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 | -287.384623 |
Energy at 298.15K | -287.398080 |
Nuclear repulsion energy | 261.120264 |
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 | 3185 | 3074 | 26.28 | |||
2 | A | 3161 | 3050 | 22.44 | |||
3 | A | 3137 | 3027 | 32.36 | |||
4 | A | 3094 | 2985 | 28.32 | |||
5 | A | 3071 | 2963 | 1.92 | |||
6 | A | 2933 | 2830 | 120.38 | |||
7 | A | 1583 | 1527 | 10.95 | |||
8 | A | 1555 | 1500 | 1.75 | |||
9 | A | 1548 | 1494 | 20.42 | |||
10 | A | 1452 | 1401 | 8.73 | |||
11 | A | 1438 | 1387 | 26.12 | |||
12 | A | 1403 | 1354 | 14.05 | |||
13 | A | 1321 | 1275 | 8.40 | |||
14 | A | 1198 | 1156 | 0.99 | |||
15 | A | 1171 | 1130 | 8.11 | |||
16 | A | 1038 | 1002 | 1.81 | |||
17 | A | 942 | 909 | 6.38 | |||
18 | A | 862 | 831 | 4.16 | |||
19 | A | 728 | 703 | 14.37 | |||
20 | A | 442 | 427 | 2.84 | |||
21 | A | 417 | 402 | 0.48 | |||
22 | A | 221 | 214 | 0.05 | |||
23 | A | 214 | 206 | 2.51 | |||
24 | A | 116 | 111 | 0.43 | |||
25 | A | 3160 | 3049 | 0.69 | |||
26 | A | 3137 | 3027 | 11.65 | |||
27 | A | 3083 | 2975 | 0.00 | |||
28 | A | 3070 | 2963 | 39.40 | |||
29 | A | 2922 | 2819 | 3.40 | |||
30 | A | 1582 | 1526 | 2.62 | |||
31 | A | 1549 | 1495 | 3.40 | |||
32 | A | 1542 | 1488 | 2.17 | |||
33 | A | 1449 | 1398 | 23.70 | |||
34 | A | 1384 | 1335 | 34.20 | |||
35 | A | 1330 | 1283 | 0.25 | |||
36 | A | 1198 | 1156 | 0.49 | |||
37 | A | 1109 | 1070 | 5.50 | |||
38 | A | 1067 | 1029 | 29.62 | |||
39 | A | 945 | 912 | 0.25 | |||
40 | A | 842 | 812 | 0.13 | |||
41 | A | 522 | 504 | 22.73 | |||
42 | A | 441 | 425 | 106.42 | |||
43 | A | 352 | 339 | 8.91 | |||
44 | A | 244 | 236 | 0.01 | |||
45 | A | 158 | 152 | 0.11 |
A | B | C |
---|---|---|
0.25024 | 0.06694 | 0.05844 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.279 | 0.000 |
O2 | -1.276 | -0.502 | 0.000 |
H3 | -0.980 | -1.473 | 0.000 |
C4 | -0.087 | 0.319 | 2.468 |
C5 | -0.087 | 0.319 | -2.468 |
C6 | 0.729 | -0.106 | 1.241 |
C7 | 0.729 | -0.106 | -1.241 |
H8 | -1.080 | -0.128 | 2.393 |
H9 | -1.080 | -0.128 | -2.393 |
H10 | 0.921 | -1.196 | -1.259 |
H11 | 0.921 | -1.196 | 1.259 |
H12 | 1.695 | 0.409 | -1.213 |
H13 | 1.695 | 0.409 | 1.213 |
H14 | -0.197 | 1.407 | 2.478 |
H15 | -0.197 | 1.407 | -2.478 |
H16 | 0.400 | -0.006 | 3.393 |
H17 | 0.400 | -0.006 | -3.393 |
N1 | O2 | H3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4957 | 2.0077 | 2.4700 | 2.4700 | 1.4899 | 1.4899 | 2.6563 | 2.6563 | 2.1471 | 2.1471 | 2.0886 | 2.0886 | 2.7292 | 2.7292 | 3.4285 | 3.4285 | O2 | 1.4957 | 1.0153 | 2.8599 | 2.8599 | 2.3908 | 2.3908 | 2.4295 | 2.4295 | 2.6258 | 2.6258 | 3.3358 | 3.3358 | 3.3082 | 3.3082 | 3.8166 | 3.8166 | H3 | 2.0077 | 1.0153 | 3.1782 | 3.1782 | 2.5162 | 2.5162 | 2.7467 | 2.7467 | 2.2973 | 2.2973 | 3.4888 | 3.4888 | 3.8788 | 3.8788 | 3.9458 | 3.9458 | C4 | 2.4700 | 2.8599 | 3.1782 | 4.9363 | 1.5331 | 3.8216 | 1.0918 | 4.9812 | 4.1474 | 2.1850 | 4.0908 | 2.1814 | 1.0935 | 5.0651 | 1.0945 | 5.8904 | C5 | 2.4700 | 2.8599 | 3.1782 | 4.9363 | 3.8216 | 1.5331 | 4.9812 | 1.0918 | 2.1850 | 4.1474 | 2.1814 | 4.0908 | 5.0651 | 1.0935 | 5.8904 | 1.0945 | C6 | 1.4899 | 2.3908 | 2.5162 | 1.5331 | 3.8216 | 2.4824 | 2.1443 | 4.0591 | 2.7343 | 1.1076 | 2.6874 | 1.0952 | 2.1615 | 4.1198 | 2.1792 | 4.6470 | C7 | 1.4899 | 2.3908 | 2.5162 | 3.8216 | 1.5331 | 2.4824 | 4.0591 | 2.1443 | 1.1076 | 2.7343 | 1.0952 | 2.6874 | 4.1198 | 2.1615 | 4.6470 | 2.1792 | H8 | 2.6563 | 2.4295 | 2.7467 | 1.0918 | 4.9812 | 2.1443 | 4.0591 | 4.7851 | 4.2988 | 2.5364 | 4.5815 | 3.0629 | 1.7724 | 5.1819 | 1.7905 | 5.9732 | H9 | 2.6563 | 2.4295 | 2.7467 | 4.9812 | 1.0918 | 4.0591 | 2.1443 | 4.7851 | 2.5364 | 4.2988 | 3.0629 | 4.5815 | 5.1819 | 1.7724 | 5.9732 | 1.7905 | H10 | 2.1471 | 2.6258 | 2.2973 | 4.1474 | 2.1850 | 2.7343 | 1.1076 | 4.2988 | 2.5364 | 2.5175 | 1.7824 | 3.0471 | 4.6889 | 3.0840 | 4.8299 | 2.4986 | H11 | 2.1471 | 2.6258 | 2.2973 | 2.1850 | 4.1474 | 1.1076 | 2.7343 | 2.5364 | 4.2988 | 2.5175 | 3.0471 | 1.7824 | 3.0840 | 4.6889 | 2.4986 | 4.8299 | H12 | 2.0886 | 3.3358 | 3.4888 | 4.0908 | 2.1814 | 2.6874 | 1.0952 | 4.5815 | 3.0629 | 1.7824 | 3.0471 | 2.4261 | 4.2656 | 2.4848 | 4.8028 | 2.5696 | H13 | 2.0886 | 3.3358 | 3.4888 | 2.1814 | 4.0908 | 1.0952 | 2.6874 | 3.0629 | 4.5815 | 3.0471 | 1.7824 | 2.4261 | 2.4848 | 4.2656 | 2.5696 | 4.8028 | H14 | 2.7292 | 3.3082 | 3.8788 | 1.0935 | 5.0651 | 2.1615 | 4.1198 | 1.7724 | 5.1819 | 4.6889 | 3.0840 | 4.2656 | 2.4848 | 4.9551 | 1.7863 | 6.0677 | H15 | 2.7292 | 3.3082 | 3.8788 | 5.0651 | 1.0935 | 4.1198 | 2.1615 | 5.1819 | 1.7724 | 3.0840 | 4.6889 | 2.4848 | 4.2656 | 4.9551 | 6.0677 | 1.7863 | H16 | 3.4285 | 3.8166 | 3.9458 | 1.0945 | 5.8904 | 2.1792 | 4.6470 | 1.7905 | 5.9732 | 4.8299 | 2.4986 | 4.8028 | 2.5696 | 1.7863 | 6.0677 | 6.7862 | H17 | 3.4285 | 3.8166 | 3.9458 | 5.8904 | 1.0945 | 4.6470 | 2.1792 | 5.9732 | 1.7905 | 2.4986 | 4.8299 | 2.5696 | 4.8028 | 6.0677 | 1.7863 | 6.7862 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 104.548 | N1 | C6 | C4 | 109.576 | |
N1 | C6 | H11 | 110.642 | N1 | C6 | H13 | 106.796 | |
N1 | C7 | C5 | 109.576 | N1 | C7 | H10 | 110.642 | |
N1 | C7 | H12 | 106.796 | O2 | N1 | C6 | 106.408 | |
O2 | N1 | C7 | 106.408 | C4 | C6 | H11 | 110.632 | |
C4 | C6 | H13 | 111.094 | C5 | C7 | H10 | 110.632 | |
C5 | C7 | H12 | 111.094 | C6 | N1 | C7 | 112.834 | |
C6 | C4 | H8 | 108.384 | C6 | C4 | H14 | 109.623 | |
C6 | C4 | H16 | 110.958 | C7 | C5 | H9 | 108.384 | |
C7 | C5 | H15 | 109.623 | C7 | C5 | H17 | 110.958 | |
H8 | C4 | H14 | 108.405 | H8 | C4 | H16 | 109.968 | |
H9 | C5 | H15 | 108.405 | H9 | C5 | H17 | 109.968 | |
H10 | C7 | H12 | 108.027 | H11 | C6 | H13 | 108.027 | |
H14 | C4 | H16 | 109.456 | H15 | C5 | H17 | 109.456 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.245 | -0.221 | ||
2 | O | -0.414 | -0.425 | ||
3 | H | 0.317 | 0.378 | ||
4 | C | -0.551 | -0.204 | ||
5 | C | -0.551 | -0.204 | ||
6 | C | -0.230 | 0.015 | ||
7 | C | -0.230 | 0.015 | ||
8 | H | 0.212 | 0.079 | ||
9 | H | 0.212 | 0.079 | ||
10 | H | 0.154 | 0.029 | ||
11 | H | 0.154 | 0.029 | ||
12 | H | 0.204 | 0.082 | ||
13 | H | 0.204 | 0.082 | ||
14 | H | 0.205 | 0.075 | ||
15 | H | 0.205 | 0.075 | ||
16 | H | 0.178 | 0.059 | ||
17 | H | 0.178 | 0.059 |
x | y | z | Total | |
---|---|---|---|---|
1.992 | -1.665 | 0.000 | 2.596 | |
CHELPG | ||||
AIM | ||||
ESP | 1.945 | -1.680 | 0.000 | 2.570 |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.333 | 0.330 | 0.000 |
y | 0.330 | 7.151 | 0.000 |
z | 0.000 | 0.000 | 9.042 |
<r2> | 212.334 |
---|---|
(<r2>)1/2 | 14.572 |