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 | -336.465764 |
Energy at 298.15K | -336.474737 |
HF Energy | -335.763470 |
Nuclear repulsion energy | 252.570999 |
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 | 3232 | 3075 | 2.75 | |||
2 | A | 3230 | 3073 | 1.20 | |||
3 | A | 3172 | 3018 | 28.99 | |||
4 | A | 3168 | 3014 | 0.26 | |||
5 | A | 3074 | 2924 | 40.96 | |||
6 | A | 3072 | 2922 | 10.18 | |||
7 | A | 1682 | 1600 | 25.19 | |||
8 | A | 1611 | 1533 | 28.05 | |||
9 | A | 1598 | 1520 | 0.35 | |||
10 | A | 1593 | 1515 | 10.45 | |||
11 | A | 1582 | 1505 | 15.86 | |||
12 | A | 1526 | 1452 | 5.19 | |||
13 | A | 1500 | 1427 | 5.13 | |||
14 | A | 1283 | 1221 | 28.62 | |||
15 | A | 1264 | 1202 | 6.69 | |||
16 | A | 1222 | 1162 | 18.88 | |||
17 | A | 1168 | 1111 | 6.75 | |||
18 | A | 1160 | 1103 | 220.42 | |||
19 | A | 1049 | 998 | 10.41 | |||
20 | A | 920 | 875 | 48.32 | |||
21 | A | 772 | 735 | 21.68 | |||
22 | A | 690 | 657 | 17.33 | |||
23 | A | 572 | 544 | 4.16 | |||
24 | A | 568 | 540 | 1.32 | |||
25 | A | 404 | 384 | 5.10 | |||
26 | A | 360 | 342 | 2.04 | |||
27 | A | 242 | 230 | 19.00 | |||
28 | A | 174 | 165 | 0.37 | |||
29 | A | 146 | 139 | 2.42 | |||
30 | A | 85 | 81 | 0.02 |
A | B | C |
---|---|---|
0.16291 | 0.12725 | 0.07473 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.384 | 1.161 | 0.050 |
O2 | 1.384 | -1.161 | 0.050 |
H3 | -1.180 | 1.429 | 1.167 |
H4 | -2.301 | 1.223 | -0.217 |
H5 | -0.757 | 2.099 | -0.431 |
C6 | -1.252 | 1.278 | 0.081 |
H7 | -1.181 | -1.428 | 1.167 |
H8 | -0.755 | -2.099 | -0.430 |
H9 | -2.300 | -1.224 | -0.218 |
C10 | -1.252 | -1.278 | 0.082 |
N11 | 0.811 | 0.000 | -0.051 |
N12 | -0.618 | -0.000 | -0.351 |
O1 | O2 | H3 | H4 | H5 | C6 | H7 | H8 | H9 | C10 | N11 | N12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 2.3215 | 2.8090 | 3.6944 | 2.3861 | 2.6385 | 3.8116 | 3.9284 | 4.3965 | 3.5909 | 1.2983 | 2.3482 | O2 | 2.3215 | 3.8112 | 4.3965 | 3.9292 | 3.5910 | 2.8108 | 2.3848 | 3.6944 | 2.6388 | 1.2983 | 2.3482 | H3 | 2.8090 | 3.8112 | 1.7923 | 1.7836 | 1.0979 | 2.8566 | 3.8953 | 3.1953 | 2.9167 | 2.7360 | 2.1586 | H4 | 3.6944 | 4.3965 | 1.7923 | 1.7878 | 1.0915 | 3.1930 | 3.6700 | 2.4471 | 2.7281 | 3.3473 | 2.0847 | H5 | 2.3861 | 3.9292 | 1.7836 | 1.7878 | 1.0875 | 3.8952 | 4.1979 | 3.6700 | 3.4511 | 2.6472 | 2.1051 | C6 | 2.6385 | 3.5910 | 1.0979 | 1.0915 | 1.0875 | 2.9160 | 3.4511 | 2.7289 | 2.5554 | 2.4301 | 1.4906 | H7 | 3.8116 | 2.8108 | 2.8566 | 3.1930 | 3.8952 | 2.9160 | 1.7836 | 1.7923 | 1.0979 | 2.7368 | 2.1587 | H8 | 3.9284 | 2.3848 | 3.8953 | 3.6700 | 4.1979 | 3.4511 | 1.7836 | 1.7878 | 1.0875 | 2.6463 | 2.1050 | H9 | 4.3965 | 3.6944 | 3.1953 | 2.4471 | 3.6700 | 2.7289 | 1.7923 | 1.7878 | 1.0915 | 3.3473 | 2.0847 | C10 | 3.5909 | 2.6388 | 2.9167 | 2.7281 | 3.4511 | 2.5554 | 1.0979 | 1.0875 | 1.0915 | 2.4301 | 1.4905 | N11 | 1.2983 | 1.2983 | 2.7360 | 3.3473 | 2.6472 | 2.4301 | 2.7368 | 2.6463 | 3.3473 | 2.4301 | 1.4598 | N12 | 2.3482 | 2.3482 | 2.1586 | 2.0847 | 2.1051 | 1.4906 | 2.1587 | 2.1050 | 2.0847 | 1.4905 | 1.4598 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N11 | O2 | 126.768 | O1 | N11 | N12 | 116.596 | |
O2 | N11 | N12 | 116.603 | H3 | C6 | H4 | 109.891 | |
H3 | C6 | H5 | 109.402 | H3 | C6 | N12 | 112.122 | |
H4 | C6 | H5 | 110.262 | H4 | C6 | N12 | 106.653 | |
H5 | C6 | N12 | 108.470 | C6 | N12 | C10 | 118.007 | |
C6 | N12 | N11 | 110.901 | H7 | C10 | H8 | 109.403 | |
H7 | C10 | H9 | 109.891 | H7 | C10 | N12 | 112.125 | |
H8 | C10 | H9 | 110.264 | H8 | C10 | N12 | 108.461 | |
H9 | C10 | N12 | 106.657 | C10 | N12 | N11 | 110.904 |