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 | -266.862431 |
Energy at 298.15K | |
Nuclear repulsion energy | 156.607118 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.025 | 0.773 | 0.231 |
C2 | -1.361 | 0.364 | -0.213 |
C3 | 1.031 | -0.355 | 0.100 |
O4 | -1.837 | -0.716 | 0.039 |
O5 | 2.186 | -0.175 | -0.193 |
H6 | -0.044 | 1.016 | 1.303 |
H7 | 0.390 | 1.665 | -0.284 |
H8 | -1.931 | 1.120 | -0.792 |
H9 | 0.623 | -1.365 | 0.298 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5109 | 1.5171 | 2.3914 | 2.3977 | 1.1017 | 1.0935 | 2.2342 | 2.2212 | C2 | 1.5109 | 2.5168 | 1.2072 | 3.5872 | 2.1110 | 2.1827 | 1.1102 | 2.6807 | C3 | 1.5171 | 2.5168 | 2.8909 | 1.2045 | 2.1176 | 2.1537 | 3.4269 | 1.1077 | O4 | 2.3914 | 1.2072 | 2.8909 | 4.0650 | 2.7951 | 3.2766 | 2.0180 | 2.5566 | O5 | 2.3977 | 3.5872 | 1.2045 | 4.0650 | 2.9377 | 2.5729 | 4.3572 | 2.0246 | H6 | 1.1017 | 2.1110 | 2.1176 | 2.7951 | 2.9377 | 1.7694 | 2.8216 | 2.6694 | H7 | 1.0935 | 2.1827 | 2.1537 | 3.2766 | 2.5729 | 1.7694 | 2.4380 | 3.0947 | H8 | 2.2342 | 1.1102 | 3.4269 | 2.0180 | 4.3572 | 2.8216 | 2.4380 | 3.7266 | H9 | 2.2212 | 2.6807 | 1.1077 | 2.5566 | 2.0246 | 2.6694 | 3.0947 | 3.7266 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 122.840 | C1 | C2 | H8 | 116.109 | |
C1 | C3 | O5 | 123.111 | C1 | C3 | H9 | 114.708 | |
C2 | C1 | C3 | 112.439 | C2 | C1 | H6 | 106.754 | |
C2 | C1 | H7 | 112.897 | C3 | C1 | H6 | 106.849 | |
C3 | C1 | H7 | 110.114 | O4 | C2 | H8 | 121.051 | |
O5 | C3 | H9 | 122.180 | H6 | C1 | H7 | 107.418 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.503 | |||
2 | C | 0.223 | |||
3 | C | 0.249 | |||
4 | O | -0.374 | |||
5 | O | -0.375 | |||
6 | H | 0.242 | |||
7 | H | 0.215 | |||
8 | H | 0.154 | |||
9 | H | 0.169 |
x | y | z | Total | |
---|---|---|---|---|
-1.126 | 2.064 | 0.434 | 2.391 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 126.083 |
---|---|
(<r2>)1/2 | 11.229 |