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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -382.684596 |
Energy at 298.15K | -382.693202 |
HF Energy | -382.684596 |
Nuclear repulsion energy | 401.720995 |
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' | 3253 | 3089 | 9.17 | |||
2 | A' | 3247 | 3083 | 6.02 | |||
3 | A' | 3238 | 3075 | 9.76 | |||
4 | A' | 3229 | 3066 | 4.44 | |||
5 | A' | 3219 | 3057 | 0.03 | |||
6 | A' | 3196 | 3035 | 7.95 | |||
7 | A' | 3079 | 2924 | 1.18 | |||
8 | A' | 1749 | 1661 | 93.48 | |||
9 | A' | 1656 | 1572 | 15.76 | |||
10 | A' | 1636 | 1554 | 9.04 | |||
11 | A' | 1552 | 1474 | 0.34 | |||
12 | A' | 1525 | 1448 | 14.62 | |||
13 | A' | 1513 | 1437 | 19.44 | |||
14 | A' | 1433 | 1361 | 51.77 | |||
15 | A' | 1388 | 1318 | 4.89 | |||
16 | A' | 1358 | 1290 | 2.02 | |||
17 | A' | 1295 | 1229 | 188.33 | |||
18 | A' | 1244 | 1181 | 22.41 | |||
19 | A' | 1233 | 1171 | 9.01 | |||
20 | A' | 1132 | 1075 | 9.27 | |||
21 | A' | 1123 | 1067 | 1.62 | |||
22 | A' | 1068 | 1014 | 7.90 | |||
23 | A' | 1047 | 994 | 0.01 | |||
24 | A' | 977 | 928 | 29.20 | |||
25 | A' | 758 | 720 | 0.07 | |||
26 | A' | 659 | 625 | 0.68 | |||
27 | A' | 596 | 566 | 21.96 | |||
28 | A' | 479 | 455 | 0.69 | |||
29 | A' | 375 | 356 | 1.43 | |||
30 | A' | 225 | 214 | 5.45 | |||
31 | A" | 3147 | 2988 | 3.88 | |||
32 | A" | 1548 | 1470 | 16.28 | |||
33 | A" | 1100 | 1045 | 3.13 | |||
34 | A" | 1060 | 1007 | 0.91 | |||
35 | A" | 1036 | 984 | 0.72 | |||
36 | A" | 981 | 931 | 4.02 | |||
37 | A" | 890 | 846 | 0.33 | |||
38 | A" | 816 | 775 | 26.61 | |||
39 | A" | 739 | 702 | 70.29 | |||
40 | A" | 639 | 607 | 12.84 | |||
41 | A" | 443 | 421 | 1.34 | |||
42 | A" | 429 | 408 | 0.02 | |||
43 | A" | 203 | 193 | 1.03 | |||
44 | A" | 160 | 152 | 0.03 | |||
45 | A" | 83 | 79 | 3.12 |
A | B | C |
---|---|---|
0.12216 | 0.04102 | 0.03089 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.515 | 2.283 | 0.000 |
C2 | 0.118 | 1.699 | 0.000 |
C3 | 0.000 | 0.213 | 0.000 |
O4 | -0.892 | 2.413 | 0.000 |
C5 | 1.100 | -0.648 | 0.000 |
C6 | -1.293 | -0.321 | 0.000 |
C7 | 0.906 | -2.027 | 0.000 |
C8 | -1.488 | -1.695 | 0.000 |
C9 | -0.385 | -2.551 | 0.000 |
H10 | 1.438 | 3.370 | 0.000 |
H11 | 2.067 | 1.956 | 0.888 |
H12 | 2.067 | 1.956 | -0.888 |
H13 | 2.108 | -0.251 | 0.000 |
H14 | -2.122 | 0.375 | 0.000 |
H15 | 1.761 | -2.693 | 0.000 |
H16 | -2.491 | -2.102 | 0.000 |
H17 | -0.532 | -3.625 | 0.000 |
C1 | C2 | C3 | O4 | C5 | C6 | C7 | C8 | C9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5138 | 2.5648 | 2.4099 | 2.9600 | 3.8287 | 4.3525 | 4.9834 | 5.1940 | 1.0905 | 1.0955 | 1.0955 | 2.6016 | 4.1064 | 4.9816 | 5.9391 | 6.2520 | C2 | 1.5138 | 1.4912 | 1.2360 | 2.5450 | 2.4638 | 3.8091 | 3.7547 | 4.2804 | 2.1300 | 2.1577 | 2.1577 | 2.7861 | 2.6017 | 4.6895 | 4.6106 | 5.3637 | C3 | 2.5648 | 1.4912 | 2.3738 | 1.3971 | 1.3984 | 2.4163 | 2.4192 | 2.7909 | 3.4698 | 2.8464 | 2.8464 | 2.1580 | 2.1283 | 3.3975 | 3.4008 | 3.8743 | O4 | 2.4099 | 1.2360 | 2.3738 | 3.6521 | 2.7627 | 4.7901 | 4.1505 | 4.9898 | 2.5193 | 3.1230 | 3.1230 | 4.0112 | 2.3798 | 5.7535 | 4.7897 | 6.0482 | C5 | 2.9600 | 2.5450 | 1.3971 | 3.6521 | 2.4152 | 1.3925 | 2.7917 | 2.4144 | 4.0329 | 2.9166 | 2.9166 | 1.0830 | 3.3811 | 2.1487 | 3.8748 | 3.3950 | C6 | 3.8287 | 2.4638 | 1.3984 | 2.7627 | 2.4152 | 2.7833 | 1.3878 | 2.4079 | 4.5917 | 4.1549 | 4.1549 | 3.4010 | 1.0831 | 3.8665 | 2.1470 | 3.3903 | C7 | 4.3525 | 3.8091 | 2.4163 | 4.7901 | 1.3925 | 2.7833 | 2.4169 | 1.3940 | 5.4238 | 4.2431 | 4.2431 | 2.1447 | 3.8657 | 1.0832 | 3.3985 | 2.1499 | C8 | 4.9834 | 3.7547 | 2.4192 | 4.1505 | 2.7917 | 1.3878 | 2.4169 | 1.3959 | 5.8497 | 5.1728 | 5.1728 | 3.8747 | 2.1655 | 3.3983 | 1.0831 | 2.1534 | C9 | 5.1940 | 4.2804 | 2.7909 | 4.9898 | 2.4144 | 2.4079 | 1.3940 | 1.3959 | 6.1963 | 5.2080 | 5.2080 | 3.3926 | 3.4034 | 2.1508 | 2.1534 | 1.0835 | H10 | 1.0905 | 2.1300 | 3.4698 | 2.5193 | 4.0329 | 4.5917 | 5.4238 | 5.8497 | 6.1963 | 1.7843 | 1.7843 | 3.6823 | 4.6525 | 6.0719 | 6.7373 | 7.2676 | H11 | 1.0955 | 2.1577 | 2.8464 | 3.1230 | 2.9166 | 4.1549 | 4.2431 | 5.1728 | 5.2080 | 1.7843 | 1.7755 | 2.3790 | 4.5649 | 4.7431 | 6.1677 | 6.2205 | H12 | 1.0955 | 2.1577 | 2.8464 | 3.1230 | 2.9166 | 4.1549 | 4.2431 | 5.1728 | 5.2080 | 1.7843 | 1.7755 | 2.3790 | 4.5649 | 4.7431 | 6.1677 | 6.2205 | H13 | 2.6016 | 2.7861 | 2.1580 | 4.0112 | 1.0830 | 3.4010 | 2.1447 | 3.8747 | 3.3926 | 3.6823 | 2.3790 | 2.3790 | 4.2759 | 2.4669 | 4.9578 | 4.2844 | H14 | 4.1064 | 2.6017 | 2.1283 | 2.3798 | 3.3811 | 1.0831 | 3.8657 | 2.1655 | 3.4034 | 4.6525 | 4.5649 | 4.5649 | 4.2759 | 4.9489 | 2.5050 | 4.3047 | H15 | 4.9816 | 4.6895 | 3.3975 | 5.7535 | 2.1487 | 3.8665 | 1.0832 | 3.3983 | 2.1508 | 6.0719 | 4.7431 | 4.7431 | 2.4669 | 4.9489 | 4.2930 | 2.4753 | H16 | 5.9391 | 4.6106 | 3.4008 | 4.7897 | 3.8748 | 2.1470 | 3.3985 | 1.0831 | 2.1534 | 6.7373 | 6.1677 | 6.1677 | 4.9578 | 2.5050 | 4.2930 | 2.4812 | H17 | 6.2520 | 5.3637 | 3.8743 | 6.0482 | 3.3950 | 3.3903 | 2.1499 | 2.1534 | 1.0835 | 7.2676 | 6.2205 | 6.2205 | 4.2844 | 4.3047 | 2.4753 | 2.4812 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 117.185 | C1 | C2 | O4 | 122.094 | |
C2 | C1 | H10 | 108.650 | C2 | C1 | H11 | 110.538 | |
C2 | C1 | H12 | 110.538 | C2 | C3 | C5 | 123.518 | |
C2 | C3 | C6 | 116.957 | C3 | C2 | O4 | 120.721 | |
C3 | C5 | C7 | 120.031 | C3 | C5 | H13 | 120.414 | |
C3 | C6 | C8 | 120.514 | C3 | C6 | H14 | 117.549 | |
C5 | C3 | C6 | 119.525 | C5 | C7 | C9 | 120.100 | |
C5 | C7 | H15 | 119.910 | C6 | C8 | C9 | 119.766 | |
C6 | C8 | H16 | 120.164 | C7 | C5 | H13 | 119.555 | |
C7 | C9 | C8 | 120.064 | C7 | C9 | H17 | 119.886 | |
C8 | C6 | H14 | 121.937 | C8 | C9 | H17 | 120.050 | |
C9 | C7 | H15 | 119.990 | C9 | C8 | H16 | 120.070 | |
H10 | C1 | H11 | 109.419 | H10 | C1 | H12 | 109.419 | |
H11 | C1 | H12 | 108.260 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.710 | |||
2 | C | 0.441 | |||
3 | C | -0.115 | |||
4 | O | -0.467 | |||
5 | C | -0.225 | |||
6 | C | -0.180 | |||
7 | C | -0.217 | |||
8 | C | -0.223 | |||
9 | C | -0.212 | |||
10 | H | 0.256 | |||
11 | H | 0.244 | |||
12 | H | 0.244 | |||
13 | H | 0.225 | |||
14 | H | 0.254 | |||
15 | H | 0.228 | |||
16 | H | 0.230 | |||
17 | H | 0.230 |
x | y | z | Total | |
---|---|---|---|---|
2.014 | -2.140 | 0.000 | 2.939 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.741 | 0.370 | 0.000 |
y | 0.370 | 15.662 | 0.000 |
z | 0.000 | 0.000 | 4.240 |
<r2> | 343.056 |
---|---|
(<r2>)1/2 | 18.522 |