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 | -246.595977 |
Energy at 298.15K | -246.601672 |
HF Energy | -245.831022 |
Nuclear repulsion energy | 162.748577 |
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 | 3832 | 3581 | 43.64 | |||
2 | A | 3685 | 3443 | 58.73 | |||
3 | A | 3361 | 3141 | 2.43 | |||
4 | A | 3262 | 3048 | 10.47 | |||
5 | A | 3247 | 3034 | 4.15 | |||
6 | A | 1822 | 1703 | 216.16 | |||
7 | A | 1730 | 1617 | 21.64 | |||
8 | A | 1668 | 1558 | 110.14 | |||
9 | A | 1489 | 1391 | 79.44 | |||
10 | A | 1392 | 1301 | 64.09 | |||
11 | A | 1323 | 1236 | 73.35 | |||
12 | A | 1139 | 1064 | 2.91 | |||
13 | A | 1066 | 996 | 3.32 | |||
14 | A | 1030 | 962 | 30.68 | |||
15 | A | 972 | 909 | 15.43 | |||
16 | A | 843 | 787 | 6.32 | |||
17 | A | 798 | 746 | 23.70 | |||
18 | A | 628 | 587 | 23.96 | |||
19 | A | 609 | 569 | 7.06 | |||
20 | A | 477 | 446 | 10.52 | |||
21 | A | 469 | 438 | 16.31 | |||
22 | A | 286 | 267 | 8.36 | |||
23 | A | 269 | 251 | 252.16 | |||
24 | A | 98 | 91 | 7.55 |
A | B | C |
---|---|---|
0.35500 | 0.14142 | 0.10122 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.795 | -0.658 | -0.020 |
C2 | 0.474 | 0.126 | -0.005 |
N3 | 1.611 | -0.638 | -0.029 |
O4 | 0.506 | 1.355 | -0.005 |
C5 | -1.971 | -0.027 | 0.017 |
H6 | -0.740 | -1.739 | -0.063 |
H7 | 2.483 | -0.155 | 0.103 |
H8 | 1.582 | -1.618 | 0.183 |
H9 | -1.993 | 1.052 | 0.054 |
H10 | -2.906 | -0.564 | 0.007 |
C1 | C2 | N3 | O4 | C5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4913 | 2.4052 | 2.3970 | 1.3356 | 1.0827 | 3.3178 | 2.5709 | 2.0901 | 2.1142 | C2 | 1.4913 | 1.3697 | 1.2292 | 2.4495 | 2.2259 | 2.0312 | 2.0749 | 2.6359 | 3.4500 | N3 | 2.4052 | 1.3697 | 2.2781 | 3.6334 | 2.5959 | 1.0056 | 1.0034 | 3.9813 | 4.5177 | O4 | 2.3970 | 1.2292 | 2.2781 | 2.8366 | 3.3358 | 2.4890 | 3.1670 | 2.5187 | 3.9154 | C5 | 1.3356 | 2.4495 | 3.6334 | 2.8366 | 2.1100 | 4.4561 | 3.8963 | 1.0799 | 1.0790 | H6 | 1.0827 | 2.2259 | 2.5959 | 3.3358 | 2.1100 | 3.5947 | 2.3379 | 3.0618 | 2.4654 | H7 | 3.3178 | 2.0312 | 1.0056 | 2.4890 | 4.4561 | 3.5947 | 1.7203 | 4.6360 | 5.4054 | H8 | 2.5709 | 2.0749 | 1.0034 | 3.1670 | 3.8963 | 2.3379 | 1.7203 | 4.4642 | 4.6137 | H9 | 2.0901 | 2.6359 | 3.9813 | 2.5187 | 1.0799 | 3.0618 | 4.6360 | 4.4642 | 1.8571 | H10 | 2.1142 | 3.4500 | 4.5177 | 3.9154 | 1.0790 | 2.4654 | 5.4054 | 4.6137 | 1.8571 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 114.352 | C1 | C2 | O4 | 123.255 | |
C1 | C5 | H9 | 119.455 | C1 | C5 | H10 | 121.870 | |
C2 | C1 | C5 | 120.004 | C2 | C1 | H6 | 118.846 | |
C2 | N3 | H7 | 116.712 | C2 | N3 | H8 | 121.156 | |
N3 | C2 | O4 | 122.368 | C5 | C1 | H6 | 121.149 | |
H7 | N3 | H8 | 117.806 | H9 | C5 | H10 | 118.675 |