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 | -308.752442 |
Energy at 298.15K | -308.763958 |
Nuclear repulsion energy | 252.949644 |
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 | 3623 | 3629 | 7.90 | |||
2 | A | 3613 | 3618 | 6.15 | |||
3 | A | 3027 | 3032 | 35.87 | |||
4 | A | 3006 | 3011 | 40.66 | |||
5 | A | 2998 | 3002 | 30.42 | |||
6 | A | 2955 | 2960 | 27.65 | |||
7 | A | 2943 | 2947 | 22.08 | |||
8 | A | 2932 | 2936 | 35.60 | |||
9 | A | 2855 | 2860 | 133.85 | |||
10 | A | 2845 | 2849 | 13.08 | |||
11 | A | 1461 | 1463 | 2.77 | |||
12 | A | 1432 | 1434 | 4.76 | |||
13 | A | 1424 | 1426 | 3.76 | |||
14 | A | 1417 | 1419 | 1.14 | |||
15 | A | 1402 | 1405 | 8.43 | |||
16 | A | 1372 | 1374 | 17.99 | |||
17 | A | 1350 | 1352 | 5.93 | |||
18 | A | 1321 | 1323 | 6.33 | |||
19 | A | 1282 | 1284 | 25.39 | |||
20 | A | 1271 | 1273 | 4.55 | |||
21 | A | 1248 | 1250 | 29.32 | |||
22 | A | 1210 | 1212 | 45.46 | |||
23 | A | 1162 | 1164 | 3.09 | |||
24 | A | 1106 | 1108 | 7.60 | |||
25 | A | 1081 | 1083 | 49.96 | |||
26 | A | 1049 | 1051 | 1.93 | |||
27 | A | 1009 | 1010 | 90.53 | |||
28 | A | 986 | 987 | 14.03 | |||
29 | A | 950 | 951 | 9.26 | |||
30 | A | 907 | 909 | 10.53 | |||
31 | A | 826 | 827 | 16.08 | |||
32 | A | 783 | 785 | 7.07 | |||
33 | A | 489 | 489 | 15.12 | |||
34 | A | 463 | 463 | 6.58 | |||
35 | A | 382 | 382 | 5.95 | |||
36 | A | 329 | 329 | 7.16 | |||
37 | A | 296 | 296 | 97.23 | |||
38 | A | 261 | 262 | 82.11 | |||
39 | A | 245 | 246 | 0.54 | |||
40 | A | 176 | 176 | 3.04 | |||
41 | A | 114 | 115 | 5.63 | |||
42 | A | 93 | 93 | 6.03 |
A | B | C |
---|---|---|
0.24598 | 0.05771 | 0.04991 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.162 | 1.340 | -0.278 |
H2 | 2.014 | 1.717 | 0.022 |
O3 | -2.694 | -0.352 | -0.189 |
H4 | -3.450 | 0.244 | -0.014 |
C5 | 2.229 | -0.871 | -0.050 |
H6 | 2.282 | -0.991 | -1.151 |
H7 | 3.188 | -0.429 | 0.295 |
H8 | 2.140 | -1.876 | 0.412 |
C9 | 1.042 | 0.031 | 0.335 |
H10 | 1.019 | 0.138 | 1.449 |
C11 | -0.308 | -0.541 | -0.129 |
H12 | -0.446 | -1.553 | 0.308 |
H13 | -0.294 | -0.660 | -1.233 |
C14 | -1.508 | 0.331 | 0.260 |
H15 | -1.520 | 0.480 | 1.370 |
H16 | -1.401 | 1.336 | -0.208 |
O1 | H2 | O3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | C11 | H12 | H13 | C14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 0.9792 | 4.2124 | 4.7484 | 2.4648 | 2.7290 | 2.7497 | 3.4312 | 1.4504 | 2.1091 | 2.3919 | 3.3610 | 2.6522 | 2.9047 | 3.2632 | 2.5644 | H2 | 0.9792 | 5.1477 | 5.6599 | 2.5981 | 2.9637 | 2.4617 | 3.6168 | 1.9719 | 2.3495 | 3.2428 | 4.1021 | 3.5440 | 3.7927 | 3.9795 | 3.4443 | O3 | 4.2124 | 5.1477 | 0.9783 | 4.9522 | 5.1089 | 5.9026 | 5.1041 | 3.7920 | 4.0886 | 2.3948 | 2.5971 | 2.6355 | 1.4410 | 2.1220 | 2.1265 | H4 | 4.7484 | 5.6599 | 0.9783 | 5.7873 | 5.9732 | 6.6793 | 5.9936 | 4.5106 | 4.7043 | 3.2410 | 3.5154 | 3.5020 | 1.9637 | 2.3872 | 2.3301 | C5 | 2.4648 | 2.5981 | 4.9522 | 5.7873 | 1.1091 | 1.1110 | 1.1099 | 1.5393 | 2.1743 | 2.5590 | 2.7832 | 2.7945 | 3.9372 | 4.2297 | 4.2507 | H6 | 2.7290 | 2.9637 | 5.1089 | 5.9732 | 1.1091 | 1.7968 | 1.8021 | 2.1888 | 3.1035 | 2.8207 | 3.1448 | 2.5989 | 4.2549 | 4.7931 | 4.4577 | H7 | 2.7497 | 2.4617 | 5.9026 | 6.6793 | 1.1110 | 1.7968 | 1.7903 | 2.1951 | 2.5208 | 3.5230 | 3.8033 | 3.8099 | 4.7568 | 4.9133 | 4.9423 | H8 | 3.4312 | 3.6168 | 5.1041 | 5.9936 | 1.1099 | 1.8021 | 1.7903 | 2.2018 | 2.5275 | 2.8399 | 2.6078 | 3.1794 | 4.2660 | 4.4565 | 4.8205 | C9 | 1.4504 | 1.9719 | 3.7920 | 4.5106 | 1.5393 | 2.1888 | 2.1951 | 2.2018 | 1.1198 | 1.5372 | 2.1727 | 2.1729 | 2.5682 | 2.7989 | 2.8221 | H10 | 2.1091 | 2.3495 | 4.0886 | 4.7043 | 2.1743 | 3.1035 | 2.5208 | 2.5275 | 1.1198 | 2.1708 | 2.5112 | 3.0917 | 2.7996 | 2.5632 | 3.1682 | C11 | 2.3919 | 3.2428 | 2.3948 | 3.2410 | 2.5590 | 2.8207 | 3.5230 | 2.8399 | 1.5372 | 2.1708 | 1.1106 | 1.1111 | 1.5336 | 2.1811 | 2.1735 | H12 | 3.3610 | 4.1021 | 2.5971 | 3.5154 | 2.7832 | 3.1448 | 3.8033 | 2.6078 | 2.1727 | 2.5112 | 1.1106 | 1.7879 | 2.1628 | 2.5320 | 3.0857 | H13 | 2.6522 | 3.5440 | 2.6355 | 3.5020 | 2.7945 | 2.5989 | 3.8099 | 3.1794 | 2.1729 | 3.0917 | 1.1111 | 1.7879 | 2.1647 | 3.0949 | 2.5025 | C14 | 2.9047 | 3.7927 | 1.4410 | 1.9637 | 3.9372 | 4.2549 | 4.7568 | 4.2660 | 2.5682 | 2.7996 | 1.5336 | 2.1628 | 2.1647 | 1.1196 | 1.1135 | H15 | 3.2632 | 3.9795 | 2.1220 | 2.3872 | 4.2297 | 4.7931 | 4.9133 | 4.4565 | 2.7989 | 2.5632 | 2.1811 | 2.5320 | 3.0949 | 1.1196 | 1.7983 | H16 | 2.5644 | 3.4443 | 2.1265 | 2.3301 | 4.2507 | 4.4577 | 4.9423 | 4.8205 | 2.8221 | 3.1682 | 2.1735 | 3.0857 | 2.5025 | 1.1135 | 1.7983 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C9 | C5 | 111.025 | O1 | C9 | H10 | 109.622 | |
O1 | C9 | C11 | 106.339 | H2 | O1 | C9 | 106.903 | |
O3 | C14 | C11 | 107.201 | O3 | C14 | H15 | 111.314 | |
O3 | C14 | H16 | 112.069 | H4 | O3 | C14 | 106.967 | |
C5 | C9 | H10 | 108.678 | C5 | C9 | C11 | 112.559 | |
H6 | C5 | H7 | 108.062 | H6 | C5 | H8 | 108.604 | |
H6 | C5 | C9 | 110.417 | H7 | C5 | H8 | 107.440 | |
H7 | C5 | C9 | 110.805 | H8 | C5 | C9 | 111.392 | |
C9 | C11 | H12 | 109.222 | C9 | C11 | H13 | 109.207 | |
C9 | C11 | C14 | 113.513 | H10 | C9 | C11 | 108.554 | |
C11 | C14 | H15 | 109.595 | C11 | C14 | H16 | 109.369 | |
H12 | C11 | H13 | 107.171 | H12 | C11 | C14 | 108.708 | |
H13 | C11 | C14 | 108.827 | H15 | C14 | H16 | 107.279 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.236 | |||
2 | H | 0.126 | |||
3 | O | -0.243 | |||
4 | H | 0.128 | |||
5 | C | 0.058 | |||
6 | H | 0.011 | |||
7 | H | -0.012 | |||
8 | H | 0.002 | |||
9 | C | 0.032 | |||
10 | H | -0.031 | |||
11 | C | 0.064 | |||
12 | H | -0.009 | |||
13 | H | -0.003 | |||
14 | C | 0.134 | |||
15 | H | -0.022 | |||
16 | H | -0.001 |
x | y | z | Total | |
---|---|---|---|---|
0.960 | 0.817 | 1.277 | 1.795 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.949 | -0.201 | 0.074 |
y | -0.201 | 8.000 | 0.115 |
z | 0.074 | 0.115 | 7.237 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |