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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -380.942679 |
Energy at 298.15K | |
HF Energy | -380.942679 |
Nuclear repulsion energy | 359.856981 |
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 | 3538 | 3233 | 24.91 | |||
2 | A | 3416 | 3121 | 4.56 | |||
3 | A | 3415 | 3120 | 2.51 | |||
4 | A | 3390 | 3097 | 7.45 | |||
5 | A | 3379 | 3087 | 0.93 | |||
6 | A | 3365 | 3074 | 0.00 | |||
7 | A | 3359 | 3069 | 0.11 | |||
8 | A | 3281 | 2998 | 8.60 | |||
9 | A | 3275 | 2992 | 4.57 | |||
10 | A | 3264 | 2982 | 0.28 | |||
11 | A | 3260 | 2978 | 2.46 | |||
12 | A | 3247 | 2967 | 3.50 | |||
13 | A | 1839 | 1681 | 54.12 | |||
14 | A | 1660 | 1517 | 3.68 | |||
15 | A | 1649 | 1507 | 4.12 | |||
16 | A | 1648 | 1506 | 1.44 | |||
17 | A | 1632 | 1491 | 1.01 | |||
18 | A | 1624 | 1484 | 0.98 | |||
19 | A | 1604 | 1466 | 4.41 | |||
20 | A | 1536 | 1403 | 0.40 | |||
21 | A | 1504 | 1374 | 0.95 | |||
22 | A | 1469 | 1342 | 1.89 | |||
23 | A | 1424 | 1301 | 26.23 | |||
24 | A | 1403 | 1282 | 0.06 | |||
25 | A | 1393 | 1272 | 0.03 | |||
26 | A | 1386 | 1267 | 0.98 | |||
27 | A | 1361 | 1243 | 0.17 | |||
28 | A | 1322 | 1208 | 0.16 | |||
29 | A | 1299 | 1187 | 0.11 | |||
30 | A | 1201 | 1098 | 34.48 | |||
31 | A | 1169 | 1068 | 0.60 | |||
32 | A | 1154 | 1054 | 67.35 | |||
33 | A | 1128 | 1030 | 4.68 | |||
34 | A | 1114 | 1018 | 8.50 | |||
35 | A | 1074 | 982 | 21.10 | |||
36 | A | 1027 | 938 | 0.02 | |||
37 | A | 967 | 883 | 4.07 | |||
38 | A | 893 | 816 | 2.47 | |||
39 | A | 866 | 791 | 3.43 | |||
40 | A | 795 | 727 | 0.09 | |||
41 | A | 760 | 694 | 11.88 | |||
42 | A | 665 | 607 | 60.20 | |||
43 | A | 563 | 515 | 8.51 | |||
44 | A | 496 | 453 | 4.14 | |||
45 | A | 465 | 425 | 17.97 | |||
46 | A | 394 | 360 | 0.44 | |||
47 | A | 294 | 268 | 2.33 | |||
48 | A | 234 | 213 | 0.00 | |||
49 | A | 210 | 192 | 0.40 | |||
50 | A | 128 | 117 | 0.00 | |||
51 | A | 110 | 100 | 0.03 | |||
52 | A | 92 | 84 | 0.41 | |||
53 | A | 53 | 48 | 0.00 | |||
54 | A | 18i | 16i | 0.12 |
A | B | C |
---|---|---|
0.22721 | 0.02072 | 0.01934 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 4.148 | -0.212 | 0.000 |
C2 | 2.785 | 0.538 | -0.000 |
C3 | 1.570 | -0.440 | 0.000 |
C4 | 0.205 | 0.316 | -0.000 |
C5 | -1.007 | -0.663 | 0.000 |
C6 | -2.374 | 0.107 | -0.000 |
O7 | -3.449 | -0.849 | -0.000 |
O8 | -2.576 | 1.352 | -0.000 |
H9 | 4.988 | 0.507 | -0.000 |
H10 | 4.241 | -0.854 | 0.896 |
H11 | 4.241 | -0.854 | -0.896 |
H12 | 2.726 | 1.195 | -0.893 |
H13 | 2.726 | 1.195 | 0.893 |
H14 | 1.626 | -1.096 | 0.893 |
H15 | 1.626 | -1.096 | -0.893 |
H16 | 0.142 | 0.973 | -0.892 |
H17 | 0.142 | 0.973 | 0.892 |
H18 | -0.972 | -1.322 | 0.894 |
H19 | -0.972 | -1.323 | -0.893 |
H20 | -4.272 | -0.209 | -0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | O8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5552 | 2.5883 | 3.9782 | 5.1746 | 6.5299 | 7.6236 | 6.9031 | 1.1062 | 1.1062 | 1.1062 | 2.1905 | 2.1905 | 2.8175 | 2.8175 | 4.2717 | 4.2717 | 5.3142 | 5.3142 | 8.4198 | C2 | 1.5552 | 1.5604 | 2.5902 | 3.9783 | 5.1777 | 6.3871 | 5.4227 | 2.2031 | 2.2045 | 2.2045 | 1.1098 | 1.1098 | 2.1939 | 2.1939 | 2.8238 | 2.8238 | 4.2868 | 4.2868 | 7.0970 | C3 | 2.5883 | 1.5604 | 1.5601 | 2.5863 | 3.9815 | 5.0353 | 4.5158 | 3.5475 | 2.8481 | 2.8481 | 2.1919 | 2.1919 | 1.1100 | 1.1100 | 2.1976 | 2.1976 | 2.8346 | 2.8347 | 5.8460 | C4 | 3.9782 | 2.5902 | 1.5601 | 1.5580 | 2.5875 | 3.8352 | 2.9672 | 4.7874 | 4.2969 | 4.2969 | 2.8148 | 2.8148 | 2.1939 | 2.1939 | 1.1095 | 1.1095 | 2.2063 | 2.2063 | 4.5076 | C5 | 5.1746 | 3.9783 | 2.5863 | 1.5580 | 1.5690 | 2.4491 | 2.5531 | 6.1086 | 5.3276 | 5.3276 | 4.2639 | 4.2639 | 2.8143 | 2.8143 | 2.1889 | 2.1889 | 1.1111 | 1.1111 | 3.2962 | C6 | 6.5299 | 5.1777 | 3.9815 | 2.5875 | 1.5690 | 1.4383 | 1.2607 | 7.3735 | 6.7445 | 6.7446 | 5.2904 | 5.2904 | 4.2719 | 4.2719 | 2.8065 | 2.8064 | 2.1930 | 2.1930 | 1.9240 | O7 | 7.6236 | 6.3871 | 5.0353 | 3.8352 | 2.4491 | 1.4383 | 2.3671 | 8.5458 | 7.7423 | 7.7422 | 6.5650 | 6.5651 | 5.1593 | 5.1593 | 4.1241 | 4.1242 | 2.6760 | 2.6759 | 1.0419 | O8 | 6.9031 | 5.4227 | 4.5158 | 2.9672 | 2.5531 | 1.2607 | 2.3671 | 7.6112 | 7.2206 | 7.2207 | 5.3785 | 5.3783 | 4.9443 | 4.9444 | 2.8855 | 2.8852 | 3.2438 | 3.2439 | 2.3051 | H9 | 1.1062 | 2.2031 | 3.5475 | 4.7874 | 6.1086 | 7.3735 | 8.5458 | 7.6112 | 1.7928 | 1.7928 | 2.5278 | 2.5278 | 3.8305 | 3.8305 | 4.9499 | 4.9499 | 6.2982 | 6.2983 | 9.2880 | H10 | 1.1062 | 2.2045 | 2.8481 | 4.2969 | 5.3276 | 6.7445 | 7.7423 | 7.2206 | 1.7928 | 1.7918 | 3.1134 | 2.5483 | 2.6261 | 3.1776 | 4.8310 | 4.4879 | 5.2337 | 5.5312 | 8.5843 | H11 | 1.1062 | 2.2045 | 2.8481 | 4.2969 | 5.3276 | 6.7446 | 7.7422 | 7.2207 | 1.7928 | 1.7918 | 2.5483 | 3.1134 | 3.1776 | 2.6261 | 4.4879 | 4.8310 | 5.5311 | 5.2338 | 8.5843 | H12 | 2.1905 | 1.1098 | 2.1919 | 2.8148 | 4.2639 | 5.2904 | 6.5650 | 5.3785 | 2.5278 | 3.1134 | 2.5483 | 1.7856 | 3.1059 | 2.5410 | 2.5932 | 3.1482 | 4.8162 | 4.4728 | 7.1927 | H13 | 2.1905 | 1.1098 | 2.1919 | 2.8148 | 4.2639 | 5.2904 | 6.5651 | 5.3783 | 2.5278 | 2.5483 | 3.1134 | 1.7856 | 2.5410 | 3.1059 | 3.1482 | 2.5933 | 4.4728 | 4.8163 | 7.1927 | H14 | 2.8175 | 2.1939 | 1.1100 | 2.1939 | 2.8143 | 4.2719 | 5.1593 | 4.9443 | 3.8305 | 2.6261 | 3.1776 | 3.1059 | 2.5410 | 1.7865 | 3.1099 | 2.5464 | 2.6077 | 3.1610 | 6.0310 | H15 | 2.8175 | 2.1939 | 1.1100 | 2.1939 | 2.8143 | 4.2719 | 5.1593 | 4.9444 | 3.8305 | 3.1776 | 2.6261 | 2.5410 | 3.1059 | 1.7865 | 2.5464 | 3.1099 | 3.1609 | 2.6077 | 6.0309 | H16 | 4.2717 | 2.8238 | 2.1976 | 1.1095 | 2.1889 | 2.8065 | 4.1241 | 2.8855 | 4.9499 | 4.8310 | 4.4879 | 2.5932 | 3.1482 | 3.1099 | 2.5464 | 1.7843 | 3.1139 | 2.5513 | 4.6557 | H17 | 4.2717 | 2.8238 | 2.1976 | 1.1095 | 2.1889 | 2.8064 | 4.1242 | 2.8852 | 4.9499 | 4.4879 | 4.8310 | 3.1482 | 2.5933 | 2.5464 | 3.1099 | 1.7843 | 2.5513 | 3.1139 | 4.6557 | H18 | 5.3142 | 4.2868 | 2.8346 | 2.2063 | 1.1111 | 2.1930 | 2.6760 | 3.2438 | 6.2982 | 5.2337 | 5.5311 | 4.8162 | 4.4728 | 2.6077 | 3.1609 | 3.1139 | 2.5513 | 1.7865 | 3.5958 | H19 | 5.3142 | 4.2868 | 2.8347 | 2.2063 | 1.1111 | 2.1930 | 2.6759 | 3.2439 | 6.2983 | 5.5312 | 5.2338 | 4.4728 | 4.8163 | 3.1610 | 2.6077 | 2.5513 | 3.1139 | 1.7865 | 3.5957 | H20 | 8.4198 | 7.0970 | 5.8460 | 4.5076 | 3.2962 | 1.9240 | 1.0419 | 2.3051 | 9.2880 | 8.5843 | 8.5843 | 7.1927 | 7.1927 | 6.0310 | 6.0309 | 4.6557 | 4.6557 | 3.5958 | 3.5957 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.357 | C1 | C2 | H12 | 109.426 | |
C1 | C2 | H13 | 109.426 | C2 | C1 | H9 | 110.614 | |
C2 | C1 | H10 | 110.723 | C2 | C1 | H11 | 110.723 | |
C2 | C3 | C4 | 112.213 | C2 | C3 | H14 | 109.323 | |
C2 | C3 | H15 | 109.323 | C3 | C2 | H12 | 109.185 | |
C3 | C2 | H13 | 109.185 | C3 | C4 | C5 | 112.086 | |
C3 | C4 | H16 | 109.658 | C3 | C4 | H17 | 109.658 | |
C4 | C3 | H14 | 109.343 | C4 | C3 | H15 | 109.343 | |
C4 | C5 | C6 | 111.682 | C4 | C5 | H18 | 110.384 | |
C4 | C5 | H19 | 110.385 | C5 | C4 | H16 | 109.131 | |
C5 | C4 | H17 | 109.131 | C5 | C6 | O7 | 108.976 | |
C5 | C6 | O8 | 128.589 | C6 | C5 | H18 | 108.615 | |
C6 | C5 | H19 | 108.615 | C6 | O7 | H20 | 100.523 | |
O7 | C6 | O8 | 122.435 | H9 | C1 | H10 | 108.258 | |
H9 | C1 | H11 | 108.258 | H10 | C1 | H11 | 108.171 | |
H12 | C2 | H13 | 107.122 | H14 | C3 | H15 | 107.165 | |
H16 | C4 | H17 | 107.043 | H18 | C5 | H19 | 107.019 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.233 | |||
2 | C | -0.139 | |||
3 | C | -0.140 | |||
4 | C | -0.140 | |||
5 | C | -0.161 | |||
6 | C | 0.162 | |||
7 | O | -0.192 | |||
8 | O | -0.203 | |||
9 | H | 0.077 | |||
10 | H | 0.076 | |||
11 | H | 0.076 | |||
12 | H | 0.073 | |||
13 | H | 0.073 | |||
14 | H | 0.072 | |||
15 | H | 0.072 | |||
16 | H | 0.079 | |||
17 | H | 0.079 | |||
18 | H | 0.088 | |||
19 | H | 0.088 | |||
20 | H | 0.191 |
x | y | z | Total | |
---|---|---|---|---|
-0.084 | -0.756 | 0.000 | 0.760 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.600 | 0.004 | 0.000 |
y | 0.004 | 5.652 | 0.000 |
z | 0.000 | 0.000 | 4.128 |
<r2> | 529.711 |
---|---|
(<r2>)1/2 | 23.015 |