Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.517 | 2 | 4 | 1998Kuc | rs | ||
rCO | 1.411 | 1 | 2 | 1998Kuc | rs | ||
rCH | 1.092 | 4 | 10 | 1998Kuc | rs, end carbon | ||
rCH | 1.090 | 4 | 12 | 1998Kuc | rs, end carbon, out of plane | ||
rCH | 1.100 | 2 | 6 | 1998Kuc | rs, interior carbon | ||
aCCO | 108.4 | 1 | 2 | 4 | 1998Kuc | ||
aCOC | 112.1 | 2 | 1 | 3 | 1998Kuc | ||
aHCC | 110.2 | 2 | 4 | 10 | 1998Kuc | interior C - end C - in plane H | |
aHCC | 110.2 | 2 | 4 | 12 | 1998Kuc | interior C - end C - out plane H | |
aHCH | 108.9 | 10 | 4 | 12 | 1998Kuc | out H - end C - in H | |
aHCH | 108.2 | 12 | 4 | 13 | 1998Kuc | out H - end C - out H | |
aHCC | 110.4 | 4 | 2 | 6 | 1998Kuc | end C - interior C - H | |
aHCO | 110 | 1 | 2 | 6 | 1998Kuc | ||
aHCH | 107.6 | 6 | 2 | 7 | 1998Kuc | interior C | |
dCCOC | 180 | 3 | 1 | 2 | 4 | 1998Kuc | from symmetry |
dHCOX | 120.8 | 255 | 1 | 2 | 6 | from symmetry, X is on C2V axis | |
dHCCH | 120.21 | 10 | 4 | 2 | 12 | from symmetry, end CH3, ip H to op Hs |
Bond Type | Count |
---|---|
H-C | 10 |
C-C | 2 |
C-O | 2 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.0000 | 0.0000 | 0.2696 |
C2 | 0.0000 | 1.1705 | -0.5184 |
C3 | 0.0000 | -1.1705 | -0.5184 |
C4 | 0.0000 | 2.3716 | 0.4082 |
C5 | 0.0000 | -2.3716 | 0.4082 |
H6 | -0.8879 | 1.1870 | -1.1676 |
H7 | 0.8879 | 1.1870 | -1.1676 |
H8 | 0.8879 | -1.1870 | -1.1676 |
H9 | -0.8879 | -1.1870 | -1.1676 |
H10 | 0.0000 | 3.2961 | -0.1729 |
H11 | 0.0000 | -3.2961 | -0.1729 |
H12 | 0.8840 | 2.3552 | 1.0456 |
H13 | -0.8840 | 2.3552 | 1.0456 |
H14 | -0.8840 | -2.3552 | 1.0456 |
H15 | 0.8840 | -2.3552 | 1.0456 |
O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.4110 | 1.4110 | 2.3756 | 2.3756 | 2.0646 | 2.0646 | 2.0646 | 2.0646 | 3.3257 | 3.3257 | 2.6326 | 2.6326 | 2.6326 | 2.6326 | |
C2 | 1.4110 | 2.3409 | 1.5170 | 3.6612 | 1.1000 | 1.1000 | 2.6014 | 2.6014 | 2.1535 | 4.4799 | 2.1520 | 2.1520 | 3.9570 | 3.9570 | |
C3 | 1.4110 | 2.3409 | 3.6612 | 1.5170 | 2.6014 | 2.6014 | 1.1000 | 1.1000 | 4.4799 | 2.1535 | 3.9570 | 3.9570 | 2.1520 | 2.1520 | |
C4 | 2.3756 | 1.5170 | 3.6612 | 4.7431 | 2.1621 | 2.1621 | 3.9918 | 3.9918 | 1.0920 | 5.6974 | 1.0900 | 1.0900 | 4.8507 | 4.8507 | |
C5 | 2.3756 | 3.6612 | 1.5170 | 4.7431 | 3.9918 | 3.9918 | 2.1621 | 2.1621 | 5.6974 | 1.0920 | 4.8507 | 4.8507 | 1.0900 | 1.0900 | |
H6 | 2.0646 | 1.1000 | 2.6014 | 2.1621 | 3.9918 | 1.7758 | 2.9646 | 2.3740 | 2.4952 | 4.6772 | 3.0664 | 2.5026 | 4.1767 | 4.5370 | |
H7 | 2.0646 | 1.1000 | 2.6014 | 2.1621 | 3.9918 | 1.7758 | 2.3740 | 2.9646 | 2.4952 | 4.6772 | 2.5026 | 3.0664 | 4.5370 | 4.1767 | |
H8 | 2.0646 | 2.6014 | 1.1000 | 3.9918 | 2.1621 | 2.9646 | 2.3740 | 1.7758 | 4.6772 | 2.4952 | 4.1767 | 4.5370 | 3.0664 | 2.5026 | |
H9 | 2.0646 | 2.6014 | 1.1000 | 3.9918 | 2.1621 | 2.3740 | 2.9646 | 1.7758 | 4.6772 | 2.4952 | 4.5370 | 4.1767 | 2.5026 | 3.0664 | |
H10 | 3.3257 | 2.1535 | 4.4799 | 1.0920 | 5.6974 | 2.4952 | 2.4952 | 4.6772 | 4.6772 | 6.5922 | 1.7753 | 1.7753 | 5.8483 | 5.8483 | |
H11 | 3.3257 | 4.4799 | 2.1535 | 5.6974 | 1.0920 | 4.6772 | 4.6772 | 2.4952 | 2.4952 | 6.5922 | 5.8483 | 5.8483 | 1.7753 | 1.7753 | |
H12 | 2.6326 | 2.1520 | 3.9570 | 1.0900 | 4.8507 | 3.0664 | 2.5026 | 4.1767 | 4.5370 | 1.7753 | 5.8483 | 1.7681 | 5.0312 | 4.7103 | |
H13 | 2.6326 | 2.1520 | 3.9570 | 1.0900 | 4.8507 | 2.5026 | 3.0664 | 4.5370 | 4.1767 | 1.7753 | 5.8483 | 1.7681 | 4.7103 | 5.0312 | |
H14 | 2.6326 | 3.9570 | 2.1520 | 4.8507 | 1.0900 | 4.1767 | 4.5370 | 3.0664 | 2.5026 | 5.8483 | 1.7753 | 5.0312 | 4.7103 | 1.7681 | |
H15 | 2.6326 | 3.9570 | 2.1520 | 4.8507 | 1.0900 | 4.5370 | 4.1767 | 2.5026 | 3.0664 | 5.8483 | 1.7753 | 4.7103 | 5.0312 | 1.7681 |
squib | reference | DOI |
---|---|---|
1998Kuc | K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 | 10.1007/978-3-642-45748-7 |
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