | 109.276 | H12 | C5 | H13 | 109.163 |