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 | -338.261100 |
Energy at 298.15K | -338.269944 |
HF Energy | -337.575657 |
Nuclear repulsion energy | 251.309213 |
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 | 3194 | 3083 | 12.41 | |||
2 | A | 3188 | 3077 | 3.41 | |||
3 | A | 3149 | 3039 | 45.37 | |||
4 | A | 3144 | 3034 | 0.35 | |||
5 | A | 3031 | 2926 | 43.95 | |||
6 | A | 3027 | 2922 | 24.34 | |||
7 | A | 1685 | 1626 | 136.93 | |||
8 | A | 1554 | 1500 | 47.86 | |||
9 | A | 1542 | 1488 | 0.00 | |||
10 | A | 1522 | 1469 | 15.51 | |||
11 | A | 1513 | 1461 | 15.21 | |||
12 | A | 1511 | 1458 | 8.98 | |||
13 | A | 1483 | 1432 | 5.60 | |||
14 | A | 1319 | 1274 | 271.74 | |||
15 | A | 1301 | 1256 | 10.54 | |||
16 | A | 1252 | 1209 | 54.39 | |||
17 | A | 1167 | 1126 | 107.86 | |||
18 | A | 1149 | 1110 | 1.84 | |||
19 | A | 1069 | 1032 | 19.16 | |||
20 | A | 977 | 943 | 38.15 | |||
21 | A | 784 | 757 | 10.64 | |||
22 | A | 670 | 647 | 12.72 | |||
23 | A | 583 | 563 | 6.85 | |||
24 | A | 583 | 563 | 1.29 | |||
25 | A | 403 | 389 | 3.05 | |||
26 | A | 323 | 312 | 1.81 | |||
27 | A | 199 | 192 | 16.82 | |||
28 | A | 138 | 133 | 0.09 | |||
29 | A | 123 | 119 | 8.98 | |||
30 | A | 114 | 110 | 0.11 |
A | B | C |
---|---|---|
0.16151 | 0.12494 | 0.07290 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.407 | 1.158 | 0.031 |
O2 | 1.407 | -1.159 | 0.031 |
H3 | -1.139 | 1.624 | 1.101 |
H4 | -2.342 | 1.152 | -0.164 |
H5 | -0.863 | 2.074 | -0.614 |
C6 | -1.275 | 1.303 | 0.051 |
H7 | -1.142 | -1.623 | 1.101 |
H8 | -0.862 | -2.074 | -0.613 |
H9 | -2.342 | -1.152 | -0.166 |
C10 | -1.275 | -1.303 | 0.051 |
N11 | 0.810 | -0.000 | -0.030 |
N12 | -0.599 | 0.000 | -0.220 |
O1 | O2 | H3 | H4 | H5 | C6 | H7 | H8 | H9 | C10 | N11 | N12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 2.3168 | 2.8010 | 3.7544 | 2.5315 | 2.6857 | 3.9215 | 4.0016 | 4.4083 | 3.6404 | 1.3049 | 2.3297 | O2 | 2.3168 | 3.9207 | 4.4082 | 4.0023 | 3.6403 | 2.8029 | 2.5303 | 3.7544 | 2.6860 | 1.3049 | 2.3297 | H3 | 2.8010 | 3.9207 | 1.8081 | 1.7941 | 1.1059 | 3.2474 | 4.0855 | 3.2800 | 3.1128 | 2.7778 | 2.1623 | H4 | 3.7544 | 4.4082 | 1.8081 | 1.8002 | 1.0995 | 3.2774 | 3.5775 | 2.3036 | 2.6854 | 3.3583 | 2.0905 | H5 | 2.5315 | 4.0023 | 1.7941 | 1.8002 | 1.0980 | 4.0850 | 4.1481 | 3.5769 | 3.4664 | 2.7277 | 2.1275 | C6 | 2.6857 | 3.6403 | 1.1059 | 1.0995 | 1.0980 | 3.1119 | 3.4667 | 2.6860 | 2.6063 | 2.4595 | 1.4931 | H7 | 3.9215 | 2.8029 | 3.2474 | 3.2774 | 4.0850 | 3.1119 | 1.7941 | 1.8081 | 1.1059 | 2.7788 | 2.1624 | H8 | 4.0016 | 2.5303 | 4.0855 | 3.5775 | 4.1481 | 3.4667 | 1.7941 | 1.8002 | 1.0980 | 2.7268 | 2.1274 | H9 | 4.4083 | 3.7544 | 3.2800 | 2.3036 | 3.5769 | 2.6860 | 1.8081 | 1.8002 | 1.0995 | 3.3584 | 2.0905 | C10 | 3.6404 | 2.6860 | 3.1128 | 2.6854 | 3.4664 | 2.6063 | 1.1059 | 1.0980 | 1.0995 | 2.4596 | 1.4931 | N11 | 1.3049 | 1.3049 | 2.7778 | 3.3583 | 2.7277 | 2.4595 | 2.7788 | 2.7268 | 3.3584 | 2.4596 | 1.4208 | N12 | 2.3297 | 2.3297 | 2.1623 | 2.0905 | 2.1275 | 1.4931 | 2.1624 | 2.1274 | 2.0905 | 1.4931 | 1.4208 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N11 | O2 | 125.184 | O1 | N11 | N12 | 117.390 | |
O2 | N11 | N12 | 117.396 | H3 | C6 | H4 | 110.134 | |
H3 | C6 | H5 | 108.987 | H3 | C6 | N12 | 111.745 | |
H4 | C6 | H5 | 110.013 | H4 | C6 | N12 | 106.493 | |
H5 | C6 | N12 | 109.443 | C6 | N12 | C10 | 121.576 | |
C6 | N12 | N11 | 115.121 | H7 | C10 | H8 | 108.990 | |
H7 | C10 | H9 | 110.134 | H7 | C10 | N12 | 111.747 | |
H8 | C10 | H9 | 110.012 | H8 | C10 | N12 | 109.437 | |
H9 | C10 | N12 | 106.493 | C10 | N12 | N11 | 115.129 |