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 | -208.601827 |
Energy at 298.15K | -208.607740 |
HF Energy | -207.974556 |
Nuclear repulsion energy | 121.639083 |
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 | 3771 | 3539 | 36.09 | |||
2 | A | 3650 | 3425 | 39.39 | |||
3 | A | 3239 | 3039 | 4.38 | |||
4 | A | 3185 | 2988 | 9.53 | |||
5 | A | 3113 | 2921 | 5.01 | |||
6 | A | 1896 | 1779 | 310.43 | |||
7 | A | 1686 | 1582 | 115.29 | |||
8 | A | 1542 | 1447 | 9.89 | |||
9 | A | 1538 | 1443 | 9.63 | |||
10 | A | 1471 | 1380 | 99.83 | |||
11 | A | 1399 | 1313 | 85.46 | |||
12 | A | 1178 | 1105 | 0.37 | |||
13 | A | 1097 | 1029 | 6.28 | |||
14 | A | 1019 | 956 | 7.36 | |||
15 | A | 884 | 829 | 1.27 | |||
16 | A | 649 | 609 | 28.14 | |||
17 | A | 570 | 535 | 21.33 | |||
18 | A | 521 | 489 | 27.38 | |||
19 | A | 430 | 403 | 8.91 | |||
20 | A | 337 | 316 | 273.78 | |||
21 | A | 43 | 41 | 0.22 |
A | B | C |
---|---|---|
0.36007 | 0.31064 | 0.17245 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.368 | -0.301 | -0.000 |
C2 | 0.079 | 0.155 | 0.001 |
N3 | 0.993 | -0.865 | -0.033 |
O4 | 0.407 | 1.326 | 0.005 |
H5 | -2.006 | 0.580 | -0.057 |
H6 | -1.570 | -0.956 | -0.853 |
H7 | -1.597 | -0.856 | 0.915 |
H8 | 1.968 | -0.622 | 0.070 |
H9 | 0.726 | -1.826 | 0.111 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5174 | 2.4282 | 2.4077 | 1.0892 | 1.0948 | 1.0950 | 3.3520 | 2.5931 | C2 | 1.5174 | 1.3699 | 1.2159 | 2.1290 | 2.1641 | 2.1608 | 2.0433 | 2.0864 | N3 | 2.4282 | 1.3699 | 2.2680 | 3.3295 | 2.6929 | 2.7585 | 1.0092 | 1.0075 | O4 | 2.4077 | 1.2159 | 2.2680 | 2.5264 | 3.1386 | 3.0998 | 2.4969 | 3.1692 | H5 | 1.0892 | 2.1290 | 3.3295 | 2.5264 | 1.7847 | 1.7825 | 4.1536 | 3.6444 | H6 | 1.0948 | 2.1641 | 2.6929 | 3.1386 | 1.7847 | 1.7716 | 3.6711 | 2.6376 | H7 | 1.0950 | 2.1608 | 2.7585 | 3.0998 | 1.7825 | 1.7716 | 3.6710 | 2.6427 | H8 | 3.3520 | 2.0433 | 1.0092 | 2.4969 | 4.1536 | 3.6711 | 3.6710 | 1.7294 | H9 | 2.5931 | 2.0864 | 1.0075 | 3.1692 | 3.6444 | 2.6376 | 2.6427 | 1.7294 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 114.395 | C1 | C2 | O4 | 123.118 | |
C2 | C1 | H5 | 108.408 | C2 | C1 | H6 | 110.848 | |
C2 | C1 | H7 | 110.568 | C2 | N3 | H8 | 117.572 | |
C2 | N3 | H9 | 121.961 | N3 | C2 | O4 | 122.472 | |
H5 | C1 | H6 | 109.610 | H5 | C1 | H7 | 109.388 | |
H6 | C1 | H7 | 108.005 | H8 | N3 | H9 | 118.081 |