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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C4H10O (1-Propanol, 2-methyl-)
1A C1
1910171554
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 INChIKey=ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
QCISD/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4521 |
0.0031 |
-0.3491 |
|
-0.4551 |
0.0147 |
-0.3448 |
| C2 |
-0.7715 |
-0.7082 |
0.2308 |
|
0.7561 |
-0.7272 |
0.2226 |
| C3 |
1.7270 |
-0.7517 |
0.0326 |
|
-1.7444 |
-0.7095 |
0.0478 |
| C4 |
0.5159 |
1.4625 |
0.1040 |
|
-0.4792 |
1.4745 |
0.1109 |
| O5 |
-2.0070 |
-0.1141 |
-0.1575 |
|
2.0021 |
-0.1627 |
-0.1765 |
| H6 |
0.3437 |
-0.0141 |
-1.4385 |
|
-0.3574 |
-0.0034 |
-1.4352 |
| H7 |
1.6908 |
-1.7888 |
-0.3070 |
|
-1.7366 |
-1.7466 |
-0.2935 |
| H8 |
2.6061 |
-0.2826 |
-0.4116 |
|
-2.6160 |
-0.2184 |
-0.3874 |
| H9 |
1.8638 |
-0.7570 |
1.1172 |
|
-1.8712 |
-0.7132 |
1.1336 |
| H10 |
-0.3643 |
2.0180 |
-0.2232 |
|
0.4113 |
2.0088 |
-0.2238 |
| H11 |
0.5804 |
1.5261 |
1.1944 |
|
-0.5319 |
1.5378 |
1.2020 |
| H12 |
1.3921 |
1.9628 |
-0.3109 |
|
-1.3467 |
1.9966 |
-0.2950 |
| H13 |
-0.8085 |
-1.7355 |
-0.1361 |
|
0.7647 |
-1.7545 |
-0.1461 |
| H14 |
-0.6830 |
-0.7540 |
1.3254 |
|
0.6768 |
-0.7726 |
1.3179 |
| H15 |
-2.1061 |
0.7036 |
0.3395 |
|
2.1258 |
0.6515 |
0.3207 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5295 |
1.5300 |
1.5294 |
2.4693 |
1.0949 |
2.1788 |
2.1738 |
2.1727 |
2.1776 |
2.1722 |
2.1738 |
2.1581 |
2.1600 |
2.7403 |
| C2 |
1.5295 |
| 2.5067 |
2.5270 |
1.4248 |
2.1242 |
2.7422 |
3.4644 |
2.7808 |
2.7936 |
2.7836 |
3.4798 |
1.0915 |
1.0991 |
1.9458 |
| C3 |
1.5300 |
2.5067 |
| 2.5248 |
3.7928 |
2.1498 |
1.0918 |
1.0910 |
1.0932 |
3.4800 |
2.8023 |
2.7565 |
2.7249 |
2.7348 |
4.1116 |
| C4 |
1.5294 |
2.5270 |
2.5248 |
| 2.9865 |
2.1423 |
3.4814 |
2.7713 |
2.7874 |
1.0911 |
1.0941 |
1.0909 |
3.4698 |
2.8004 |
2.7399 |
| O5 |
2.4693 |
1.4248 |
3.7928 |
2.9865 |
| 2.6790 |
4.0620 |
4.6232 |
4.1257 |
2.6923 |
3.3485 |
3.9863 |
2.0164 |
2.0884 |
0.9620 |
| H6 |
1.0949 |
2.1242 |
2.1498 |
2.1423 |
2.6790 |
| 2.4989 |
2.4990 |
3.0650 |
2.4713 |
3.0595 |
2.5057 |
2.4469 |
3.0399 |
3.1110 |
| H7 |
2.1788 |
2.7422 |
1.0918 |
3.4814 |
4.0620 |
2.4989 |
| 1.7656 |
1.7671 |
4.3268 |
3.8046 |
3.7634 |
2.5057 |
3.0610 |
4.5876 |
| H8 |
2.1738 |
3.4644 |
1.0910 |
2.7713 |
4.6232 |
2.4990 |
1.7656 |
| 1.7644 |
3.7618 |
3.1550 |
2.5545 |
3.7211 |
3.7494 |
4.8726 |
| H9 |
2.1727 |
2.7808 |
1.0932 |
2.7874 |
4.1257 |
3.0650 |
1.7671 |
1.7644 |
| 3.8029 |
2.6202 |
3.1079 |
3.1096 |
2.5553 |
4.3010 |
| H10 |
2.1776 |
2.7936 |
3.4800 |
1.0911 |
2.6923 |
2.4713 |
4.3268 |
3.7618 |
3.8029 |
| 1.7732 |
1.7595 |
3.7807 |
3.1912 |
2.2535 |
| H11 |
2.1722 |
2.7836 |
2.8023 |
1.0941 |
3.3485 |
3.0595 |
3.8046 |
3.1550 |
2.6202 |
1.7732 |
| 1.7651 |
3.7865 |
2.6101 |
2.9369 |
| H12 |
2.1738 |
3.4798 |
2.7565 |
1.0909 |
3.9863 |
2.5057 |
3.7634 |
2.5545 |
3.1079 |
1.7595 |
1.7651 |
| 4.3071 |
3.7901 |
3.7745 |
| H13 |
2.1581 |
1.0915 |
2.7249 |
3.4698 |
2.0164 |
2.4469 |
2.5057 |
3.7211 |
3.1096 |
3.7807 |
3.7865 |
4.3071 |
| 1.7650 |
2.8034 |
| H14 |
2.1600 |
1.0991 |
2.7348 |
2.8004 |
2.0884 |
3.0399 |
3.0610 |
3.7494 |
2.5553 |
3.1912 |
2.6101 |
3.7901 |
1.7650 |
| 2.2632 |
| H15 |
2.7403 |
1.9458 |
4.1116 |
2.7399 |
0.9620 |
3.1110 |
4.5876 |
4.8726 |
4.3010 |
2.2535 |
2.9369 |
3.7745 |
2.8034 |
2.2632 |
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Maximum atom distance is 4.8726Å
between atoms H8 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
113.354 |
|
C2 |
C1 |
C3 |
110.033 |
|
C2 |
C1 |
C4 |
111.399 |
|
C3 |
C1 |
C4 |
111.227 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
109.718 |
|
C1 |
C2 |
H14 |
109.424 |
|
C1 |
C3 |
H7 |
111.309 |
|
C1 |
C3 |
H8 |
110.961 |
|
C1 |
C3 |
H9 |
110.744 |
|
C1 |
C4 |
H10 |
111.295 |
|
C1 |
C4 |
H11 |
110.680 |
|
C1 |
C4 |
H12 |
111.001 |
|
C2 |
C1 |
H6 |
106.903 |
|
C2 |
O5 |
H15 |
107.637 |
|
C3 |
C1 |
H6 |
108.839 |
|
C4 |
C1 |
H6 |
108.296 |
|
O5 |
C2 |
H13 |
105.750 |
|
O5 |
C2 |
H14 |
111.015 |
|
H7 |
C3 |
H8 |
107.973 |
|
H7 |
C3 |
H9 |
107.944 |
|
H8 |
C3 |
H9 |
107.767 |
|
H10 |
C4 |
H11 |
108.475 |
|
H10 |
C4 |
H12 |
107.486 |
|
H11 |
C4 |
H12 |
107.763 |
|
H13 |
C2 |
H14 |
107.354 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.